NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
652936 | 6snj | 34427 | cing | 1-original | 5 | unknown | unknown |
# Restraints file 2: prmtop %VERSION VERSION_STAMP = V0001.000 DATE = 08/22/19 15:53:44 %FLAG TITLE %FORMAT(20a4) default_name %FLAG POINTERS %FORMAT(10I8) 2845 17 1256 1676 2863 2388 6106 6270 0 0 15684 159 1676 2388 6270 90 215 263 39 0 0 0 0 0 0 0 0 0 34 0 0 %FLAG ATOM_NAME %FORMAT(20a4) H5T O5' C5' H5'1H5'2C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2'1O2' HO'2O3' P O1P O2P O5' C5' H5'1H5'2C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2'1O2' HO'2O3' P O1P O2P O5' C5' H5'1H5'2C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2'1O2' HO'2O3' P O1P O2P O5' C5' H5'1H5'2C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 N6 H61 H62 N1 C2 H2 N3 C4 C3' H3' C2' H2'1O2' HO'2O3' P O1P O2P O5' C5' H5'1H5'2 C4' H4' O4' C1' H1' N1 C6 H6 C5 H5 C4 O4 N3 H3 C2 O2 C3' H3' C2' H2'1 O2' HO'2O3' P O1P O2P O5' C5' H5'1H5'2C4' H4' O4' C1' H1' N1 C6 H6 C5 H5 C4 O4 N3 H3 C2 O2 C3' H3' C2' H2'1O2' HO'2O3' P O1P O2P O5' C5' H5'1H5'2 C4' H4' O4' C1' H1' N1 C6 H6 C5 H5 C4 O4 N3 H3 C2 O2 C3' H3' C2' H2'1 O2' HO'2O3' P O1P O2P O5' C5' H5'1H5'2C4' H4' O4' C1' H1' N1 C6 H6 C5 H5 C4 N4 H41 H42 N3 C2 O2 C3' H3' C2' H2'1O2' HO'2O3' P O1P O2P O5' C5' H5'1 H5'2C4' H4' O4' C1' H1' N1 C6 H6 C5 H5 C4 N4 H41 H42 N3 C2 O2 C3' H3' C2' H2'1O2' HO'2O3' P O1P O2P O5' C5' H5'1H5'2C4' H4' O4' C1' H1' N1 C6 H6 C5 H5 C4 N4 H41 H42 N3 C2 O2 C3' H3' C2' H2'1O2' HO'2O3' P O1P O2P O5' C5' H5'1H5'2C4' H4' O4' C1' H1' N1 C6 H6 C5 H5 C4 N4 H41 H42 N3 C2 O2 C3' H3' C2' H2'1O2' HO'2O3' P O1P O2P O5' C5' H5'1H5'2C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 N6 H61 H62 N1 C2 H2 N3 C4 C3' H3' C2' H2'1O2' HO'2O3' P O1P O2P O5' C5' H5'1H5'2C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 N6 H61 H62 N1 C2 H2 N3 C4 C3' H3' C2' H2'1O2' HO'2O3' P O1P O2P O5' C5' H5'1H5'2 C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 N6 H61 H62 N1 C2 H2 N3 C4 C3' H3' C2' H2'1O2' HO'2O3' P O1P O2P O5' C5' H5'1H5'2C4' H4' O4' C1' H1' N1 C6 H6 C5 H5 C4 O4 N3 H3 C2 O2 C3' H3' C2' H2'1O2' HO'2O3' P O1P O2P O5' C5' H5'1H5'2C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2'1O2' HO'2O3' P O1P O2P O5' C5' H5'1H5'2C4' H4' O4' C1' H1' N1 C6 H6 C5 H5 C4 O4 N3 H3 C2 O2 C3' H3' C2' H2'1O2' HO'2O3' P O1P O2P O5' C5' H5'1H5'2C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2'1O2' HO'2O3' P O1P O2P O5' C5' H5'1 H5'2C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2'1O2' HO'2O3' P O1P O2P O5' C5' H5'1H5'2C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2'1O2' HO'2O3' P O1P O2P O5' C5' H5'1H5'2C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 N6 H61 H62 N1 C2 H2 N3 C4 C3' H3' C2' H2'1O2' HO'2O3' P O1P O2P O5' C5' H5'1H5'2C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 N6 H61 H62 N1 C2 H2 N3 C4 C3' H3' C2' H2'1O2' HO'2O3' P O1P O2P O5' C5' H5'1H5'2C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 N6 H61 H62 N1 C2 H2 N3 C4 C3' H3' C2' H2'1O2' HO'2 O3' P O1P O2P O5' C5' H5'1H5'2C4' H4' O4' C1' H1' N1 C6 H6 C5 H5 C4 N4 H41 H42 N3 C2 O2 C3' H3' C2' H2'1O2' HO'2O3' P O1P O2P O5' C5' H5'1H5'2C4' H4' O4' C1' H1' N1 C6 H6 C5 H5 C4 O4 N3 H3 C2 O2 C3' H3' C2' H2'1O2' HO'2O3' P O1P O2P O5' C5' H5'1H5'2C4' H4' O4' C1' H1' N1 C6 H6 C5 H5 C4 N4 H41 H42 N3 C2 O2 C3' H3' C2' H2'1O2' HO'2O3' P O1P O2P O5' C5' H5'1H5'2 C4' H4' O4' C1' H1' N1 C6 H6 C5 H5 C4 N4 H41 H42 N3 C2 O2 C3' H3' C2' H2'1O2' HO'2O3' P O1P O2P O5' C5' H5'1H5'2C4' H4' O4' C1' H1' N1 C6 H6 C5 H5 C4 N4 H41 H42 N3 C2 O2 C3' H3' C2' H2'1O2' HO'2O3' H3T N H1 H2 H3 CA HA2 HA3 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 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 CD1 HD1 CE1 HE1 CZ HZ CE2 HE2 CD2 HD2 C O N H CA HA2 HA3 C O N H CA HA2 HA3 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 HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C 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 NE2 HE21HE22C 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 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C 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 OD1 OD2 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 HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21 HE22C 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 OG HG C 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 OD1 ND2 HD21HD22C O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C 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 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 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C 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 OD1 ND2 HD21HD22C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21 HG22HG23C O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C 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 HB CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG OD1 OD2 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 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 HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA HA2 HA3 C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13 CD1 HD11HD12HD13C 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 CE HE2 HE3 NZ HZ1 HZ2 HZ3 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 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 CG2 HG21HG22HG23OG1 HG1 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 CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12 HG13CD1 HD11HD12HD13C 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 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 HB2 HB3 CG OD1 OD2 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 HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA2 HA3 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 HD11 HD12HD13CD2 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 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 HB1 HB2 HB3 C O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB HB2 HB3 OG HG 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 OD1 OD2 C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA 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 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 HB1 HB2 HB3 C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C 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 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 OD1 OD2 C O N H CA HA2 HA3 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 OE1 OE2 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 HA2 HA3 C 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 HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C 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 OG HG 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 HB1 HB2 HB3 C O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 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 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 OD1 OD2 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 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 HA2 HA3 C O N H CA HA2 HA3 C O N H CA HA2 HA3 C O N H CA HA CB HB2 HB3 CG OD1 ND2 HD21HD22C 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 HA2 HA3 C 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 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 HA2 HA3 C O N H CA HA2 HA3 C O OXT %FLAG CHARGE %FORMAT(5E16.8) 7.44563178E+00 -1.02664438E+01 1.01315988E+00 1.09698246E+00 1.09698246E+00 3.99068370E-01 1.92245265E+00 -4.73597577E+00 2.06276436E+00 1.85685237E+00 -1.58716233E+00 3.58250418E+00 2.12836464E+00 -9.61955217E+00 1.50698421E+00 8.47154727E+00 -9.38448450E+00 -8.83417104E+00 6.56185023E+00 1.17041833E+01 -1.36685472E+01 6.35593824E+00 6.35593824E+00 -1.15037380E+01 4.44624120E+00 4.59566406E+00 3.48045930E-01 7.47114300E-02 1.88236359E+00 -9.04372749E+00 6.77869560E+00 -8.65377027E+00 1.95343056E+01 -1.37614810E+01 -1.37614810E+01 -7.44380955E+00 1.01315988E+00 1.09698246E+00 1.09698246E+00 3.99068370E-01 1.92245265E+00 -4.73597577E+00 2.06276436E+00 1.85685237E+00 -1.58716233E+00 3.58250418E+00 2.12836464E+00 -9.61955217E+00 1.50698421E+00 8.47154727E+00 -9.38448450E+00 -8.83417104E+00 6.56185023E+00 1.17041833E+01 -1.36685472E+01 6.35593824E+00 6.35593824E+00 -1.15037380E+01 4.44624120E+00 4.59566406E+00 3.48045930E-01 7.47114300E-02 1.88236359E+00 -9.04372749E+00 6.77869560E+00 -8.65377027E+00 1.95343056E+01 -1.37614810E+01 -1.37614810E+01 -7.44380955E+00 1.01315988E+00 1.09698246E+00 1.09698246E+00 3.99068370E-01 1.92245265E+00 -4.73597577E+00 2.06276436E+00 1.85685237E+00 -1.58716233E+00 3.58250418E+00 2.12836464E+00 -9.61955217E+00 1.50698421E+00 8.47154727E+00 -9.38448450E+00 -8.83417104E+00 6.56185023E+00 1.17041833E+01 -1.36685472E+01 6.35593824E+00 6.35593824E+00 -1.15037380E+01 4.44624120E+00 4.59566406E+00 3.48045930E-01 7.47114300E-02 1.88236359E+00 -9.04372749E+00 6.77869560E+00 -8.65377027E+00 1.95343056E+01 -1.37614810E+01 -1.37614810E+01 -7.44380955E+00 1.01315988E+00 1.09698246E+00 1.09698246E+00 3.99068370E-01 1.92245265E+00 -4.73597577E+00 4.81068720E-01 3.02490180E+00 -1.81129662E+00 4.15468440E+00 2.10285342E+00 -9.95302026E+00 -3.57157080E-01 1.06564010E+01 -1.26244094E+01 6.33224925E+00 6.33224925E+00 -1.30854336E+01 1.05780452E+01 5.64891300E-02 -1.34662797E+01 8.01416754E+00 4.59566406E+00 3.48045930E-01 7.47114300E-02 1.88236359E+00 -9.04372749E+00 6.77869560E+00 -8.65377027E+00 1.95343056E+01 -1.37614810E+01 -1.37614810E+01 -7.44380955E+00 1.01315988E+00 1.09698246E+00 1.09698246E+00 3.99068370E-01 1.92245265E+00 -4.73597577E+00 1.51973982E+00 2.09556450E+00 -2.09556450E-01 -2.19760938E+00 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2 1 8 14 8 14 8 10 7 11 3 4 3 4 3 16 16 16 2 1 8 10 7 11 3 4 3 16 16 8 10 10 8 10 7 11 3 4 3 16 16 3 16 16 3 4 4 7 11 8 7 11 11 7 11 11 8 10 7 11 3 4 3 16 16 3 16 16 8 10 10 8 10 7 11 3 4 3 4 3 16 16 16 2 1 8 10 7 11 3 4 4 8 10 7 11 3 4 3 16 16 3 16 16 3 16 16 3 15 15 7 11 11 11 8 10 7 11 3 4 3 16 16 3 16 3 16 16 16 3 16 16 16 8 10 7 11 3 4 3 16 16 3 16 16 3 16 16 3 15 15 7 11 11 11 8 10 7 11 3 4 4 8 10 7 11 3 4 3 16 16 3 16 16 8 10 10 8 10 7 11 3 4 3 16 16 16 8 10 7 11 3 4 3 4 3 16 16 16 2 1 8 10 7 11 3 4 3 16 3 16 16 16 3 16 16 16 8 10 7 11 3 4 3 4 4 2 1 8 10 7 11 3 4 3 16 16 8 8 14 8 14 8 14 8 14 8 14 8 10 7 11 3 4 3 16 16 8 10 10 8 10 7 11 3 4 3 16 16 8 10 10 8 10 7 3 4 4 3 16 16 3 16 16 3 4 8 10 7 3 4 4 3 16 16 3 16 16 3 4 8 10 7 11 3 4 3 4 4 2 1 8 10 7 11 3 4 3 16 16 16 8 10 7 11 3 4 3 16 16 3 16 16 3 16 16 3 15 15 7 11 11 11 8 10 7 11 3 4 3 16 16 16 8 10 7 11 3 4 3 16 16 16 8 10 7 11 3 4 3 16 3 16 16 16 3 16 16 3 16 16 16 8 10 7 11 3 4 3 16 16 8 10 10 8 10 7 11 3 4 3 16 16 8 8 13 7 11 8 8 14 8 14 8 14 8 14 8 8 10 7 11 3 4 3 16 16 8 8 14 8 14 8 14 8 14 8 14 8 10 7 11 3 4 3 16 16 8 10 10 8 10 7 11 3 4 4 8 10 7 11 3 4 3 16 16 3 16 16 3 16 16 3 15 15 7 11 11 11 8 10 7 11 3 4 3 16 16 3 16 16 8 10 10 8 10 7 11 3 4 3 16 16 8 8 14 8 14 8 14 8 14 8 14 8 10 7 11 3 4 3 4 4 2 1 8 10 7 11 3 4 4 8 10 7 11 3 4 3 16 16 8 10 7 11 11 8 10 7 3 4 4 3 16 16 3 16 16 3 4 8 10 7 11 3 4 3 16 3 16 16 16 3 16 16 3 16 16 16 8 10 7 11 3 4 3 16 16 3 16 16 3 16 16 3 15 15 7 11 11 11 8 10 7 11 3 4 3 16 3 16 16 16 3 16 16 16 8 10 7 11 3 4 3 4 4 2 1 8 10 7 11 3 4 3 16 16 8 8 14 8 14 8 14 8 14 8 14 8 10 7 11 3 4 3 16 16 16 8 10 7 11 3 4 3 4 3 16 16 16 2 1 8 10 7 11 3 4 3 16 16 3 16 16 3 4 4 7 11 8 7 11 11 7 11 11 8 10 7 11 3 4 3 16 16 3 16 16 3 4 4 7 11 8 7 11 11 7 11 11 8 10 7 11 3 4 3 16 16 16 8 10 7 11 3 4 3 16 16 8 10 10 8 10 7 11 3 4 3 16 16 8 8 14 8 14 8 14 8 14 8 14 8 10 7 11 3 4 3 16 16 8 10 7 11 11 8 10 7 11 3 4 3 16 16 3 16 16 3 4 4 7 11 8 7 11 11 7 11 11 8 10 7 11 3 4 4 8 10 7 11 3 4 4 8 10 7 11 3 4 4 8 10 7 11 3 4 3 16 16 8 10 7 11 11 8 10 7 11 3 4 4 8 10 7 11 3 4 3 16 16 3 16 16 3 4 4 7 11 8 7 11 11 7 11 11 8 10 7 11 3 4 4 8 10 7 11 3 4 4 8 10 7 11 3 4 3 16 16 3 16 16 3 4 4 7 11 8 7 11 11 7 11 11 8 10 7 11 3 4 4 8 10 7 11 3 4 3 16 16 3 16 16 3 4 4 7 11 8 7 11 11 7 11 11 8 10 7 11 3 4 4 8 10 7 11 3 4 4 8 10 10 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 5 7 10 5 4 12 6 11 15 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 13 9 4 6 3 5 3 3 2 2 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 13 9 4 6 3 5 3 3 2 2 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 13 9 4 6 3 5 3 3 2 2 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 9 4 7 3 6 4 2 1 2 2 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 9 4 7 3 6 4 2 1 2 2 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 9 4 7 3 6 4 2 1 2 2 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 9 4 7 3 6 4 2 1 2 2 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 13 9 4 6 3 5 3 3 2 2 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 13 9 4 6 3 5 3 3 2 2 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 9 4 7 3 6 4 2 1 2 2 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 13 9 4 6 3 5 3 3 2 2 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 9 4 7 3 6 4 2 1 2 2 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 9 4 7 3 6 4 2 1 2 2 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 9 4 7 3 6 4 2 1 2 2 1 7 5 5 3 2 1 1 1 9 6 5 4 7 4 3 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 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 12 7 12 5 4 10 8 4 6 3 5 3 3 2 1 1 7 3 7 4 7 4 3 7 3 7 4 7 4 3 10 3 14 11 6 5 8 5 4 7 4 3 6 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 8 5 4 3 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 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 11 5 4 8 6 5 3 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 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 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 11 7 7 4 3 2 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 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 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 6 3 5 3 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 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 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 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 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 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 12 7 8 5 4 3 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 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 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 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 16 7 15 9 8 3 2 1 7 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 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 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 14 7 10 7 6 3 2 1 2 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 10 3 14 11 6 5 8 5 4 7 4 3 6 3 7 3 10 4 13 7 10 6 5 8 3 2 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 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 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 12 7 8 5 4 3 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 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 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 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 10 7 6 3 2 1 7 3 10 4 14 7 10 7 6 3 2 1 2 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 11 7 7 4 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 8 5 4 3 1 1 7 3 10 4 12 7 8 5 4 3 1 1 10 3 14 11 6 5 8 5 4 7 4 3 6 3 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 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 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 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 10 4 12 7 12 5 4 10 8 4 6 3 5 3 3 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 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 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 7 4 7 4 3 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 16 7 15 9 8 3 2 1 7 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 11 7 7 4 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 10 7 6 3 2 1 7 3 10 4 14 7 10 7 6 3 2 1 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 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 8 5 4 3 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 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 7 4 7 4 3 7 3 7 4 7 4 3 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 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 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 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 7 4 7 4 3 7 3 7 4 5 4 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 56 67 79 92 106 121 137 2 3 5 8 12 17 23 30 38 47 57 68 80 93 107 122 138 4 5 6 9 13 18 24 31 39 48 58 69 81 94 108 123 139 7 8 9 10 14 19 25 32 40 49 59 70 82 95 109 124 140 11 12 13 14 15 20 26 33 41 50 60 71 83 96 110 125 141 16 17 18 19 20 21 27 34 42 51 61 72 84 97 111 126 142 22 23 24 25 26 27 28 35 43 52 62 73 85 98 112 127 143 29 30 31 32 33 34 35 36 44 53 63 74 86 99 113 128 144 37 38 39 40 41 42 43 44 45 54 64 75 87 100 114 129 145 46 47 48 49 50 51 52 53 54 55 65 76 88 101 115 130 146 56 57 58 59 60 61 62 63 64 65 66 77 89 102 116 131 147 67 68 69 70 71 72 73 74 75 76 77 78 90 103 117 132 148 79 80 81 82 83 84 85 86 87 88 89 90 91 104 118 133 149 92 93 94 95 96 97 98 99 100 101 102 103 104 105 119 134 150 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 135 151 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 152 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 %FLAG RESIDUE_LABEL %FORMAT(20a4) RG5 RG RG RA RU RU RU RC RC RC RC RA RA RA RU RG RU RG RG RG RA RA RA RC RU RC RC RC3 GLY GLY PHE ASN LYS PHE GLY GLY PRO ARG ASP GLN GLY SER ARG HIE ASP SER GLU GLN ASP ASN SER ASP ASN ASN THR ILE PHE VAL GLN GLY LEU GLY GLU ASN VAL THR ILE GLU SER VAL ALA ASP TYR PHE LYS GLN ILE GLY ILE ILE LYS THR ASN LYS LYS THR GLY GLN PRO MET ILE ASN LEU TYR THR ASP ARG GLU THR GLY LYS LEU LYS GLY GLU ALA THR VAL SER PHE ASP ASP PRO PRO SER ALA LYS ALA ALA ILE ASP TRP PHE ASP GLY LYS GLU PHE SER GLY ASN PRO ILE LYS VAL SER PHE ALA THR ARG ARG ALA ASP PHE ASN ARG GLY GLY GLY ASN GLY ARG GLY GLY ARG GLY ARG GLY GLY %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 33 67 101 134 164 194 224 255 286 317 348 381 414 447 477 511 541 575 609 643 676 709 742 773 803 834 865 897 906 913 933 947 969 989 996 1003 1017 1041 1053 1070 1077 1088 1112 1129 1141 1152 1167 1184 1196 1210 1221 1233 1247 1261 1275 1294 1314 1330 1347 1354 1373 1380 1395 1409 1425 1439 1458 1473 1484 1500 1510 1522 1543 1563 1585 1602 1621 1628 1647 1666 1688 1702 1716 1738 1760 1774 1781 1798 1812 1829 1848 1862 1881 1902 1916 1928 1952 1967 1981 1988 2010 2029 2051 2058 2073 2083 2097 2113 2124 2144 2156 2168 2182 2196 2207 2217 2239 2249 2259 2278 2290 2314 2334 2346 2353 2375 2390 2410 2421 2428 2442 2456 2475 2497 2513 2524 2544 2554 2568 2592 2616 2626 2638 2658 2672 2696 2703 2710 2717 2731 2738 2762 2769 2776 2800 2807 2831 2838 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 2.30000000E+02 5.53000000E+02 3.40000000E+02 3.20000000E+02 3.10000000E+02 3.20000000E+02 4.61000000E+02 4.34000000E+02 4.81000000E+02 4.83000000E+02 4.34000000E+02 4.27000000E+02 5.70000000E+02 4.18000000E+02 4.47000000E+02 5.20000000E+02 4.14000000E+02 3.67000000E+02 5.29000000E+02 4.40000000E+02 4.36000000E+02 3.40000000E+02 3.37000000E+02 5.25000000E+02 3.67000000E+02 5.02000000E+02 4.69000000E+02 3.67000000E+02 4.10000000E+02 3.67000000E+02 5.49000000E+02 4.48000000E+02 4.24000000E+02 4.57000000E+02 4.27000000E+02 4.90000000E+02 3.40000000E+02 3.17000000E+02 4.34000000E+02 3.67000000E+02 3.40000000E+02 4.34000000E+02 3.37000000E+02 3.67000000E+02 4.69000000E+02 3.40000000E+02 3.17000000E+02 3.10000000E+02 3.40000000E+02 3.17000000E+02 3.10000000E+02 3.40000000E+02 3.67000000E+02 3.40000000E+02 3.10000000E+02 3.10000000E+02 3.37000000E+02 3.40000000E+02 3.37000000E+02 6.56000000E+02 3.17000000E+02 3.10000000E+02 3.40000000E+02 3.20000000E+02 3.67000000E+02 4.27000000E+02 3.67000000E+02 4.77000000E+02 4.88000000E+02 4.10000000E+02 5.18000000E+02 3.17000000E+02 3.40000000E+02 3.10000000E+02 3.20000000E+02 3.10000000E+02 3.10000000E+02 3.40000000E+02 3.10000000E+02 4.50000000E+02 4.69000000E+02 2.27000000E+02 2.27000000E+02 4.69000000E+02 4.47000000E+02 4.28000000E+02 5.46000000E+02 3.88000000E+02 3.17000000E+02 6.56000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.61000000E+00 9.60000000E-01 1.09000000E+00 1.41000000E+00 1.52600000E+00 1.41000000E+00 1.35400000E+00 1.01000000E+00 1.34000000E+00 1.33900000E+00 1.01000000E+00 1.38100000E+00 1.22900000E+00 1.38800000E+00 1.41900000E+00 1.37000000E+00 1.39100000E+00 1.08000000E+00 1.30400000E+00 1.37100000E+00 1.37400000E+00 1.09000000E+00 1.47500000E+00 1.48000000E+00 1.08000000E+00 1.32400000E+00 1.40400000E+00 1.08000000E+00 1.44400000E+00 1.08000000E+00 1.35000000E+00 1.36500000E+00 1.38300000E+00 1.35800000E+00 1.43300000E+00 1.33500000E+00 1.09000000E+00 1.52200000E+00 1.01000000E+00 1.47100000E+00 1.09000000E+00 1.01000000E+00 1.44900000E+00 1.08000000E+00 1.40000000E+00 1.09000000E+00 1.51000000E+00 1.52600000E+00 1.09000000E+00 1.52200000E+00 1.52600000E+00 1.09000000E+00 1.47100000E+00 1.09000000E+00 1.52600000E+00 1.52600000E+00 1.44900000E+00 1.09000000E+00 1.46300000E+00 1.25000000E+00 1.52200000E+00 1.52600000E+00 1.09000000E+00 1.41000000E+00 1.08000000E+00 1.38100000E+00 1.08000000E+00 1.34300000E+00 1.33500000E+00 1.39400000E+00 1.37100000E+00 1.50400000E+00 1.09000000E+00 1.52600000E+00 1.41000000E+00 1.52600000E+00 1.52600000E+00 1.09000000E+00 1.52600000E+00 1.36400000E+00 1.40900000E+00 1.81000000E+00 1.81000000E+00 1.40000000E+00 1.41900000E+00 1.38000000E+00 1.35200000E+00 1.45900000E+00 1.49500000E+00 1.25000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 1.00000000E+02 4.50000000E+01 5.00000000E+01 5.00000000E+01 5.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 1.00000000E+02 3.50000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 8.00000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 8.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+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 7.00000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 4.00000000E+01 5.00000000E+01 5.00000000E+01 6.00000000E+01 3.50000000E+01 1.40000000E+02 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 8.00000000E+01 7.00000000E+01 7.00000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 7.00000000E+01 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 5.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 3.50000000E+01 6.30000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01 8.00000000E+01 3.50000000E+01 5.00000000E+01 3.50000000E+01 6.30000000E+01 8.00000000E+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 5.00000000E+01 3.50000000E+01 5.00000000E+01 8.00000000E+01 4.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 8.00000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 8.00000000E+01 5.00000000E+01 7.00000000E+01 6.30000000E+01 5.00000000E+01 6.30000000E+01 4.00000000E+01 5.00000000E+01 3.50000000E+01 5.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+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 5.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 5.50000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 5.00000000E+01 8.00000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 5.00000000E+01 4.00000000E+01 4.00000000E+01 4.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 6.20000000E+01 5.00000000E+01 5.00000000E+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 6.30000000E+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 8.00000000E+01 7.00000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.88897066E+00 1.79070858E+00 1.91113635E+00 1.91113635E+00 1.89368305E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.10312265E+00 2.09439600E+00 2.08217869E+00 2.09439600E+00 1.95826026E+00 2.05948940E+00 2.02458280E+00 2.15199189E+00 2.10486798E+00 2.08043336E+00 2.03854544E+00 2.18515316E+00 2.24798504E+00 1.94255229E+00 2.22878641E+00 2.26892900E+00 1.92684432E+00 2.14762857E+00 1.83957782E+00 1.81165254E+00 1.91113635E+00 2.14762857E+00 1.98793087E+00 1.85354046E+00 2.20260646E+00 1.91113635E+00 1.91113635E+00 2.24798504E+00 2.19562514E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.09265067E+00 2.01498349E+00 1.93731630E+00 2.25322103E+00 2.04727209E+00 2.06996138E+00 2.15548255E+00 2.04727209E+00 2.31081692E+00 2.20609712E+00 2.08916001E+00 2.18689849E+00 1.99142153E+00 2.08916001E+00 2.12232128E+00 2.08916001E+00 2.10661331E+00 2.07868803E+00 2.11533996E+00 2.01411082E+00 2.11010397E+00 2.11533996E+00 2.05250808E+00 2.13802925E+00 2.10312265E+00 2.15199189E+00 2.09614133E+00 2.12057595E+00 2.04203610E+00 2.06996138E+00 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 2.06018753E+00 1.91113635E+00 1.92160833E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 1.91113635E+00 1.93906163E+00 2.09439600E+00 1.91113635E+00 1.91113635E+00 1.98967620E+00 1.91462701E+00 2.09439600E+00 1.91113635E+00 1.91113635E+00 1.93906163E+00 2.10137732E+00 2.03505478E+00 1.91113635E+00 1.91113635E+00 1.93906163E+00 1.91462701E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.94080696E+00 1.91113635E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91462701E+00 2.12755727E+00 1.91113635E+00 1.91113635E+00 2.05948940E+00 1.91113635E+00 1.91462701E+00 2.09439600E+00 1.91113635E+00 1.91113635E+00 2.06647072E+00 2.15024656E+00 1.91113635E+00 1.94080696E+00 2.19911580E+00 1.91113635E+00 2.04203610E+00 1.93906163E+00 1.91113635E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.89368305E+00 1.91113635E+00 1.91113635E+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 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.93906163E+00 1.91113635E+00 1.89368305E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+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 2.09439600E+00 1.97222290E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 1.91113635E+00 1.72613137E+00 1.91113635E+00 2.00189351E+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 2.19911580E+00 2.04203610E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.20000000E+00 2.50000000E-01 1.17500000E+00 1.44000000E-01 2.50000000E-01 0.00000000E+00 1.66666667E-01 3.83333333E-01 1.55555556E-01 1.60000000E-01 0.00000000E+00 2.40000000E+00 4.80000000E+00 1.50000000E+00 3.00000000E+00 1.35000000E+00 5.45000000E+00 4.15000000E+00 1.70000000E+00 1.00000000E+01 1.65000000E+00 2.55000000E+00 1.00000000E-01 3.83000000E-01 2.50000000E+00 6.50000000E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 6.80000000E+00 3.50000000E+00 2.17500000E+00 1.85000000E+00 6.65000000E+00 1.45000000E+00 3.00000000E-01 4.00000000E+00 2.00000000E+00 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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 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 4.40000000E-01 3.75000000E-01 6.15000000E-01 1.22000000E-01 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 9.80000000E-02 1.73000000E-01 9.06000000E-01 9.90000000E-02 7.61000000E-01 5.30000000E-02 7.15000000E-01 9.80000000E-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 2.32500000E+00 5.37500000E+00 3.79000000E-01 1.48000000E-01 4.31000000E-01 9.00000000E-02 5.00000000E+00 1.18500000E+00 1.48300000E+00 6.21000000E-01 1.19000000E-01 6.44000000E-01 1.07000000E+00 8.60000000E-02 2.17000000E-01 5.71000000E-01 2.90000000E-02 3.99000000E-01 1.46000000E-01 8.93000000E-01 1.01000000E-01 1.35300000E+00 1.81000000E-01 5.80000000E-01 6.00000000E-02 1.37300000E+00 5.22000000E-01 3.14600000E+00 3.90000000E-02 4.90000000E-01 4.21000000E-01 1.74700000E+00 1.38000000E-01 7.67000000E-01 2.08000000E-01 2.20000000E-01 1.00000000E-02 1.02300000E+00 9.00000000E-02 1.06000000E-01 1.20000000E-02 1.53000000E-01 3.94000000E-01 1.61000000E+00 1.00000000E-02 4.41000000E-01 7.10000000E-01 3.00700000E+00 2.03000000E-01 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 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 8.58000000E-01 2.80000000E-02 3.33333333E-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 1.52500000E+00 6.52500000E+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 1.00000000E+00 1.10000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+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 2.00000000E+00 3.00000000E+00 1.00000000E+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 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+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 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 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 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 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 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 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 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 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 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 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 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 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %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 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 0.00000000E+00 0.00000000E+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 3.14159400E+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 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 0.00000000E+00 0.00000000E+00 -5.06145700E-02 -3.70009960E-01 3.14159400E+00 3.14159400E+00 0.00000000E+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 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 3.14159400E+00 3.14159400E+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 -3.12239537E+00 3.04036486E+00 -1.20427770E-01 2.12930260E-01 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 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0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.12239537E+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 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 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 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 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 3.13461268E+00 -5.75958900E-02 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 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 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 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 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 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) 0.00000000E+00 0.00000000E+00 5.81803229E+05 0.00000000E+00 7.91544157E+05 1.04308023E+06 0.00000000E+00 4.66922514E+04 6.78771368E+04 3.25969625E+03 0.00000000E+00 4.58874091E+05 6.28541240E+05 3.63097246E+04 3.61397723E+05 0.00000000E+00 3.15360051E+04 4.68930885E+04 2.09814978E+03 2.44050579E+04 1.32801250E+03 0.00000000E+00 7.44975864E+05 9.95480466E+05 6.20665997E+04 5.89818288E+05 4.24594555E+04 9.44293233E+05 0.00000000E+00 7.01803794E+05 9.24822270E+05 6.01816484E+04 5.57281136E+05 4.15766412E+04 8.82619071E+05 8.19971662E+05 0.00000000E+00 4.09427581E+04 5.98885646E+04 2.82099197E+03 3.17965283E+04 1.80748014E+03 5.46147253E+04 5.30987710E+04 2.43828624E+03 0.00000000E+00 4.71003287E+05 6.47841731E+05 3.69471530E+04 3.70622491E+05 2.47595516E+04 6.06829342E+05 5.74393458E+05 3.23283631E+04 3.79876399E+05 0.00000000E+00 1.40467023E+03 2.56678134E+03 5.94667300E+01 1.03954408E+03 3.20009193E+01 2.12601181E+03 2.27577561E+03 4.90239937E+01 1.02595236E+03 1.39982777E-01 0.00000000E+00 1.98683736E+06 2.54188684E+06 1.81087383E+05 1.58759528E+06 1.27716552E+05 2.45746558E+06 2.25370349E+06 1.60682053E+05 1.64263766E+06 8.41065839E+03 6.02589390E+06 0.00000000E+00 4.96707306E+04 7.18621074E+04 3.50301067E+03 3.86654993E+04 2.26273716E+03 6.58473870E+04 6.37148278E+04 3.03448006E+03 3.93690817E+04 6.63368273E+01 1.90880272E+05 3.76169105E+03 0.00000000E+00 6.00750218E+04 8.59947003E+04 4.33325458E+03 4.68711055E+04 2.82099197E+03 7.91627154E+04 7.62451550E+04 3.76169105E+03 4.77908183E+04 8.90987508E+01 2.26202022E+05 4.64559155E+03 5.71629601E+03 0.00000000E+00 1.45985502E+04 2.27401052E+04 8.79040886E+02 1.11851919E+04 5.37190941E+02 2.01791425E+04 2.01619733E+04 7.50063100E+02 1.12780457E+04 9.14716912E+00 6.46047669E+04 9.55000044E+02 1.21014911E+03 2.01823541E+02 0.00000000E+00 6.82786631E+04 9.71708117E+04 4.98586848E+03 5.33379252E+04 3.25969625E+03 8.96776989E+04 8.61541883E+04 4.33325458E+03 5.44261042E+04 1.07193646E+02 2.54238516E+05 5.34045360E+03 6.55825601E+03 1.41077189E+03 7.51607703E+03 0.00000000E+00 1.61587928E+06 2.09861767E+06 1.42791446E+05 1.28707992E+06 9.96589437E+04 2.01562190E+06 1.86068943E+06 1.26338489E+05 1.32911052E+06 5.97860700E+03 5.04534981E+06 1.50848032E+05 1.79647996E+05 4.93469320E+04 2.02461849E+05 4.19430400E+06 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 6.99746810E+02 0.00000000E+00 6.93079947E+02 6.75612247E+02 0.00000000E+00 1.03606917E+02 1.06076943E+02 1.43076527E+01 0.00000000E+00 5.89183300E+02 5.85549272E+02 8.66220817E+01 4.95732238E+02 0.00000000E+00 8.51470647E+01 8.81685417E+01 1.14788417E+01 7.10161395E+01 9.13231543E+00 0.00000000E+00 7.50714425E+02 7.36907417E+02 1.13252061E+02 6.33305958E+02 9.36708259E+01 8.01323529E+02 0.00000000E+00 6.14502845E+02 5.99015525E+02 9.40505980E+01 5.19163331E+02 7.81725398E+01 6.53361429E+02 5.31102864E+02 0.00000000E+00 9.59185913E+01 9.85097219E+01 1.31591746E+01 8.01410250E+01 1.05333009E+01 1.05031585E+02 8.73413012E+01 1.20953369E+01 0.00000000E+00 6.29300710E+02 6.26720080E+02 9.21192136E+01 5.29252520E+02 7.54103785E+01 6.77220874E+02 5.55666448E+02 8.51921330E+01 5.64885984E+02 0.00000000E+00 1.79702257E+01 2.06278363E+01 1.93248820E+00 1.46567808E+01 1.41762397E+00 2.09604198E+01 1.82891803E+01 1.73473071E+00 1.53505284E+01 9.37598976E-02 0.00000000E+00 1.27682121E+03 1.22636552E+03 2.01468199E+02 1.08210555E+03 1.69194406E+02 1.34630496E+03 1.08732781E+03 1.87626421E+02 1.16041466E+03 4.34187588E+01 2.19561270E+03 0.00000000E+00 1.05648788E+02 1.07908863E+02 1.46638650E+01 8.83744760E+01 1.17854122E+01 1.15327881E+02 9.56748258E+01 1.34932874E+01 9.40124296E+01 2.01792524E+00 2.04498832E+02 1.50233639E+01 0.00000000E+00 1.16187983E+02 1.18043746E+02 1.63092814E+01 9.73010751E+01 1.31591746E+01 1.26451907E+02 1.04660679E+02 1.50233639E+01 1.03580945E+02 2.33864085E+00 2.22617115E+02 1.66953734E+01 1.85196588E+01 0.00000000E+00 5.79323581E+01 6.13981767E+01 7.42992380E+00 4.80771660E+01 5.80823477E+00 6.45756063E+01 5.44372326E+01 6.78541827E+00 5.08951803E+01 7.57919667E-01 1.20335756E+02 7.65648470E+00 8.61880722E+00 3.56012899E+00 0.00000000E+00 1.25287818E+02 1.26919150E+02 1.76949863E+01 1.04986921E+02 1.43076527E+01 1.36131731E+02 1.12529845E+02 1.63092814E+01 1.11805549E+02 2.59456373E+00 2.38716853E+02 1.81057616E+01 2.00642027E+01 9.41257003E+00 2.17257828E+01 0.00000000E+00 1.21753341E+03 1.17824605E+03 1.89165096E+02 1.03022002E+03 1.58033097E+02 1.28923404E+03 1.04466382E+03 1.75916126E+02 1.10369829E+03 3.87070358E+01 2.12431120E+03 1.92224012E+02 2.09772716E+02 1.11203892E+02 2.25248294E+02 2.04800000E+03 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 87 90 2 81 84 3 75 78 3 60 63 8 60 66 8 51 54 11 33 36 18 24 27 22 15 18 3 6 9 3 6 12 3 0 3 2 189 192 2 183 186 3 177 180 3 162 165 8 162 168 8 153 156 11 135 138 18 126 129 22 117 120 3 108 111 3 108 114 3 291 294 2 285 288 3 279 282 3 264 267 8 264 270 8 255 258 11 237 240 18 228 231 22 219 222 3 210 213 3 210 216 3 390 393 2 384 387 3 378 381 3 366 369 25 354 357 8 354 360 8 339 342 18 330 333 22 321 324 3 312 315 3 312 318 3 480 483 2 474 477 3 468 471 3 456 459 11 444 447 28 438 441 30 429 432 22 420 423 3 411 414 3 411 417 3 570 573 2 564 567 3 558 561 3 546 549 11 534 537 28 528 531 30 519 522 22 510 513 3 501 504 3 501 507 3 660 663 2 654 657 3 648 651 3 636 639 11 624 627 28 618 621 30 609 612 22 600 603 3 591 594 3 591 597 3 753 756 2 747 750 3 741 744 3 723 726 8 723 729 8 714 717 28 708 711 30 699 702 22 690 693 3 681 684 3 681 687 3 846 849 2 840 843 3 834 837 3 816 819 8 816 822 8 807 810 28 801 804 30 792 795 22 783 786 3 774 777 3 774 780 3 939 942 2 933 936 3 927 930 3 909 912 8 909 915 8 900 903 28 894 897 30 885 888 22 876 879 3 867 870 3 867 873 3 1032 1035 2 1026 1029 3 1020 1023 3 1002 1005 8 1002 1008 8 993 996 28 987 990 30 978 981 22 969 972 3 960 963 3 960 966 3 1131 1134 2 1125 1128 3 1119 1122 3 1107 1110 25 1095 1098 8 1095 1101 8 1080 1083 18 1071 1074 22 1062 1065 3 1053 1056 3 1053 1059 3 1230 1233 2 1224 1227 3 1218 1221 3 1206 1209 25 1194 1197 8 1194 1200 8 1179 1182 18 1170 1173 22 1161 1164 3 1152 1155 3 1152 1158 3 1329 1332 2 1323 1326 3 1317 1320 3 1305 1308 25 1293 1296 8 1293 1299 8 1278 1281 18 1269 1272 22 1260 1263 3 1251 1254 3 1251 1257 3 1419 1422 2 1413 1416 3 1407 1410 3 1395 1398 11 1383 1386 28 1377 1380 30 1368 1371 22 1359 1362 3 1350 1353 3 1350 1356 3 1521 1524 2 1515 1518 3 1509 1512 3 1494 1497 8 1494 1500 8 1485 1488 11 1467 1470 18 1458 1461 22 1449 1452 3 1440 1443 3 1440 1446 3 1611 1614 2 1605 1608 3 1599 1602 3 1587 1590 11 1575 1578 28 1569 1572 30 1560 1563 22 1551 1554 3 1542 1545 3 1542 1548 3 1713 1716 2 1707 1710 3 1701 1704 3 1686 1689 8 1686 1692 8 1677 1680 11 1659 1662 18 1650 1653 22 1641 1644 3 1632 1635 3 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8268 8274 8 8259 8262 8 8259 8265 8 8250 8253 8 8241 8244 58 8241 8247 58 8232 8235 54 8232 8238 54 8223 8226 54 8223 8229 54 8217 8220 41 8211 8214 42 8289 8292 41 8289 8295 41 8283 8286 42 8310 8313 41 8310 8316 41 8304 8307 42 8382 8385 8 8382 8388 8 8373 8376 8 8373 8379 8 8364 8367 8 8355 8358 58 8355 8361 58 8346 8349 54 8346 8352 54 8337 8340 54 8337 8343 54 8331 8334 41 8325 8328 42 8403 8406 41 8403 8409 41 8397 8400 42 8475 8478 8 8475 8481 8 8466 8469 8 8466 8472 8 8457 8460 8 8448 8451 58 8448 8454 58 8439 8442 54 8439 8445 54 8430 8433 54 8430 8436 54 8424 8427 41 8418 8421 42 8496 8499 41 8496 8502 41 8490 8493 42 8517 8520 41 8517 8523 41 8511 8514 42 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 93 96 1 81 87 4 75 81 5 75 93 6 69 72 7 57 60 9 57 69 10 51 57 12 45 48 13 45 51 14 42 45 15 42 72 16 39 42 17 33 39 19 30 33 20 30 72 21 24 30 23 24 81 5 21 24 6 15 21 6 15 75 5 6 15 5 3 6 4 195 198 1 183 189 4 177 183 5 177 195 6 171 174 7 159 162 9 159 171 10 153 159 12 147 150 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3765 36 3750 3759 50 3744 3750 51 3744 3774 38 3738 3744 43 3816 3819 13 3816 3822 36 3792 3798 74 3792 3810 75 3786 3792 76 3786 3816 38 3780 3786 43 3873 3876 13 3873 3879 36 3852 3861 77 3834 3840 74 3834 3852 79 3828 3834 76 3828 3873 38 3822 3828 43 3933 3936 13 3933 3939 36 3921 3927 45 3915 3921 45 3909 3915 45 3903 3909 45 3900 3903 45 3900 3927 45 3891 3900 47 3885 3891 48 3885 3933 38 3879 3885 43 3981 3984 13 3981 3987 36 3951 3957 74 3951 3969 74 3945 3951 76 3945 3981 38 3939 3945 43 4032 4035 13 4032 4038 36 4017 4020 13 4017 4023 36 4008 4017 50 3999 4008 62 3993 3999 51 3993 4032 38 3987 3993 43 4053 4056 13 4053 4059 36 4044 4053 38 4038 4044 43 4110 4113 13 4110 4116 36 4080 4086 74 4080 4098 74 4071 4080 79 4065 4071 51 4065 4110 38 4059 4065 43 4131 4134 13 4131 4137 36 4122 4131 38 4116 4122 43 4176 4179 13 4176 4182 36 4167 4170 60 4167 4173 60 4158 4167 61 4149 4158 62 4143 4149 51 4143 4176 38 4137 4143 43 4218 4221 13 4218 4224 36 4203 4206 13 4203 4209 36 4194 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5595 51 5589 5634 38 5583 5589 43 5697 5700 13 5697 5703 36 5685 5691 45 5676 5679 80 5676 5685 81 5670 5676 81 5664 5670 45 5661 5664 45 5661 5691 45 5652 5661 47 5646 5652 48 5646 5697 38 5640 5646 43 5739 5742 13 5739 5745 36 5715 5721 74 5715 5733 75 5709 5715 76 5709 5739 38 5703 5709 43 5775 5778 13 5775 5781 36 5766 5769 60 5766 5772 60 5757 5766 61 5751 5757 51 5751 5775 38 5745 5751 43 5847 5850 13 5847 5853 36 5826 5829 9 5826 5838 9 5820 5826 9 5811 5820 59 5802 5811 55 5793 5802 55 5787 5793 56 5787 5847 38 5781 5787 43 5892 5895 13 5892 5898 36 5883 5886 60 5883 5889 60 5874 5883 61 5865 5874 62 5859 5865 51 5859 5892 38 5853 5859 43 5934 5937 13 5934 5940 36 5910 5916 74 5910 5928 75 5904 5910 76 5904 5934 38 5898 5904 43 5955 5958 13 5955 5961 36 5946 5955 38 5940 5946 43 6021 6024 13 6021 6027 36 6000 6009 53 5991 6000 55 5982 5991 55 5973 5982 55 5967 5973 56 5967 6021 38 5961 5967 43 6078 6081 13 6078 6084 36 6048 6054 74 6048 6066 74 6039 6048 79 6033 6039 51 6033 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6873 43 6993 6996 13 6993 6999 36 6981 6987 45 6975 6981 45 6969 6975 45 6963 6969 45 6960 6963 45 6960 6987 45 6951 6960 47 6945 6951 48 6945 6993 38 6939 6945 43 7029 7032 13 7029 7035 36 7020 7023 60 7020 7026 60 7011 7020 61 7005 7011 51 7005 7029 38 6999 7005 43 7050 7053 13 7050 7056 36 7041 7050 38 7035 7041 43 7116 7119 13 7116 7122 36 7095 7104 53 7086 7095 55 7077 7086 55 7068 7077 55 7062 7068 56 7062 7116 38 7056 7062 43 7161 7164 13 7161 7167 36 7152 7155 60 7152 7158 60 7143 7152 61 7134 7143 62 7128 7134 51 7128 7161 38 7122 7128 43 7221 7224 13 7221 7227 36 7209 7215 45 7203 7209 45 7197 7203 45 7191 7197 45 7188 7191 45 7188 7215 45 7179 7188 47 7173 7179 48 7173 7221 38 7167 7173 43 7254 7257 13 7254 7260 36 7239 7248 64 7233 7239 51 7233 7254 38 7227 7233 43 7275 7278 13 7275 7281 36 7266 7275 38 7260 7266 43 7317 7320 13 7317 7323 36 7302 7305 13 7302 7308 36 7293 7302 50 7287 7293 51 7287 7317 38 7281 7287 43 7359 7362 13 7359 7365 36 7353 7359 38 7344 7353 48 7335 7344 5 7326 7335 5 7323 7326 57 7323 7353 43 7416 7419 13 7416 7422 36 7395 7404 77 7377 7383 74 7377 7395 79 7371 7377 76 7371 7416 38 7365 7371 43 7482 7485 13 7482 7488 36 7461 7470 53 7452 7461 55 7443 7452 55 7434 7443 55 7428 7434 56 7428 7482 38 7422 7428 43 7530 7533 13 7530 7536 36 7500 7506 74 7500 7518 74 7494 7500 76 7494 7530 38 7488 7494 43 7563 7566 13 7563 7569 36 7548 7557 64 7542 7548 51 7542 7563 38 7536 7542 43 7623 7626 13 7623 7629 36 7611 7617 45 7605 7611 45 7599 7605 45 7593 7599 45 7590 7593 45 7590 7617 45 7581 7590 47 7575 7581 48 7575 7623 38 7569 7575 43 7653 7656 13 7653 7659 36 7635 7641 48 7635 7653 38 7629 7635 43 7695 7698 13 7695 7701 36 7671 7677 74 7671 7689 75 7665 7671 76 7665 7695 38 7659 7665 43 7767 7770 13 7767 7773 36 7746 7749 9 7746 7758 9 7740 7746 9 7731 7740 59 7722 7731 55 7713 7722 55 7707 7713 56 7707 7767 38 7701 7707 43 7839 7842 13 7839 7845 36 7818 7821 9 7818 7830 9 7812 7818 9 7803 7812 59 7794 7803 55 7785 7794 55 7779 7785 56 7779 7839 38 7773 7779 43 7869 7872 13 7869 7875 36 7851 7857 48 7851 7869 38 7845 7851 43 7905 7908 13 7905 7911 36 7896 7899 60 7896 7902 60 7887 7896 61 7881 7887 51 7881 7905 38 7875 7881 43 7965 7968 13 7965 7971 36 7953 7959 45 7947 7953 45 7941 7947 45 7935 7941 45 7932 7935 45 7932 7959 45 7923 7932 47 7917 7923 48 7917 7965 38 7911 7917 43 8007 8010 13 8007 8013 36 7992 7995 13 7992 7998 36 7983 7992 50 7977 7983 51 7977 8007 38 7971 7977 43 8079 8082 13 8079 8085 36 8058 8061 9 8058 8070 9 8052 8058 9 8043 8052 59 8034 8043 55 8025 8034 55 8019 8025 56 8019 8079 38 8013 8019 43 8100 8103 13 8100 8106 36 8091 8100 38 8085 8091 43 8121 8124 13 8121 8127 36 8112 8121 38 8106 8112 43 8142 8145 13 8142 8148 36 8133 8142 38 8127 8133 43 8184 8187 13 8184 8190 36 8169 8172 13 8169 8175 36 8160 8169 50 8154 8160 51 8154 8184 38 8148 8154 43 8205 8208 13 8205 8211 36 8196 8205 38 8190 8196 43 8277 8280 13 8277 8283 36 8256 8259 9 8256 8268 9 8250 8256 9 8241 8250 59 8232 8241 55 8223 8232 55 8217 8223 56 8217 8277 38 8211 8217 43 8298 8301 13 8298 8304 36 8289 8298 38 8283 8289 43 8319 8322 13 8319 8325 36 8310 8319 38 8304 8310 43 8391 8394 13 8391 8397 36 8370 8373 9 8370 8382 9 8364 8370 9 8355 8364 59 8346 8355 55 8337 8346 55 8331 8337 56 8331 8391 38 8325 8331 43 8412 8415 13 8412 8418 36 8403 8412 38 8397 8403 43 8484 8487 13 8484 8490 36 8463 8466 9 8463 8475 9 8457 8463 9 8448 8457 59 8439 8448 55 8430 8439 55 8424 8430 56 8424 8484 38 8418 8424 43 8505 8508 13 8505 8511 36 8496 8505 38 8490 8496 43 8526 8529 90 8526 8532 90 8517 8526 38 8511 8517 43 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 84 81 87 3 81 87 90 5 78 75 81 6 78 75 93 7 75 81 84 6 63 60 66 10 57 60 63 12 57 60 66 12 54 51 57 14 45 51 54 19 36 33 39 26 30 33 36 30 27 24 30 34 27 24 81 35 24 81 84 6 21 24 27 39 18 15 21 7 18 15 75 6 15 75 78 6 12 6 15 6 9 6 12 42 9 6 15 6 6 15 18 6 3 6 9 3 3 6 12 3 0 3 6 5 186 183 189 3 183 189 192 5 180 177 183 6 180 177 195 7 177 183 186 6 165 162 168 10 159 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3645 3639 3648 142 3642 3639 3645 143 3642 3639 3648 142 3639 3648 3651 144 3636 3633 3639 105 3636 3633 3654 84 3633 3639 3642 145 3633 3639 3645 145 3630 3627 3633 86 3627 3633 3636 87 3690 3696 3699 74 3678 3672 3681 136 3675 3672 3678 101 3675 3672 3681 136 3669 3666 3672 105 3669 3666 3690 84 3666 3672 3675 106 3666 3672 3678 106 3663 3660 3666 86 3660 3666 3669 87 3732 3738 3741 74 3726 3723 3729 99 3717 3723 3726 74 3717 3723 3729 74 3714 3708 3717 100 3711 3708 3714 101 3711 3708 3717 100 3705 3702 3708 105 3705 3702 3732 84 3702 3708 3711 106 3702 3708 3714 106 3699 3696 3702 86 3696 3702 3705 87 3774 3780 3783 74 3768 3765 3771 99 3759 3765 3768 74 3759 3765 3771 74 3756 3750 3759 100 3753 3750 3756 101 3753 3750 3759 100 3747 3744 3750 105 3747 3744 3774 84 3744 3750 3753 106 3744 3750 3756 106 3741 3738 3744 86 3738 3744 3747 87 3816 3822 3825 74 3804 3798 3807 92 3801 3798 3804 92 3801 3798 3807 92 3795 3792 3798 164 3795 3792 3810 165 3792 3798 3801 167 3792 3798 3804 167 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8016 8013 8019 86 8013 8019 8022 87 8100 8106 8109 74 8097 8091 8100 84 8094 8091 8097 85 8094 8091 8100 84 8088 8085 8091 86 8085 8091 8094 87 8085 8091 8097 87 8121 8127 8130 74 8118 8112 8121 84 8115 8112 8118 85 8115 8112 8121 84 8109 8106 8112 86 8106 8112 8115 87 8106 8112 8118 87 8142 8148 8151 74 8139 8133 8142 84 8136 8133 8139 85 8136 8133 8142 84 8130 8127 8133 86 8127 8133 8136 87 8127 8133 8139 87 8184 8190 8193 74 8178 8175 8181 99 8169 8175 8178 74 8169 8175 8181 74 8166 8160 8169 100 8163 8160 8166 101 8163 8160 8169 100 8157 8154 8160 105 8157 8154 8184 84 8154 8160 8163 106 8154 8160 8166 106 8151 8148 8154 86 8148 8154 8157 87 8205 8211 8214 74 8202 8196 8205 84 8199 8196 8202 85 8199 8196 8205 84 8193 8190 8196 86 8190 8196 8199 87 8190 8196 8202 87 8277 8283 8286 74 8271 8268 8274 10 8262 8259 8265 10 8256 8259 8262 12 8256 8259 8265 12 8256 8268 8271 12 8256 8268 8274 12 8253 8250 8256 12 8247 8241 8250 129 8244 8241 8247 130 8244 8241 8250 129 8241 8250 8253 131 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8331 8337 8340 119 8331 8337 8343 119 8328 8325 8331 86 8325 8331 8334 87 8412 8418 8421 74 8409 8403 8412 84 8406 8403 8409 85 8406 8403 8412 84 8400 8397 8403 86 8397 8403 8406 87 8397 8403 8409 87 8484 8490 8493 74 8478 8475 8481 10 8469 8466 8472 10 8463 8466 8469 12 8463 8466 8472 12 8463 8475 8478 12 8463 8475 8481 12 8460 8457 8463 12 8454 8448 8457 129 8451 8448 8454 130 8451 8448 8457 129 8448 8457 8460 131 8445 8439 8448 112 8442 8439 8445 113 8442 8439 8448 112 8439 8448 8451 133 8439 8448 8454 133 8436 8430 8439 112 8433 8430 8436 113 8433 8430 8439 112 8430 8439 8442 112 8430 8439 8445 112 8427 8424 8430 118 8427 8424 8484 84 8424 8430 8433 119 8424 8430 8436 119 8421 8418 8424 86 8418 8424 8427 87 8505 8511 8514 74 8502 8496 8505 84 8499 8496 8502 85 8499 8496 8505 84 8493 8490 8496 86 8490 8496 8499 87 8490 8496 8502 87 8523 8517 8526 84 8520 8517 8523 85 8520 8517 8526 84 8514 8511 8517 86 8511 8517 8520 87 8511 8517 8523 87 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 93 96 99 1 93 96 102 1 93 96 105 2 81 75 93 4 75 81 87 8 75 93 96 9 60 57 69 11 57 69 72 13 51 57 60 15 51 57 69 16 48 45 51 17 45 42 72 18 45 51 57 20 42 45 48 21 42 45 51 22 42 72 69 23 39 42 45 24 39 42 72 25 33 30 72 27 33 39 42 28 30 24 81 29 30 33 39 31 30 72 42 32 30 72 69 33 24 30 33 36 24 30 72 37 24 81 75 38 24 81 87 8 21 15 75 4 21 24 30 40 21 24 81 4 15 21 24 41 15 75 81 38 15 75 93 4 6 15 21 4 6 15 75 38 3 6 15 8 195 198 201 1 195 198 204 1 195 198 207 2 183 177 195 4 177 183 189 8 177 195 198 9 162 159 171 11 159 171 174 13 153 159 162 15 153 159 171 16 150 147 153 17 147 144 174 18 147 153 159 20 144 147 150 21 144 147 153 22 144 174 171 23 141 144 147 24 141 144 174 25 135 132 174 27 135 141 144 28 132 126 183 29 132 135 141 31 132 174 144 32 132 174 171 33 126 132 135 36 126 132 174 37 126 183 177 38 126 183 189 8 123 117 177 4 123 126 132 40 123 126 183 4 117 123 126 41 117 177 183 38 117 177 195 4 108 117 123 4 108 117 177 38 105 108 117 4 102 96 105 1 99 96 102 43 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741 4 696 699 705 40 696 699 747 4 690 696 699 41 690 741 747 38 690 741 759 4 681 690 696 4 681 690 741 38 678 681 690 4 675 669 678 1 672 669 675 43 672 669 678 1 669 678 681 9 852 855 858 1 852 855 861 1 852 855 864 2 840 834 852 4 834 840 846 8 834 852 855 9 825 828 831 66 816 813 825 11 813 825 828 67 807 813 816 69 807 813 825 70 801 798 828 57 801 807 813 71 798 792 840 29 798 801 807 61 798 828 825 72 798 828 831 63 792 798 801 64 792 798 828 65 792 840 834 38 792 840 846 8 789 783 834 4 789 792 798 40 789 792 840 4 783 789 792 41 783 834 840 38 783 834 852 4 774 783 789 4 774 783 834 38 771 774 783 4 768 762 771 1 765 762 768 43 765 762 771 1 762 771 774 9 945 948 951 1 945 948 954 1 945 948 957 2 933 927 945 4 927 933 939 8 927 945 948 9 918 921 924 66 909 906 918 11 906 918 921 67 900 906 909 69 900 906 918 70 894 891 921 57 894 900 906 71 891 885 933 29 891 894 900 61 891 921 918 72 891 921 924 63 885 891 894 64 885 891 921 65 885 933 927 38 885 933 939 8 882 876 927 4 882 885 891 40 882 885 933 4 876 882 885 41 876 927 933 38 876 927 945 4 867 876 882 4 867 876 927 38 864 867 876 4 861 855 864 1 858 855 861 43 858 855 864 1 855 864 867 9 1038 1041 1044 1 1038 1041 1047 1 1038 1041 1050 2 1026 1020 1038 4 1020 1026 1032 8 1020 1038 1041 9 1011 1014 1017 66 1002 999 1011 11 999 1011 1014 67 993 999 1002 69 993 999 1011 70 987 984 1014 57 987 993 999 71 984 978 1026 29 984 987 993 61 984 1014 1011 72 984 1014 1017 63 978 984 987 64 978 984 1014 65 978 1026 1020 38 978 1026 1032 8 975 969 1020 4 975 978 984 40 975 978 1026 4 969 975 978 41 969 1020 1026 38 969 1020 1038 4 960 969 975 4 960 969 1020 38 957 960 969 4 954 948 957 1 951 948 954 43 951 948 957 1 948 957 960 9 1137 1140 1143 1 1137 1140 1146 1 1137 1140 1149 2 1125 1119 1137 4 1119 1125 1131 8 1119 1137 1140 9 1107 1113 1116 45 1104 1107 1113 46 1095 1092 1104 11 1092 1089 1116 47 1092 1104 1107 48 1089 1092 1095 49 1089 1092 1104 50 1089 1116 1113 23 1086 1089 1092 51 1086 1089 1116 25 1080 1077 1116 27 1080 1086 1089 28 1077 1071 1125 29 1077 1080 1086 31 1077 1116 1089 32 1077 1116 1113 33 1071 1077 1080 36 1071 1077 1116 37 1071 1125 1119 38 1071 1125 1131 8 1068 1062 1119 4 1068 1071 1077 40 1068 1071 1125 4 1062 1068 1071 41 1062 1119 1125 38 1062 1119 1137 4 1053 1062 1068 4 1053 1062 1119 38 1050 1053 1062 4 1047 1041 1050 1 1044 1041 1047 43 1044 1041 1050 1 1041 1050 1053 9 1236 1239 1242 1 1236 1239 1245 1 1236 1239 1248 2 1224 1218 1236 4 1218 1224 1230 8 1218 1236 1239 9 1206 1212 1215 45 1203 1206 1212 46 1194 1191 1203 11 1191 1188 1215 47 1191 1203 1206 48 1188 1191 1194 49 1188 1191 1203 50 1188 1215 1212 23 1185 1188 1191 51 1185 1188 1215 25 1179 1176 1215 27 1179 1185 1188 28 1176 1170 1224 29 1176 1179 1185 31 1176 1215 1188 32 1176 1215 1212 33 1170 1176 1179 36 1170 1176 1215 37 1170 1224 1218 38 1170 1224 1230 8 1167 1161 1218 4 1167 1170 1176 40 1167 1170 1224 4 1161 1167 1170 41 1161 1218 1224 38 1161 1218 1236 4 1152 1161 1167 4 1152 1161 1218 38 1149 1152 1161 4 1146 1140 1149 1 1143 1140 1146 43 1143 1140 1149 1 1140 1149 1152 9 1335 1338 1341 1 1335 1338 1344 1 1335 1338 1347 2 1323 1317 1335 4 1317 1323 1329 8 1317 1335 1338 9 1305 1311 1314 45 1302 1305 1311 46 1293 1290 1302 11 1290 1287 1314 47 1290 1302 1305 48 1287 1290 1293 49 1287 1290 1302 50 1287 1314 1311 23 1284 1287 1290 51 1284 1287 1314 25 1278 1275 1314 27 1278 1284 1287 28 1275 1269 1323 29 1275 1278 1284 31 1275 1314 1287 32 1275 1314 1311 33 1269 1275 1278 36 1269 1275 1314 37 1269 1323 1317 38 1269 1323 1329 8 1266 1260 1317 4 1266 1269 1275 40 1266 1269 1323 4 1260 1266 1269 41 1260 1317 1323 38 1260 1317 1335 4 1251 1260 1266 4 1251 1260 1317 38 1248 1251 1260 4 1245 1239 1248 1 1242 1239 1245 43 1242 1239 1248 1 1239 1248 1251 9 1425 1428 1431 1 1425 1428 1434 1 1425 1428 1437 2 1413 1407 1425 4 1407 1413 1419 8 1407 1425 1428 9 1395 1401 1404 17 1392 1389 1395 17 1389 1395 1401 52 1383 1389 1392 54 1383 1389 1395 55 1377 1374 1401 57 1377 1383 1389 59 1374 1368 1413 29 1374 1377 1383 61 1374 1401 1395 62 1374 1401 1404 63 1368 1374 1377 64 1368 1374 1401 65 1368 1413 1407 38 1368 1413 1419 8 1365 1359 1407 4 1365 1368 1374 40 1365 1368 1413 4 1359 1365 1368 41 1359 1407 1413 38 1359 1407 1425 4 1350 1359 1365 4 1350 1359 1407 38 1347 1350 1359 4 1344 1338 1347 1 1341 1338 1344 43 1341 1338 1347 1 1338 1347 1350 9 1527 1530 1533 1 1527 1530 1536 1 1527 1530 1539 2 1515 1509 1527 4 1509 1515 1521 8 1509 1527 1530 9 1494 1491 1503 11 1491 1503 1506 13 1485 1491 1494 15 1485 1491 1503 16 1482 1479 1485 17 1479 1476 1506 18 1479 1485 1491 20 1476 1479 1482 21 1476 1479 1485 22 1476 1506 1503 23 1473 1476 1479 24 1473 1476 1506 25 1467 1464 1506 27 1467 1473 1476 28 1464 1458 1515 29 1464 1467 1473 31 1464 1506 1476 32 1464 1506 1503 33 1458 1464 1467 36 1458 1464 1506 37 1458 1515 1509 38 1458 1515 1521 8 1455 1449 1509 4 1455 1458 1464 40 1455 1458 1515 4 1449 1455 1458 41 1449 1509 1515 38 1449 1509 1527 4 1440 1449 1455 4 1440 1449 1509 38 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88 4800 4797 4803 73 4797 4803 4809 75 4785 4782 4788 73 4773 4782 4785 103 4773 4782 4788 104 4764 4758 4797 102 4764 4773 4782 140 4758 4764 4773 141 4758 4797 4800 78 4758 4797 4803 79 4752 4758 4764 108 4752 4758 4797 88 4857 4854 4860 73 4854 4860 4866 75 4821 4815 4833 176 4815 4809 4854 166 4815 4833 4842 180 4809 4815 4821 171 4809 4815 4833 182 4809 4854 4857 78 4809 4854 4860 79 4803 4809 4815 173 4803 4809 4854 88 4878 4875 4881 73 4875 4881 4887 75 4866 4875 4878 78 4866 4875 4881 79 4860 4866 4875 88 4935 4932 4938 73 4932 4938 4944 75 4899 4893 4911 176 4893 4887 4932 166 4893 4911 4920 180 4887 4893 4899 171 4887 4893 4911 182 4887 4932 4935 78 4887 4932 4938 79 4881 4887 4893 173 4881 4887 4932 88 4992 4989 4995 73 4989 4995 5001 75 4956 4950 4968 176 4950 4944 4989 166 4950 4968 4977 180 4944 4950 4956 171 4944 4950 4968 182 4944 4989 4992 78 4944 4989 4995 79 4938 4944 4950 173 4938 4944 4989 88 5058 5055 5061 73 5055 5061 5067 75 5025 5034 5043 115 5016 5025 5034 116 5007 5001 5055 117 5007 5016 5025 116 5001 5007 5016 120 5001 5055 5058 78 5001 5055 5061 79 4995 5001 5007 121 4995 5001 5055 88 5100 5097 5103 73 5097 5103 5109 75 5079 5073 5091 163 5073 5067 5097 166 5067 5073 5079 171 5067 5073 5091 172 5067 5097 5100 78 5067 5097 5103 79 5061 5067 5073 173 5061 5067 5097 88 5142 5139 5145 73 5139 5145 5151 75 5127 5124 5130 73 5115 5109 5139 102 5115 5124 5127 103 5115 5124 5130 104 5109 5115 5124 107 5109 5139 5142 78 5109 5139 5145 79 5103 5109 5115 108 5103 5109 5139 88 5208 5205 5211 73 5205 5211 5217 75 5175 5184 5193 115 5166 5175 5184 116 5157 5151 5205 117 5157 5166 5175 116 5151 5157 5166 120 5151 5205 5208 78 5151 5205 5211 79 5145 5151 5157 121 5145 5151 5205 88 5274 5271 5277 73 5271 5277 5283 75 5241 5250 5259 115 5232 5241 5250 116 5223 5217 5271 117 5223 5232 5241 116 5217 5223 5232 120 5217 5271 5274 78 5217 5271 5277 79 5211 5217 5223 121 5211 5217 5271 88 5316 5313 5319 73 5313 5319 5325 75 5295 5289 5307 163 5289 5283 5313 166 5283 5289 5295 171 5283 5289 5307 172 5283 5313 5316 78 5283 5313 5319 79 5277 5283 5289 173 5277 5283 5313 88 5337 5334 5340 73 5334 5340 5346 75 5325 5334 5337 78 5325 5334 5340 79 5319 5325 5334 88 5388 5385 5391 73 5385 5391 5394 122 5385 5391 5421 75 5373 5370 5376 73 5361 5370 5373 103 5361 5370 5376 104 5352 5346 5385 102 5352 5361 5370 140 5346 5352 5361 141 5346 5385 5388 78 5346 5385 5391 79 5340 5346 5352 108 5340 5346 5385 88 5430 5427 5433 73 5427 5433 5439 75 5421 5427 5430 78 5421 5427 5433 79 5412 5421 5427 93 5403 5412 5421 124 5394 5391 5421 125 5394 5403 5412 38 5391 5394 5403 127 5391 5421 5412 98 5391 5421 5427 88 5481 5478 5484 73 5478 5484 5490 75 5454 5463 5466 192 5445 5439 5478 102 5445 5454 5463 194 5439 5445 5454 141 5439 5478 5481 78 5439 5478 5484 79 5433 5439 5445 108 5433 5439 5478 88 5538 5535 5541 73 5535 5541 5547 75 5502 5496 5514 176 5496 5490 5535 166 5496 5514 5523 180 5490 5496 5502 171 5490 5496 5514 182 5490 5535 5538 78 5490 5535 5541 79 5484 5490 5496 173 5484 5490 5535 88 5580 5577 5583 73 5577 5583 5589 75 5565 5562 5568 73 5553 5547 5577 102 5553 5562 5565 103 5553 5562 5568 104 5547 5553 5562 107 5547 5577 5580 78 5547 5577 5583 79 5541 5547 5553 108 5541 5547 5577 88 5637 5634 5640 73 5634 5640 5646 75 5610 5604 5622 183 5595 5589 5634 102 5595 5604 5610 176 5595 5604 5622 176 5589 5595 5604 184 5589 5634 5637 78 5589 5634 5640 79 5583 5589 5595 108 5583 5589 5634 88 5700 5697 5703 73 5697 5703 5709 75 5679 5676 5685 185 5676 5685 5691 188 5670 5676 5679 185 5670 5676 5685 189 5664 5661 5691 90 5664 5670 5676 188 5661 5664 5670 90 5661 5691 5685 90 5652 5646 5697 93 5652 5661 5664 94 5652 5661 5691 94 5646 5652 5661 97 5646 5697 5700 78 5646 5697 5703 79 5640 5646 5652 98 5640 5646 5697 88 5742 5739 5745 73 5739 5745 5751 75 5721 5715 5733 163 5715 5709 5739 166 5709 5715 5721 171 5709 5715 5733 172 5709 5739 5742 78 5709 5739 5745 79 5703 5709 5715 173 5703 5709 5739 88 5778 5775 5781 73 5775 5781 5787 75 5769 5766 5772 135 5757 5751 5775 102 5757 5766 5769 137 5757 5766 5772 137 5751 5757 5766 138 5751 5775 5778 78 5751 5775 5781 79 5745 5751 5757 108 5745 5751 5775 88 5850 5847 5853 73 5847 5853 5859 75 5829 5826 5838 128 5820 5826 5829 128 5820 5826 5838 128 5811 5820 5826 132 5802 5811 5820 134 5793 5787 5847 117 5793 5802 5811 116 5787 5793 5802 120 5787 5847 5850 78 5787 5847 5853 79 5781 5787 5793 121 5781 5787 5847 88 5895 5892 5898 73 5892 5898 5904 75 5886 5883 5889 135 5874 5883 5886 137 5874 5883 5889 137 5865 5859 5892 102 5865 5874 5883 162 5859 5865 5874 141 5859 5892 5895 78 5859 5892 5898 79 5853 5859 5865 108 5853 5859 5892 88 5937 5934 5940 73 5934 5940 5946 75 5916 5910 5928 163 5910 5904 5934 166 5904 5910 5916 171 5904 5910 5928 172 5904 5934 5937 78 5904 5934 5940 79 5898 5904 5910 173 5898 5904 5934 88 5958 5955 5961 73 5955 5961 5967 75 5946 5955 5958 78 5946 5955 5961 79 5940 5946 5955 88 6024 6021 6027 73 6021 6027 6033 75 5991 6000 6009 115 5982 5991 6000 116 5973 5967 6021 117 5973 5982 5991 116 5967 5973 5982 120 5967 6021 6024 78 5967 6021 6027 79 5961 5967 5973 121 5961 5967 6021 88 6081 6078 6084 73 6078 6084 6090 75 6054 6048 6066 183 6039 6033 6078 102 6039 6048 6054 176 6039 6048 6066 176 6033 6039 6048 184 6033 6078 6081 78 6033 6078 6084 79 6027 6033 6039 108 6027 6033 6078 88 6147 6144 6150 73 6144 6150 6156 75 6114 6123 6132 115 6105 6114 6123 116 6096 6090 6144 117 6096 6105 6114 116 6090 6096 6105 120 6090 6144 6147 78 6090 6144 6150 79 6084 6090 6096 121 6084 6090 6144 88 6168 6165 6171 73 6165 6171 6177 75 6156 6165 6168 78 6156 6165 6171 79 6150 6156 6165 88 6213 6210 6216 73 6210 6216 6222 75 6204 6201 6207 135 6192 6201 6204 137 6192 6201 6207 137 6183 6177 6210 102 6183 6192 6201 162 6177 6183 6192 141 6177 6210 6213 78 6177 6210 6216 79 6171 6177 6183 108 6171 6177 6210 88 6243 6240 6246 73 6240 6246 6252 75 6228 6222 6240 93 6222 6240 6243 78 6222 6240 6246 79 6216 6222 6228 98 6216 6222 6240 88 6285 6282 6288 73 6282 6288 6294 75 6264 6258 6276 163 6258 6252 6282 166 6252 6258 6264 171 6252 6258 6276 172 6252 6282 6285 78 6252 6282 6288 79 6246 6252 6258 173 6246 6252 6282 88 6333 6330 6336 73 6330 6336 6342 75 6306 6300 6318 183 6300 6294 6330 166 6294 6300 6306 171 6294 6300 6318 171 6294 6330 6333 78 6294 6330 6336 79 6288 6294 6300 173 6288 6294 6330 88 6366 6363 6369 73 6363 6369 6375 75 6348 6342 6363 102 6342 6348 6357 146 6342 6363 6366 78 6342 6363 6369 79 6336 6342 6348 108 6336 6342 6363 88 6426 6423 6429 73 6423 6429 6435 75 6405 6411 6417 90 6399 6405 6411 90 6393 6390 6417 90 6393 6399 6405 90 6390 6393 6399 90 6390 6417 6411 90 6381 6375 6423 93 6381 6390 6393 94 6381 6390 6417 94 6375 6381 6390 97 6375 6423 6426 78 6375 6423 6429 79 6369 6375 6381 98 6369 6375 6423 88 6462 6459 6465 73 6459 6465 6471 75 6453 6450 6456 135 6441 6435 6459 102 6441 6450 6453 137 6441 6450 6456 137 6435 6441 6450 138 6435 6459 6462 78 6435 6459 6465 79 6429 6435 6441 108 6429 6435 6459 88 6498 6495 6501 73 6495 6501 6504 122 6495 6501 6531 75 6489 6486 6492 135 6477 6471 6495 102 6477 6486 6489 137 6477 6486 6492 137 6471 6477 6486 138 6471 6495 6498 78 6471 6495 6501 79 6465 6471 6477 108 6465 6471 6495 88 6540 6537 6543 73 6537 6543 6546 122 6537 6543 6573 75 6531 6537 6540 78 6531 6537 6543 79 6522 6531 6537 93 6513 6522 6531 124 6504 6501 6531 125 6504 6513 6522 38 6501 6504 6513 127 6501 6531 6522 98 6501 6531 6537 88 6582 6579 6585 73 6579 6585 6591 75 6573 6579 6582 78 6573 6579 6585 79 6564 6573 6579 93 6555 6564 6573 124 6546 6543 6573 125 6546 6555 6564 38 6543 6546 6555 127 6543 6573 6564 98 6543 6573 6579 88 6615 6612 6618 73 6612 6618 6624 75 6597 6591 6612 102 6591 6597 6606 146 6591 6612 6615 78 6591 6612 6618 79 6585 6591 6597 108 6585 6591 6612 88 6645 6642 6648 73 6642 6648 6654 75 6630 6624 6642 93 6624 6642 6645 78 6624 6642 6648 79 6618 6624 6630 98 6618 6624 6642 88 6711 6708 6714 73 6708 6714 6720 75 6678 6687 6696 115 6669 6678 6687 116 6660 6654 6708 117 6660 6669 6678 116 6654 6660 6669 120 6654 6708 6711 78 6654 6708 6714 79 6648 6654 6660 121 6648 6654 6708 88 6741 6738 6744 73 6738 6744 6750 75 6726 6720 6738 93 6720 6738 6741 78 6720 6738 6744 79 6714 6720 6726 98 6714 6720 6738 88 6771 6768 6774 73 6768 6774 6780 75 6756 6750 6768 93 6750 6768 6771 78 6750 6768 6774 79 6744 6750 6756 98 6744 6750 6768 88 6828 6825 6831 73 6825 6831 6837 75 6792 6786 6804 176 6786 6780 6825 166 6786 6804 6813 180 6780 6786 6792 171 6780 6786 6804 182 6780 6825 6828 78 6780 6825 6831 79 6774 6780 6786 173 6774 6780 6825 88 6864 6861 6867 73 6861 6867 6873 75 6855 6852 6858 135 6843 6837 6861 102 6843 6852 6855 137 6843 6852 6858 137 6837 6843 6852 138 6837 6861 6864 78 6837 6861 6867 79 6831 6837 6843 108 6831 6837 6861 88 6936 6933 6939 73 6933 6939 6945 75 6918 6924 6930 196 6912 6918 6924 90 6906 6903 6930 197 6906 6912 6918 90 6903 6906 6912 199 6903 6930 6924 200 6897 6903 6906 202 6897 6903 6930 203 6891 6888 6930 204 6891 6897 6903 205 6888 6891 6897 207 6888 6930 6903 208 6888 6930 6924 209 6879 6873 6933 93 6879 6888 6891 211 6879 6888 6930 212 6873 6879 6888 213 6873 6933 6936 78 6873 6933 6939 79 6867 6873 6879 98 6867 6873 6933 88 6996 6993 6999 73 6993 6999 7005 75 6975 6981 6987 90 6969 6975 6981 90 6963 6960 6987 90 6963 6969 6975 90 6960 6963 6969 90 6960 6987 6981 90 6951 6945 6993 93 6951 6960 6963 94 6951 6960 6987 94 6945 6951 6960 97 6945 6993 6996 78 6945 6993 6999 79 6939 6945 6951 98 6939 6945 6993 88 7032 7029 7035 73 7029 7035 7041 75 7023 7020 7026 135 7011 7005 7029 102 7011 7020 7023 137 7011 7020 7026 137 7005 7011 7020 138 7005 7029 7032 78 7005 7029 7035 79 6999 7005 7011 108 6999 7005 7029 88 7053 7050 7056 73 7050 7056 7062 75 7041 7050 7053 78 7041 7050 7056 79 7035 7041 7050 88 7119 7116 7122 73 7116 7122 7128 75 7086 7095 7104 115 7077 7086 7095 116 7068 7062 7116 117 7068 7077 7086 116 7062 7068 7077 120 7062 7116 7119 78 7062 7116 7122 79 7056 7062 7068 121 7056 7062 7116 88 7164 7161 7167 73 7161 7167 7173 75 7155 7152 7158 135 7143 7152 7155 137 7143 7152 7158 137 7134 7128 7161 102 7134 7143 7152 162 7128 7134 7143 141 7128 7161 7164 78 7128 7161 7167 79 7122 7128 7134 108 7122 7128 7161 88 7224 7221 7227 73 7221 7227 7233 75 7203 7209 7215 90 7197 7203 7209 90 7191 7188 7215 90 7191 7197 7203 90 7188 7191 7197 90 7188 7215 7209 90 7179 7173 7221 93 7179 7188 7191 94 7179 7188 7215 94 7173 7179 7188 97 7173 7221 7224 78 7173 7221 7227 79 7167 7173 7179 98 7167 7173 7221 88 7257 7254 7260 73 7254 7260 7266 75 7239 7233 7254 102 7233 7239 7248 146 7233 7254 7257 78 7233 7254 7260 79 7227 7233 7239 108 7227 7233 7254 88 7278 7275 7281 73 7275 7281 7287 75 7266 7275 7278 78 7266 7275 7281 79 7260 7266 7275 88 7320 7317 7323 73 7317 7323 7326 122 7317 7323 7353 75 7305 7302 7308 73 7293 7287 7317 102 7293 7302 7305 103 7293 7302 7308 104 7287 7293 7302 107 7287 7317 7320 78 7287 7317 7323 79 7281 7287 7293 108 7281 7287 7317 88 7362 7359 7365 73 7359 7365 7371 75 7353 7359 7362 78 7353 7359 7365 79 7344 7353 7359 93 7335 7344 7353 124 7326 7323 7353 125 7326 7335 7344 38 7323 7326 7335 127 7323 7353 7344 98 7323 7353 7359 88 7419 7416 7422 73 7416 7422 7428 75 7383 7377 7395 176 7377 7371 7416 166 7377 7395 7404 180 7371 7377 7383 171 7371 7377 7395 182 7371 7416 7419 78 7371 7416 7422 79 7365 7371 7377 173 7365 7371 7416 88 7485 7482 7488 73 7482 7488 7494 75 7452 7461 7470 115 7443 7452 7461 116 7434 7428 7482 117 7434 7443 7452 116 7428 7434 7443 120 7428 7482 7485 78 7428 7482 7488 79 7422 7428 7434 121 7422 7428 7482 88 7533 7530 7536 73 7530 7536 7542 75 7506 7500 7518 183 7500 7494 7530 166 7494 7500 7506 171 7494 7500 7518 171 7494 7530 7533 78 7494 7530 7536 79 7488 7494 7500 173 7488 7494 7530 88 7566 7563 7569 73 7563 7569 7575 75 7548 7542 7563 102 7542 7548 7557 146 7542 7563 7566 78 7542 7563 7569 79 7536 7542 7548 108 7536 7542 7563 88 7626 7623 7629 73 7623 7629 7635 75 7605 7611 7617 90 7599 7605 7611 90 7593 7590 7617 90 7593 7599 7605 90 7590 7593 7599 90 7590 7617 7611 90 7581 7575 7623 93 7581 7590 7593 94 7581 7590 7617 94 7575 7581 7590 97 7575 7623 7626 78 7575 7623 7629 79 7569 7575 7581 98 7569 7575 7623 88 7656 7653 7659 73 7653 7659 7665 75 7641 7635 7653 93 7635 7653 7656 78 7635 7653 7659 79 7629 7635 7641 98 7629 7635 7653 88 7698 7695 7701 73 7695 7701 7707 75 7677 7671 7689 163 7671 7665 7695 166 7665 7671 7677 171 7665 7671 7689 172 7665 7695 7698 78 7665 7695 7701 79 7659 7665 7671 173 7659 7665 7695 88 7770 7767 7773 73 7767 7773 7779 75 7749 7746 7758 128 7740 7746 7749 128 7740 7746 7758 128 7731 7740 7746 132 7722 7731 7740 134 7713 7707 7767 117 7713 7722 7731 116 7707 7713 7722 120 7707 7767 7770 78 7707 7767 7773 79 7701 7707 7713 121 7701 7707 7767 88 7842 7839 7845 73 7839 7845 7851 75 7821 7818 7830 128 7812 7818 7821 128 7812 7818 7830 128 7803 7812 7818 132 7794 7803 7812 134 7785 7779 7839 117 7785 7794 7803 116 7779 7785 7794 120 7779 7839 7842 78 7779 7839 7845 79 7773 7779 7785 121 7773 7779 7839 88 7872 7869 7875 73 7869 7875 7881 75 7857 7851 7869 93 7851 7869 7872 78 7851 7869 7875 79 7845 7851 7857 98 7845 7851 7869 88 7908 7905 7911 73 7905 7911 7917 75 7899 7896 7902 135 7887 7881 7905 102 7887 7896 7899 137 7887 7896 7902 137 7881 7887 7896 138 7881 7905 7908 78 7881 7905 7911 79 7875 7881 7887 108 7875 7881 7905 88 7968 7965 7971 73 7965 7971 7977 75 7947 7953 7959 90 7941 7947 7953 90 7935 7932 7959 90 7935 7941 7947 90 7932 7935 7941 90 7932 7959 7953 90 7923 7917 7965 93 7923 7932 7935 94 7923 7932 7959 94 7917 7923 7932 97 7917 7965 7968 78 7917 7965 7971 79 7911 7917 7923 98 7911 7917 7965 88 8010 8007 8013 73 8007 8013 8019 75 7995 7992 7998 73 7983 7977 8007 102 7983 7992 7995 103 7983 7992 7998 104 7977 7983 7992 107 7977 8007 8010 78 7977 8007 8013 79 7971 7977 7983 108 7971 7977 8007 88 8082 8079 8085 73 8079 8085 8091 75 8061 8058 8070 128 8052 8058 8061 128 8052 8058 8070 128 8043 8052 8058 132 8034 8043 8052 134 8025 8019 8079 117 8025 8034 8043 116 8019 8025 8034 120 8019 8079 8082 78 8019 8079 8085 79 8013 8019 8025 121 8013 8019 8079 88 8103 8100 8106 73 8100 8106 8112 75 8091 8100 8103 78 8091 8100 8106 79 8085 8091 8100 88 8124 8121 8127 73 8121 8127 8133 75 8112 8121 8124 78 8112 8121 8127 79 8106 8112 8121 88 8145 8142 8148 73 8142 8148 8154 75 8133 8142 8145 78 8133 8142 8148 79 8127 8133 8142 88 8187 8184 8190 73 8184 8190 8196 75 8172 8169 8175 73 8160 8154 8184 102 8160 8169 8172 103 8160 8169 8175 104 8154 8160 8169 107 8154 8184 8187 78 8154 8184 8190 79 8148 8154 8160 108 8148 8154 8184 88 8208 8205 8211 73 8205 8211 8217 75 8196 8205 8208 78 8196 8205 8211 79 8190 8196 8205 88 8280 8277 8283 73 8277 8283 8289 75 8259 8256 8268 128 8250 8256 8259 128 8250 8256 8268 128 8241 8250 8256 132 8232 8241 8250 134 8223 8217 8277 117 8223 8232 8241 116 8217 8223 8232 120 8217 8277 8280 78 8217 8277 8283 79 8211 8217 8223 121 8211 8217 8277 88 8301 8298 8304 73 8298 8304 8310 75 8289 8298 8301 78 8289 8298 8304 79 8283 8289 8298 88 8322 8319 8325 73 8319 8325 8331 75 8310 8319 8322 78 8310 8319 8325 79 8304 8310 8319 88 8394 8391 8397 73 8391 8397 8403 75 8373 8370 8382 128 8364 8370 8373 128 8364 8370 8382 128 8355 8364 8370 132 8346 8355 8364 134 8337 8331 8391 117 8337 8346 8355 116 8331 8337 8346 120 8331 8391 8394 78 8331 8391 8397 79 8325 8331 8337 121 8325 8331 8391 88 8415 8412 8418 73 8412 8418 8424 75 8403 8412 8415 78 8403 8412 8418 79 8397 8403 8412 88 8487 8484 8490 73 8484 8490 8496 75 8466 8463 8475 128 8457 8463 8466 128 8457 8463 8475 128 8448 8457 8463 132 8439 8448 8457 134 8430 8424 8484 117 8430 8439 8448 116 8424 8430 8439 120 8424 8484 8487 78 8424 8484 8490 79 8418 8424 8430 121 8418 8424 8484 88 8508 8505 8511 73 8505 8511 8517 75 8496 8505 8508 78 8496 8505 8511 79 8490 8496 8505 88 8529 8526 8532 214 8517 8526 8529 215 8517 8526 8532 215 8511 8517 8526 88 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 84 81 75 93 5 84 81 -75 93 6 84 81 87 90 7 78 75 81 84 9 78 75 81 87 5 78 75 -81 87 6 78 75 93 96 8 75 81 87 90 5 75 81 -87 90 10 66 60 57 69 12 63 60 57 69 12 54 51 57 60 14 54 51 57 69 14 51 57 60 63 12 51 57 60 66 12 48 45 51 54 16 42 45 51 54 16 36 33 30 72 19 36 33 39 42 20 30 24 81 84 9 27 24 30 33 11 27 24 30 72 11 27 24 81 75 9 27 24 81 84 9 27 24 81 87 9 24 30 33 36 19 24 81 75 78 9 24 81 87 90 5 24 81 -87 90 10 21 15 75 78 5 21 15 -75 78 6 21 24 81 84 5 21 24 -81 84 6 18 15 21 24 8 18 15 75 78 9 18 15 75 81 9 18 15 75 93 5 18 15 -75 93 6 15 21 24 27 8 15 75 81 84 9 12 6 15 18 9 12 6 15 21 5 12 6 -15 21 6 12 6 15 75 9 9 6 15 18 9 9 6 15 21 5 9 6 -15 21 6 9 6 15 75 9 6 15 75 78 9 3 6 15 18 5 3 6 -15 18 6 0 3 6 9 7 0 3 6 12 7 0 3 6 15 5 0 3 -6 15 10 186 183 177 195 5 186 183 -177 195 6 186 183 189 192 7 180 177 183 186 9 180 177 183 189 5 180 177 -183 189 6 180 177 195 198 8 177 183 189 192 5 177 183 -189 192 10 168 162 159 171 12 165 162 159 171 12 156 153 159 162 14 156 153 159 171 14 153 159 162 165 12 153 159 162 168 12 150 147 153 156 16 144 147 153 156 16 138 135 132 174 19 138 135 141 144 20 132 126 183 186 9 129 126 132 135 11 129 126 132 174 11 129 126 183 177 9 129 126 183 186 9 129 126 183 189 9 126 132 135 138 19 126 183 177 180 9 126 183 189 192 5 126 183 -189 192 10 123 117 177 180 5 123 117 -177 180 6 123 126 183 186 5 123 126 -183 186 6 120 117 123 126 8 120 117 177 180 9 120 117 177 183 9 120 117 177 195 5 120 117 -177 195 6 117 123 126 129 8 117 177 183 186 9 114 108 117 120 9 114 108 117 123 5 114 108 -117 123 6 114 108 117 177 9 111 108 117 120 9 111 108 117 123 5 111 108 -117 123 6 111 108 117 177 9 108 117 177 180 9 105 108 117 120 5 105 108 -117 120 6 96 105 108 111 8 96 105 108 114 8 288 285 279 297 5 288 285 -279 297 6 288 285 291 294 7 282 279 285 288 9 282 279 285 291 5 282 279 -285 291 6 282 279 297 300 8 279 285 291 294 5 279 285 -291 294 10 270 264 261 273 12 267 264 261 273 12 258 255 261 264 14 258 255 261 273 14 255 261 264 267 12 255 261 264 270 12 252 249 255 258 16 246 249 255 258 16 240 237 234 276 19 240 237 243 246 20 234 228 285 288 9 231 228 234 237 11 231 228 234 276 11 231 228 285 279 9 231 228 285 288 9 231 228 285 291 9 228 234 237 240 19 228 285 279 282 9 228 285 291 294 5 228 285 -291 294 10 225 219 279 282 5 225 219 -279 282 6 225 228 285 288 5 225 228 -285 288 6 222 219 225 228 8 222 219 279 282 9 222 219 279 285 9 222 219 279 297 5 222 219 -279 297 6 219 225 228 231 8 219 279 285 288 9 216 210 219 222 9 216 210 219 225 5 216 210 -219 225 6 216 210 219 279 9 213 210 219 222 9 213 210 219 225 5 213 210 -219 225 6 213 210 219 279 9 210 219 279 282 9 207 210 219 222 5 207 210 -219 222 6 198 207 210 213 8 198 207 210 216 8 387 384 378 396 5 387 384 -378 396 6 387 384 390 393 7 381 378 384 387 9 381 378 384 390 5 381 378 -384 390 6 381 378 396 399 8 378 384 390 393 5 378 384 -390 393 10 369 366 372 375 30 360 354 351 363 12 357 354 351 363 12 351 363 366 369 30 348 351 354 357 12 348 351 354 360 12 342 339 336 375 19 342 339 345 348 20 336 330 384 387 9 333 330 336 339 11 333 330 336 375 11 333 330 384 378 9 333 330 384 387 9 333 330 384 390 9 330 336 339 342 19 330 384 378 381 9 330 384 390 393 5 330 384 -390 393 10 327 321 378 381 5 327 321 -378 381 6 327 330 384 387 5 327 330 -384 387 6 324 321 327 330 8 324 321 378 381 9 324 321 378 384 9 324 321 378 396 5 324 321 -378 396 6 321 327 330 333 8 321 378 384 387 9 318 312 321 324 9 318 312 321 327 5 318 312 -321 327 6 318 312 321 378 9 315 312 321 324 9 315 312 321 327 5 315 312 -321 327 6 315 312 321 378 9 312 321 378 381 9 309 312 321 324 5 309 312 -321 324 6 300 309 312 315 8 300 309 312 318 8 477 474 468 486 5 477 474 -468 486 6 477 474 480 483 7 471 468 474 477 9 471 468 474 480 5 471 468 -474 480 6 471 468 486 489 8 468 474 480 483 5 468 474 -480 483 10 459 456 462 465 16 453 450 456 459 16 447 444 450 453 32 447 444 450 456 32 444 450 456 459 16 441 438 435 462 33 441 438 444 447 34 441 438 444 450 34 435 429 474 477 9 435 438 444 447 34 435 462 456 459 16 432 429 435 438 11 432 429 435 462 11 432 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9 3138 3132 3141 3144 11 3138 3132 3141 3147 11 3135 3132 3126 3150 9 3135 3132 3141 3144 11 3135 3132 3141 3147 11 3129 3126 3132 3135 9 3129 3126 3132 3138 9 3129 3126 3132 3141 9 3129 3126 3150 3153 46 3129 3126 -3150 3153 11 3129 3126 -3150 3153 47 3129 3126 3150 3156 11 3126 3150 3156 3159 39 3123 3120 3126 3129 11 3123 3120 3126 3132 11 3123 3120 3126 3150 11 3120 3126 3132 3135 9 3120 3126 3132 3138 9 3204 3201 3207 3210 38 3204 3201 -3207 3210 39 3201 3207 3213 3216 11 3201 3207 3213 3219 11 3189 3186 3192 3195 38 3189 3186 -3192 3195 39 3189 3186 3192 3198 38 3189 3186 -3192 3198 39 3183 3177 3186 3189 46 3183 3177 -3186 3189 11 3183 3177 -3186 3189 47 3183 3177 3186 3192 11 3180 3177 3186 3189 46 3180 3177 -3186 3189 11 3180 3177 -3186 3189 47 3180 3177 3186 3192 11 3177 3186 3192 3195 39 3177 3186 3192 3198 39 3174 3168 3162 3201 9 3174 3168 3177 3180 81 3174 3168 3177 3183 81 3174 3168 3177 3186 9 3171 3168 3162 3201 9 3171 3168 3177 3180 81 3171 3168 3177 3183 81 3171 3168 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967 950 951 952 953 954 955 956 957 967 968 969 970 971 951 952 953 954 967 968 969 952 953 954 955 956 957 958 959 960 967 968 969 953 954 955 956 957 967 954 955 956 957 967 955 956 957 958 959 960 961 962 963 967 956 957 958 959 960 957 958 959 960 958 959 960 961 962 963 964 965 966 959 960 961 962 963 960 961 962 963 961 962 963 964 965 966 962 963 964 965 966 963 964 965 966 964 965 966 965 966 966 0 968 969 970 971 972 973 987 969 970 971 970 971 972 973 974 975 976 987 988 989 971 972 973 987 972 973 974 975 976 977 985 987 988 989 990 991 973 974 975 976 987 988 989 974 975 976 977 978 979 983 985 986 987 988 989 975 976 977 985 987 976 977 985 987 977 978 979 980 981 983 984 985 986 987 978 979 980 981 982 983 985 986 979 980 981 985 980 981 982 983 984 985 981 982 983 982 983 984 985 986 983 984 985 984 985 986 985 986 986 0 988 989 990 991 992 993 994 989 990 991 990 991 992 993 994 995 996 991 992 993 994 992 993 994 995 996 997 998 993 994 995 996 994 995 996 995 996 997 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1067 1067 0 1069 1070 1071 1072 1073 1074 1075 1070 1071 1072 1071 1072 1073 1074 1075 1076 1077 1072 1073 1074 1075 1073 1074 1075 1076 1077 1078 1079 1074 1075 1076 1077 1075 1076 1077 1076 1077 1078 1079 1080 1081 1086 1077 1078 1079 1078 1079 1080 1081 1082 1083 1084 1086 1087 1088 1079 1080 1081 1086 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1081 1082 1083 1084 1086 1087 1088 1082 1083 1084 1085 1086 1087 1088 1083 1084 1085 1086 1084 1085 1086 1085 1086 0 1087 1088 1089 1090 1091 1092 1110 1088 1089 1090 1089 1090 1091 1092 1093 1094 1095 1110 1111 1112 1090 1091 1092 1110 1091 1092 1093 1094 1095 1096 1097 1098 1110 1111 1112 1113 1114 1092 1093 1094 1095 1110 1111 1112 1093 1094 1095 1096 1097 1098 1099 1100 1101 1110 1111 1112 1094 1095 1096 1097 1098 1110 1095 1096 1097 1098 1110 1096 1097 1098 1099 1100 1101 1102 1103 1110 1097 1098 1099 1100 1101 1098 1099 1100 1101 1099 1100 1101 1102 1103 1104 1107 1100 1101 1102 1103 1101 1102 1103 1102 1103 1104 1105 1106 1107 1108 1109 1103 1104 1107 1104 1105 1106 1107 1108 1109 1105 1106 1107 1108 1109 1106 1107 1107 1108 1109 1109 0 1111 1112 1113 1114 1115 1116 1127 1112 1113 1114 1113 1114 1115 1116 1117 1118 1119 1127 1128 1129 1114 1115 1116 1127 1115 1116 1117 1118 1119 1120 1125 1127 1128 1129 1130 1131 1116 1117 1118 1119 1127 1128 1129 1117 1118 1119 1120 1121 1123 1125 1126 1127 1128 1129 1118 1119 1120 1125 1127 1119 1120 1125 1127 1120 1121 1122 1123 1124 1125 1126 1127 1121 1122 1123 1124 1125 1126 1122 1123 1124 1125 1126 1123 1124 1125 1124 1125 1126 1125 1126 1126 0 1128 1129 1130 1131 1132 1133 1139 1129 1130 1131 1130 1131 1132 1133 1134 1135 1136 1139 1140 1141 1131 1132 1133 1139 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1133 1134 1135 1136 1139 1140 1141 1134 1135 1136 1137 1138 1139 1140 1141 1135 1136 1137 1138 1139 1136 1137 1138 1139 1137 1138 1139 1138 0 1140 1141 1142 1143 1144 1145 1150 1141 1142 1143 1142 1143 1144 1145 1146 1147 1148 1150 1151 1152 1143 1144 1145 1150 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1145 1146 1147 1148 1150 1151 1152 1146 1147 1148 1149 1150 1151 1152 1147 1148 1149 1150 1148 1149 1150 1149 1150 0 1151 1152 1153 1154 1155 1156 1165 1152 1153 1154 1153 1154 1155 1156 1157 1158 1159 1165 1166 1167 1154 1155 1156 1165 1155 1156 1157 1158 1159 1160 1161 1162 1165 1166 1167 1168 1169 1156 1157 1158 1159 1165 1166 1167 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1158 1159 1160 1161 1162 1165 1159 1160 1161 1162 1165 1160 1161 1162 1163 1164 1165 1161 1162 1163 1164 1162 1163 1164 1163 1164 1164 0 1166 1167 1168 1169 1170 1171 1182 1167 1168 1169 1168 1169 1170 1171 1172 1173 1174 1182 1183 1184 1169 1170 1171 1182 1170 1171 1172 1173 1174 1175 1176 1177 1182 1183 1184 1185 1186 1171 1172 1173 1174 1182 1183 1184 1172 1173 1174 1175 1176 1177 1178 1179 1182 1183 1184 1173 1174 1175 1176 1177 1182 1174 1175 1176 1177 1182 1175 1176 1177 1178 1179 1180 1181 1182 1176 1177 1178 1179 1177 1178 1179 1178 1179 1180 1181 1179 1180 1181 1180 1181 1181 0 1183 1184 1185 1186 1187 1188 1194 1184 1185 1186 1185 1186 1187 1188 1189 1190 1191 1194 1195 1196 1186 1187 1188 1194 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1188 1189 1190 1191 1194 1195 1196 1189 1190 1191 1192 1193 1194 1195 1196 1190 1191 1192 1193 1194 1191 1192 1193 1194 1192 1193 1194 1193 0 1195 1196 1197 1198 1199 1200 1208 1196 1197 1198 1197 1198 1199 1200 1201 1202 1203 1208 1209 1210 1198 1199 1200 1208 1199 1200 1201 1202 1203 1204 1205 1208 1209 1210 1211 1212 1200 1201 1202 1203 1208 1209 1210 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1202 1203 1204 1205 1208 1203 1204 1205 1208 1204 1205 1206 1207 1208 1205 1206 1207 1206 1207 1207 0 1209 1210 1211 1212 1213 1214 1219 1210 1211 1212 1211 1212 1213 1214 1215 1216 1217 1219 1220 1221 1212 1213 1214 1219 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1214 1215 1216 1217 1219 1220 1221 1215 1216 1217 1218 1219 1220 1221 1216 1217 1218 1219 1217 1218 1219 1218 1219 0 1220 1221 1222 1223 1224 1225 1231 1221 1222 1223 1222 1223 1224 1225 1226 1227 1228 1231 1232 1233 1223 1224 1225 1231 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1225 1226 1227 1228 1231 1232 1233 1226 1227 1228 1229 1230 1231 1232 1233 1227 1228 1229 1230 1231 1228 1229 1230 1231 1229 1230 1231 1230 0 1232 1233 1234 1235 1236 1237 1245 1233 1234 1235 1234 1235 1236 1237 1238 1239 1240 1245 1246 1247 1235 1236 1237 1245 1236 1237 1238 1239 1240 1241 1242 1245 1246 1247 1248 1249 1237 1238 1239 1240 1245 1246 1247 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1239 1240 1241 1242 1245 1240 1241 1242 1245 1241 1242 1243 1244 1245 1242 1243 1244 1243 1244 1244 0 1246 1247 1248 1249 1250 1251 1259 1247 1248 1249 1248 1249 1250 1251 1252 1253 1254 1259 1260 1261 1249 1250 1251 1259 1250 1251 1252 1253 1254 1255 1256 1259 1260 1261 1262 1263 1251 1252 1253 1254 1259 1260 1261 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1253 1254 1255 1256 1259 1254 1255 1256 1259 1255 1256 1257 1258 1259 1256 1257 1258 1257 1258 1258 0 1260 1261 1262 1263 1264 1265 1273 1261 1262 1263 1262 1263 1264 1265 1266 1267 1271 1273 1274 1275 1263 1264 1265 1273 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1265 1266 1267 1271 1273 1274 1275 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1267 1268 1269 1270 1271 1272 1273 1268 1269 1270 1271 1272 1273 1269 1270 1271 1270 1271 1271 1272 1273 0 1274 1275 1276 1277 1278 1279 1292 1275 1276 1277 1276 1277 1278 1279 1280 1281 1285 1292 1293 1294 1277 1278 1279 1292 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1292 1293 1294 1295 1296 1279 1280 1281 1285 1292 1293 1294 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1281 1282 1283 1284 1285 1286 1287 1288 1292 1282 1283 1284 1285 1286 1287 1288 1292 1283 1284 1285 1284 1285 1285 1286 1287 1288 1289 1290 1291 1292 1287 1288 1289 1290 1291 1288 1289 1290 1291 1289 1290 1291 1290 1291 1291 0 1293 1294 1295 1296 1297 1298 1312 1294 1295 1296 1295 1296 1297 1298 1299 1300 1301 1312 1313 1314 1296 1297 1298 1312 1297 1298 1299 1300 1301 1302 1310 1312 1313 1314 1315 1316 1298 1299 1300 1301 1312 1313 1314 1299 1300 1301 1302 1303 1304 1308 1310 1311 1312 1313 1314 1300 1301 1302 1310 1312 1301 1302 1310 1312 1302 1303 1304 1305 1306 1308 1309 1310 1311 1312 1303 1304 1305 1306 1307 1308 1310 1311 1304 1305 1306 1310 1305 1306 1307 1308 1309 1310 1306 1307 1308 1307 1308 1309 1310 1311 1308 1309 1310 1309 1310 1311 1310 1311 1311 0 1313 1314 1315 1316 1317 1318 1328 1314 1315 1316 1315 1316 1317 1318 1319 1320 1324 1328 1329 1330 1316 1317 1318 1328 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1331 1332 1318 1319 1320 1324 1328 1329 1330 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1320 1321 1322 1323 1324 1325 1326 1327 1328 1321 1322 1323 1324 1325 1326 1327 1328 1322 1323 1324 1323 1324 1324 1325 1326 1327 1328 1326 1327 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2784 2785 2786 2798 2784 2785 2786 2787 2788 2789 2790 2791 2798 2785 2786 2787 2788 2789 2786 2787 2788 2789 2787 2788 2789 2790 2791 2792 2795 2788 2789 2790 2791 2789 2790 2791 2790 2791 2792 2793 2794 2795 2796 2797 2791 2792 2795 2792 2793 2794 2795 2796 2797 2793 2794 2795 2796 2797 2794 2795 2795 2796 2797 2797 0 2799 2800 2801 2802 2803 2804 2805 2800 2801 2802 2801 2802 2803 2804 2805 2806 2807 2802 2803 2804 2805 2803 2804 2805 2806 2807 2808 2809 2804 2805 2806 2807 2805 2806 2807 2806 2807 2808 2809 2810 2811 2829 2807 2808 2809 2808 2809 2810 2811 2812 2813 2814 2829 2830 2831 2809 2810 2811 2829 2810 2811 2812 2813 2814 2815 2816 2817 2829 2830 2831 2832 2833 2811 2812 2813 2814 2829 2830 2831 2812 2813 2814 2815 2816 2817 2818 2819 2820 2829 2830 2831 2813 2814 2815 2816 2817 2829 2814 2815 2816 2817 2829 2815 2816 2817 2818 2819 2820 2821 2822 2829 2816 2817 2818 2819 2820 2817 2818 2819 2820 2818 2819 2820 2821 2822 2823 2826 2819 2820 2821 2822 2820 2821 2822 2821 2822 2823 2824 2825 2826 2827 2828 2822 2823 2826 2823 2824 2825 2826 2827 2828 2824 2825 2826 2827 2828 2825 2826 2826 2827 2828 2828 0 2830 2831 2832 2833 2834 2835 2836 2831 2832 2833 2832 2833 2834 2835 2836 2837 2838 2833 2834 2835 2836 2834 2835 2836 2837 2838 2839 2840 2835 2836 2837 2838 2836 2837 2838 2837 2838 2839 2840 2841 2842 2843 2838 2839 2840 2839 2840 2841 2842 2843 2844 2845 2840 2841 2842 2843 2841 2842 2843 2844 2845 2842 2843 2844 2845 2843 2844 2845 2844 2845 2845 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) HO OH CT H1 H1 CT H1 OS CT H2 N* CK H5 NB CB C O NA H CA N2 H H NC CB CT H1 CT H1 OH HO OS P O2 O2 OS CT H1 H1 CT H1 OS CT H2 N* CK H5 NB CB C O NA H CA N2 H H NC CB CT H1 CT H1 OH HO OS P O2 O2 OS CT H1 H1 CT H1 OS CT H2 N* CK H5 NB CB C O NA H CA N2 H H NC CB CT H1 CT H1 OH HO OS P O2 O2 OS CT H1 H1 CT H1 OS CT H2 N* CK H5 NB CB CA N2 H H NC CQ H5 NC CB CT H1 CT H1 OH HO OS P O2 O2 OS CT H1 H1 CT H1 OS CT H2 N* CM H4 CM HA C O NA H C O CT H1 CT H1 OH HO OS P O2 O2 OS CT H1 H1 CT H1 OS CT H2 N* CM H4 CM HA C O NA H C O CT H1 CT H1 OH HO OS P O2 O2 OS CT H1 H1 CT H1 OS CT H2 N* CM H4 CM HA C O NA H C O CT H1 CT H1 OH HO OS P O2 O2 OS CT H1 H1 CT H1 OS CT H2 N* CM H4 CM HA CA N2 H H NC C O CT H1 CT H1 OH HO OS P O2 O2 OS CT H1 H1 CT H1 OS CT H2 N* CM H4 CM HA CA N2 H H NC C O CT H1 CT H1 OH HO OS P O2 O2 OS CT H1 H1 CT H1 OS CT H2 N* CM H4 CM HA CA N2 H H NC C O CT H1 CT H1 OH HO OS P O2 O2 OS CT H1 H1 CT H1 OS CT H2 N* CM H4 CM HA CA N2 H H NC C O CT H1 CT H1 OH HO OS P O2 O2 OS CT H1 H1 CT H1 OS CT H2 N* CK H5 NB CB CA N2 H H NC CQ H5 NC CB CT H1 CT H1 OH HO OS P O2 O2 OS CT H1 H1 CT H1 OS CT H2 N* CK H5 NB CB CA N2 H H NC CQ H5 NC CB CT H1 CT H1 OH HO OS P O2 O2 OS CT H1 H1 CT H1 OS CT H2 N* CK H5 NB CB CA N2 H H NC CQ H5 NC CB CT H1 CT H1 OH HO OS P O2 O2 OS CT H1 H1 CT H1 OS CT H2 N* CM H4 CM HA C O NA H C O CT H1 CT H1 OH HO OS P O2 O2 OS CT H1 H1 CT H1 OS CT H2 N* CK H5 NB CB C O NA H CA N2 H H NC CB CT H1 CT H1 OH HO OS P O2 O2 OS CT H1 H1 CT H1 OS CT H2 N* CM H4 CM HA C O NA H C O CT H1 CT H1 OH HO OS P O2 O2 OS CT H1 H1 CT H1 OS CT H2 N* CK H5 NB CB C O NA H CA N2 H H NC CB CT H1 CT H1 OH HO OS P O2 O2 OS CT H1 H1 CT H1 OS CT H2 N* CK H5 NB CB C O NA H CA N2 H H NC CB CT H1 CT H1 OH HO OS P O2 O2 OS CT H1 H1 CT H1 OS CT H2 N* CK H5 NB CB C O NA H CA N2 H H NC CB CT H1 CT H1 OH HO OS P O2 O2 OS CT H1 H1 CT H1 OS CT H2 N* CK H5 NB CB CA N2 H H NC CQ H5 NC CB CT H1 CT H1 OH HO OS P O2 O2 OS CT H1 H1 CT H1 OS CT H2 N* CK H5 NB CB CA N2 H H NC CQ H5 NC CB CT H1 CT H1 OH HO OS P O2 O2 OS CT H1 H1 CT H1 OS CT H2 N* CK H5 NB CB CA N2 H H NC CQ H5 NC CB CT H1 CT H1 OH HO OS P O2 O2 OS CT H1 H1 CT H1 OS CT H2 N* CM H4 CM HA CA N2 H H NC C O CT H1 CT H1 OH HO OS P O2 O2 OS CT H1 H1 CT H1 OS CT H2 N* CM H4 CM HA C O NA H C O CT H1 CT H1 OH HO OS P O2 O2 OS CT H1 H1 CT H1 OS CT H2 N* CM H4 CM HA CA N2 H H NC C O CT H1 CT H1 OH HO OS P O2 O2 OS CT H1 H1 CT H1 OS CT H2 N* CM H4 CM HA CA N2 H H NC C O CT H1 CT H1 OH HO OS P O2 O2 OS CT H1 H1 CT H1 OS CT H2 N* CM H4 CM HA CA N2 H H NC C O CT H1 CT H1 OH HO OH HO N3 H H H CX HP HP 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 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 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CX H1 H1 C O N H CX H1 H1 C O N CT H1 H1 CT HC HC CT HC HC CX 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 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 H1 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 CT HC HC CC NB CR H5 NA H CW H4 C O N H CX H1 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 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 CO O2 O2 C O N H CX H1 2C HC HC C O N H H C O N H CX H1 2C H1 H1 OH HO 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 2C HC HC C O N H H C O N H CX H1 3C H1 CT HC HC HC 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 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 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 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 2C HC HC 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 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 3C H1 CT HC HC HC 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 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 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 CT HC HC HC C O N H CX H1 2C HC HC CO O2 O2 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 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 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 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 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 HC HC C8 HP HP N3 H H H C O N H CX H1 3C H1 CT HC HC HC OH HO 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 H1 CT HC HC HC OH HO 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 CT H1 H1 CT HC HC CT HC HC CX H1 C O N H CX H1 2C HC HC 2C H1 H1 S CT H1 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 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 CA CA HA CA HA C OH HO CA HA CA HA C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 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 2C HC HC CO O2 O2 C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX 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 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 HC HC C8 HP HP N3 H H H 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 CT HC HC HC C O N H CX H1 3C H1 CT HC HC HC 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 H1 H1 OH HO 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 CO O2 O2 C O N H CX H1 2C HC HC CO O2 O2 C O N CT H1 H1 CT HC HC CT HC HC CX H1 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 CT HC HC HC 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 CT HC HC HC C O N H CX H1 CT HC HC HC 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 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 CT HC HC CA CA HA CA HA CA HA CA HA CA HA 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 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 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 H1 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 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 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 H1 H1 OH HO 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 3C H1 CT HC HC HC 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 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 2C HC HC CO O2 O2 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 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 H1 C O N H CX H1 H1 C O N H CX H1 H1 C O N H CX H1 2C HC HC C O N H H 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 H1 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 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 H1 C O N H CX H1 H1 C O2 O2 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) M M M E E M E S 3 E B S E E B B E B E S B E E E B M E B E S E M M E E M M E E M E S 3 E B S E E B B E B E S B E E E B M E B E S E M M E E M M E E M E S 3 E B S E E B B E B E S B E E E B M E B E S E M M E E M M E E M E S 3 E B S E E B B B E E S S E E B M E B E S E M M E E M M E E M E S 3 E B S E S E B E B E B E M E B E S E M M E E M M E E M E S 3 E B S E S E B E B E B E M E B E S E M M E E M M E E M E S 3 E B S E S E B E B E B E M E B E S E M M E E M M E E M E S 3 E B S E S E B B E E S B E M E B E S E M M E E M M E E M E S 3 E B S E S E B B E E S B E M E B E S E M M E E M M E E M E S 3 E B S E S E B B E E S B E M E B E S E M M E E M M E E M E S 3 E B S E S E B B E E S B E M E B E S E M M E E M M E E M E S 3 E B S E E B B B E E S S E E B M E B E S E M M E E M M E E M E S 3 E B S E E B B B E E S S E E B M E B E S E M M E E M M E E M E S 3 E B S E E B B B E E S S E E B M E B E S E M M E E M M E E M E S 3 E B S E S E B E B E B E M E B E S E M M E E M M E E M E S 3 E B S E E B B E B E S B E E E B M E B E S E M M E E M M E E M E S 3 E B S E S E B E B E B E M E B E S E M M E E M M E E M E S 3 E B S E E B B E B E S B E E E B M E B E S E M M E E M M E E M E S 3 E B S E E B B E B E S B E E E B M E B E S E M M E E M M E E M E S 3 E B S E E B B E B E S B E E E B M E B E S E M M E E M M E E M E S 3 E B S E E B B B E E S S E E B M E B E S E M M E E M M E E M E S 3 E B S E E B B B E E S S E E B M E B E S E M M E E M M E E M E S 3 E B S E E B B B E E S S E E B M E B E S E M M E E M M E E M E S 3 E B S E S E B B E E S B E M E B E S E M M E E M M E E M E S 3 E B S E S E B E B E B E M E B E S E M M E E M M E E M E S 3 E B S E S E B B E E S B E M E B E S E M M E E M M E E M E S 3 E B S E S E B B E E S B E M E B E S E M M E E M M E E M E S 3 E B S E S E B B E E S B E M E B E S E M M BLA BLA BLA BLA BLA BLA BLA BLA BLA 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 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 B B E B E B E S E S E M E M E M E E M E M E M 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 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 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 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 S E B E B 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 S 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 3 E E 3 E E B E E M 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 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 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 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 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 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 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 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 E M E M E M E 3 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 B E E M E M E M E 3 E E B E E M E M 3 E E 3 E E B E E M 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 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 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 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 E S E S 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 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 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 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 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 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 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 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 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 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 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 E M E M E M E E M E M E M E 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 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 E M E M E M E 3 E E 3 E E 3 E E B E B B E E 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