NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
601766 | 5hou | 30002 | cing | 1-original | 5 | unknown | unknown |
# Restraints file 2: prmtop %VERSION VERSION_STAMP = V0001.000 DATE = 07/21/13 13:47:43 %FLAG TITLE %FORMAT(20a4) %FLAG POINTERS %FORMAT(10I8) 2613 15 1281 1373 2948 1881 5843 4787 0 0 14597 174 1373 1881 4787 43 94 45 29 0 0 0 0 0 0 0 0 0 24 0 0 %FLAG ATOM_NAME %FORMAT(20a4) 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 ND1 HD1 CE1 HE1 NE2 HE2 CD2 HD2 C O N H CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB2 HB3 OG HG 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 H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 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 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1 CZ HZ CE2 HE2 CD2 HD2 C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG CD1 HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 CE3 HE3 CD2 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21 HD22HD23C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22 HD23C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 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 CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 OG HG C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12 HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 OG HG C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA HA CB HB2 HB3 CG OD1 OD2 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 CG HG2 HG3 CD OE1 NE2 HE21HE22C 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 HB CG2 HG21HG22 HG23OG1 HG1 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 OD2 C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA 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 OD1 OD2 C O N H CA HA2 HA3 C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB3 HB2 SG 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 HA2 HA3 C O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB CG2 HG21 HG22HG23OG1 HG1 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 HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA CB HB1 HB2 HB3 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 H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB2 HB3 CG HG CD1 HD11 HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21 HG22HG23C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22 HD23C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG ND1 HD1 CE1 HE1 NE2 CD2 HD2 C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG ND1 HD1 CE1 HE1 NE2 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 HB3 HB2 SG C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD 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 HH21 HH22C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB1 HB2 HB3 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 OE1 OE2 C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB3 HB2 SG C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA HA CB HB2 HB3 CG ND1 HD1 CE1 HE1 NE2 HE2 CD2 HD2 C O N H CA HA CB HB3 HB2 SG C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB2 HB3 CG OD1 ND2 HD21HD22C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG OD1 ND2 HD21HD22C O N H CA HA CB HB2 HB3 CG ND1 HD1 CE1 HE1 NE2 CD2 HD2 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 HG21HG22HG23OG1 HG1 C O N H CA HA CB HB2 HB3 CG ND1 HD1 CE1 HE1 NE2 HE2 CD2 HD2 C O N H CA HA CB HB3 HB2 SG C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA2 HA3 C O N H CA HA CB HB2 HB3 CG 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 HB3 HB2 SG C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22 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 ND1 HD1 CE1 HE1 NE2 HE2 CD2 HD2 C O N H CA HA CB HB3 HB2 SG C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C 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 HA CB HB CG2 HG21HG22HG23CG1 HG12 HG13CD1 HD11HD12HD13C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 CG ND1 HD1 CE1 HE1 NE2 CD2 HD2 C O N H CA HA CB HB2 HB3 CG CD1 HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 CE3 HE3 CD2 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB2 HB3 CG OD1 ND2 HD21HD22C O N H CA HA CB HB3 HB2 SG 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 HH21 HH22C O N H CA HA CB HB2 HB3 CG ND1 HD1 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 HB3 HB2 SG C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB HB3 HB2 SG C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23 C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB2 HB3 CG OD1 ND2 HD21HD22C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 OG HG 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 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C O ZN ZN ZN %FLAG CHARGE %FORMAT(5E16.8) -7.57501011E+00 4.95464337E+00 -4.59201960E-01 1.27191654E+00 1.27191654E+00 1.08841798E+01 -1.03484442E+01 -7.57501011E+00 4.95464337E+00 -4.53735270E-01 1.53613989E+00 3.85766091E+00 6.41424960E-01 6.41424960E-01 -1.19283176E+01 7.79003325E+00 1.08841798E+01 -1.03484442E+01 -6.33953817E+00 5.00566581E+00 -2.46729942E+00 2.20854276E+00 -7.54403220E-01 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4 7 4 3 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 12 7 12 5 4 9 7 4 5 3 3 2 1 1 7 3 10 4 13 7 10 6 5 8 3 2 4 3 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 10 3 14 11 6 5 8 5 4 7 4 3 6 3 7 3 10 4 13 7 11 6 5 8 4 3 4 3 2 1 1 7 3 10 4 11 7 7 4 3 2 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 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 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 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 13 7 11 6 5 8 4 3 4 3 2 1 1 7 3 10 4 13 7 11 6 5 6 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 12 5 4 10 8 4 6 3 5 3 3 2 1 1 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 12 7 8 5 4 3 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 12 7 12 5 4 11 7 4 7 3 8 7 4 6 3 4 3 2 1 1 7 3 10 4 13 7 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 15 6 5 10 8 7 3 2 1 3 2 1 1 10 3 14 11 6 5 8 5 4 7 4 3 6 3 7 3 10 4 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 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 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 11 7 7 4 3 2 1 10 3 14 11 6 5 8 5 4 7 4 3 6 3 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 10 3 14 11 6 5 8 5 4 7 4 3 6 3 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 13 7 11 6 5 8 4 3 4 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 10 6 5 8 3 2 4 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 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 10 6 5 8 3 2 4 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 11 7 7 4 3 2 1 10 3 14 11 6 5 8 5 4 7 4 3 6 3 7 3 10 4 12 7 8 5 4 3 1 1 7 3 10 4 12 7 8 5 4 3 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 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 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 14 7 10 7 6 3 2 1 2 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 12 7 8 5 4 3 1 1 10 3 14 11 6 5 8 5 4 7 4 3 6 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 12 7 8 5 4 3 1 1 7 3 7 4 7 4 3 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 10 7 6 3 2 1 7 3 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 7 4 7 4 3 7 3 10 4 14 7 10 7 6 3 2 1 2 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 7 4 7 4 3 10 3 14 11 6 5 8 5 4 7 4 3 6 3 7 3 10 4 14 7 10 7 6 3 2 1 2 1 7 3 10 4 10 7 6 3 2 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 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 16 7 15 9 8 3 2 1 7 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 13 7 11 6 5 8 4 3 4 3 2 1 1 7 3 10 4 13 7 11 6 5 8 4 3 4 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 12 7 12 5 4 9 7 4 8 3 9 5 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 12 7 12 5 4 9 7 4 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 11 7 9 4 3 6 7 3 10 4 13 7 11 6 5 8 4 3 4 3 2 1 1 7 3 10 4 13 7 12 6 5 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 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 10 7 6 3 2 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 7 4 7 4 3 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 13 7 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 11 7 8 4 3 4 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 10 3 14 11 6 5 8 5 4 7 4 3 6 3 7 3 10 4 12 7 12 5 4 9 7 4 5 3 3 2 1 1 7 3 10 4 11 7 7 4 3 2 7 3 10 4 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 14 7 10 7 6 3 2 1 2 1 7 3 10 4 13 7 10 6 5 8 3 2 4 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 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 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 12 7 12 5 4 9 7 4 8 3 9 5 1 7 3 10 4 13 7 10 6 5 8 3 2 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 12 5 4 9 7 4 5 3 3 2 1 1 7 3 10 4 11 7 9 4 3 6 7 3 10 4 13 7 11 6 5 8 4 3 4 3 2 1 1 7 3 10 4 10 7 6 3 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 10 7 6 3 2 1 7 3 10 4 11 7 8 4 3 4 7 3 10 4 13 7 11 6 5 8 4 3 4 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 12 7 12 5 4 9 7 4 5 3 3 2 1 1 7 3 10 4 11 7 7 4 3 2 7 3 10 4 10 7 6 3 2 1 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 13 7 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 8 4 3 4 3 2 1 1 7 3 10 4 16 7 15 9 8 3 2 1 7 5 4 3 2 1 1 7 3 10 4 16 7 15 9 8 3 2 1 7 5 4 3 2 1 1 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 12 7 12 5 4 9 7 4 8 3 9 5 1 7 3 10 4 12 7 12 5 4 11 7 4 7 3 8 7 4 6 3 4 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 11 7 9 4 3 6 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 12 7 12 5 4 9 7 4 5 3 3 2 1 1 7 3 10 4 12 7 8 5 4 3 1 1 7 3 10 4 11 7 8 4 3 4 10 3 14 11 6 5 8 5 4 7 4 3 6 3 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 11 7 7 4 3 2 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 10 3 14 11 6 5 8 5 4 7 4 3 6 3 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 10 7 6 3 2 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 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 9 4 10 6 11 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 1 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 56 67 79 92 106 2 3 5 8 12 17 23 30 38 47 57 68 80 93 107 4 5 6 9 13 18 24 31 39 48 58 69 81 94 108 7 8 9 10 14 19 25 32 40 49 59 70 82 95 109 11 12 13 14 15 20 26 33 41 50 60 71 83 96 110 16 17 18 19 20 21 27 34 42 51 61 72 84 97 111 22 23 24 25 26 27 28 35 43 52 62 73 85 98 112 29 30 31 32 33 34 35 36 44 53 63 74 86 99 113 37 38 39 40 41 42 43 44 45 54 64 75 87 100 114 46 47 48 49 50 51 52 53 54 55 65 76 88 101 115 56 57 58 59 60 61 62 63 64 65 66 77 89 102 116 67 68 69 70 71 72 73 74 75 76 77 78 90 103 117 79 80 81 82 83 84 85 86 87 88 89 90 91 104 118 92 93 94 95 96 97 98 99 100 101 102 103 104 105 119 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 %FLAG RESIDUE_LABEL %FORMAT(20a4) GLY SER HIP MET GLU GLU PRO GLN SER ASP PRO SER VAL GLU PRO PRO LEU SER GLN GLU THR PHE SER ASP LEU TRP LYS LEU LEU PRO GLU ASN ASN VAL LEU SER PRO LEU PRO SER GLN ALA MET ASP ASP LEU MET LEU SER PRO ASP ASP ILE GLU GLN TRP PHE THR GLU ASP PRO GLY PRO ASP GLY SER CYM PHE ASN GLY THR ALA THR GLY PRO THR ALA ASP PRO GLU LYS ARG LYS LEU ILE GLN GLN GLN LEU VAL LEU LEU LEU HID ALA HIP LYS CYM GLN ARG ARG GLU GLN ALA ASN GLY GLU VAL ARG ALA CYM SER LEU PRO HIP CYM ARG THR MET LYS ASN VAL LEU ASN HID MET THR HIP CYM GLN ALA GLY LYS ALA CYM GLN VAL ALA HIP CYM ALA SER SER ARG GLN ILE ILE SER HID TRP LYS ASN CYM THR ARG HIP ASP CYM PRO VAL CYM LEU PRO LEU LYS ASN ALA SER ASP LYS ARG ZN ZN ZN %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 8 19 37 54 69 84 98 115 126 138 152 163 179 194 208 222 241 252 269 284 298 318 329 341 360 384 406 425 444 458 473 487 501 517 536 547 561 580 594 605 622 632 649 661 673 692 709 728 739 753 765 777 796 811 828 852 872 886 901 913 927 934 948 960 967 978 988 1008 1022 1029 1043 1053 1067 1074 1088 1102 1112 1124 1138 1153 1175 1199 1221 1240 1259 1276 1293 1310 1329 1345 1364 1383 1402 1419 1429 1447 1469 1479 1496 1520 1544 1559 1576 1586 1600 1607 1622 1638 1662 1672 1682 1693 1712 1726 1744 1754 1778 1792 1809 1831 1845 1861 1880 1894 1911 1928 1942 1960 1970 1987 1997 2004 2026 2036 2046 2063 2079 2089 2107 2117 2127 2138 2149 2173 2190 2209 2228 2239 2256 2280 2302 2316 2326 2340 2364 2382 2394 2404 2418 2434 2444 2463 2477 2496 2518 2532 2542 2553 2565 2587 2611 2612 2613 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.70000000E+02 4.90000000E+02 3.40000000E+02 3.17000000E+02 4.34000000E+02 3.37000000E+02 5.53000000E+02 3.20000000E+02 3.10000000E+02 3.67000000E+02 4.34000000E+02 4.27000000E+02 3.67000000E+02 4.77000000E+02 4.22000000E+02 5.18000000E+02 3.40000000E+02 3.17000000E+02 2.27000000E+02 6.56000000E+02 3.67000000E+02 4.69000000E+02 3.17000000E+02 4.69000000E+02 4.69000000E+02 4.47000000E+02 4.28000000E+02 5.46000000E+02 3.88000000E+02 3.17000000E+02 4.34000000E+02 3.40000000E+02 3.67000000E+02 2.37000000E+02 4.34000000E+02 4.81000000E+02 3.37000000E+02 3.67000000E+02 4.10000000E+02 2.00000000E+02 4.88000000E+02 5.12000000E+02 2.00000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.22900000E+00 1.33500000E+00 1.09000000E+00 1.52200000E+00 1.01000000E+00 1.44900000E+00 9.60000000E-01 1.41000000E+00 1.52600000E+00 1.08000000E+00 1.01000000E+00 1.38100000E+00 1.08000000E+00 1.34300000E+00 1.38500000E+00 1.37100000E+00 1.09000000E+00 1.50400000E+00 1.81000000E+00 1.25000000E+00 1.08000000E+00 1.40000000E+00 1.51000000E+00 1.40400000E+00 1.40000000E+00 1.41900000E+00 1.38000000E+00 1.35200000E+00 1.45900000E+00 1.49500000E+00 1.01000000E+00 1.09000000E+00 1.47100000E+00 1.81000000E+00 1.01000000E+00 1.34000000E+00 1.46300000E+00 1.08000000E+00 1.39400000E+00 2.10000000E+00 1.33500000E+00 1.37500000E+00 2.30000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 8.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 6.30000000E+01 5.50000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+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 3.50000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 6.20000000E+01 5.00000000E+01 4.00000000E+01 8.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 6.30000000E+01 5.00000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 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 3.50000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 0.00000000E+00 5.00000000E+01 4.00000000E+01 5.00000000E+01 7.00000000E+01 0.00000000E+00 7.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 4.00000000E+01 0.00000000E+00 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14501057E+00 2.09439600E+00 2.12755727E+00 1.91113635E+00 1.91113635E+00 2.10137732E+00 2.03505478E+00 2.06018753E+00 1.91113635E+00 1.92160833E+00 1.91113635E+00 1.93906163E+00 1.89368305E+00 1.91113635E+00 1.91113635E+00 1.91462701E+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 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 1.91113635E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 1.97396823E+00 1.91113635E+00 1.72613137E+00 2.00189351E+00 1.91113635E+00 2.19911580E+00 1.91113635E+00 2.04203610E+00 2.05948940E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 2.09439600E+00 1.98967620E+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 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.94080696E+00 1.91113635E+00 1.89542838E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 2.06647072E+00 2.15024656E+00 1.94080696E+00 1.91113635E+00 2.09439600E+00 1.91113635E+00 2.09439600E+00 2.04203610E+00 1.91113635E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 1.91113635E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E+00 2.50000000E+00 1.25000000E+01 0.00000000E+00 2.00000000E+00 4.00000000E-01 0.00000000E+00 0.00000000E+00 2.70000000E-01 4.20000000E-01 8.00000000E-01 8.00000000E-02 4.50000000E-01 1.58000000E+00 5.50000000E-01 1.55555556E-01 1.66666667E-01 2.00000000E-01 2.00000000E-01 2.50000000E-01 0.00000000E+00 1.60000000E-01 1.50000000E+00 2.32500000E+00 1.40000000E+00 5.37500000E+00 3.33333333E-01 1.50000000E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 3.62500000E+00 3.00000000E+00 3.50000000E+00 1.52500000E+00 6.52500000E+00 1.67500000E+00 2.40000000E+00 0.00000000E+00 5.00000000E+00 5.15000000E+00 2.50000000E-01 1.05000000E+01 1.10000000E+00 1.00000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+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 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+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 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 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 9.44293233E+05 2.12601181E+03 1.39982777E-01 9.95480466E+05 2.56678134E+03 1.04308023E+06 6.20665997E+04 5.94667300E+01 6.78771368E+04 3.25969625E+03 8.82619071E+05 2.27577561E+03 9.24822270E+05 6.01816484E+04 8.19971662E+05 6.06829342E+05 1.02595236E+03 6.47841731E+05 3.69471530E+04 5.74393458E+05 3.79876399E+05 7.44975864E+05 1.40467023E+03 7.91544157E+05 4.66922514E+04 7.01803794E+05 4.71003287E+05 5.81803229E+05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.96776989E+04 1.07193646E+02 9.71708117E+04 4.98586848E+03 8.61541883E+04 5.44261042E+04 6.82786631E+04 0.00000000E+00 7.51607703E+03 5.46147253E+04 4.90239937E+01 5.98885646E+04 2.82099197E+03 5.30987710E+04 3.23283631E+04 4.09427581E+04 0.00000000E+00 4.33325458E+03 2.43828624E+03 6.58473870E+04 6.63368273E+01 7.18621074E+04 3.50301067E+03 6.37148278E+04 3.93690817E+04 4.96707306E+04 0.00000000E+00 5.34045360E+03 3.03448006E+03 3.76169105E+03 2.01562190E+06 5.97860700E+03 2.09861767E+06 1.42791446E+05 1.86068943E+06 1.32911052E+06 1.61587928E+06 0.00000000E+00 2.02461849E+05 1.26338489E+05 1.50848032E+05 4.19430400E+06 7.91627154E+04 8.90987508E+01 8.59947003E+04 4.33325458E+03 7.62451550E+04 4.77908183E+04 6.00750218E+04 0.00000000E+00 6.55825601E+03 3.76169105E+03 4.64559155E+03 1.79647996E+05 5.71629601E+03 2.01791425E+04 9.14716912E+00 2.27401052E+04 8.79040886E+02 2.01619733E+04 1.12780457E+04 1.45985502E+04 0.00000000E+00 1.41077189E+03 7.50063100E+02 9.55000044E+02 4.93469320E+04 1.21014911E+03 2.01823541E+02 6.69087211E+05 1.44705396E+03 7.06619091E+05 4.35045407E+04 6.26507005E+05 4.28380790E+05 5.26641609E+05 0.00000000E+00 6.30298502E+04 3.82508544E+04 4.61830100E+04 1.43341902E+06 5.55978446E+04 1.40192829E+04 4.73838134E+05 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 8.01323529E+02 2.09604198E+01 9.37598976E-02 7.36907417E+02 2.06278363E+01 6.75612247E+02 1.13252061E+02 1.93248820E+00 1.06076943E+02 1.43076527E+01 6.53361429E+02 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7614 17 7599 7602 3 7593 7596 5 7644 7647 7 7635 7638 3 7635 7641 3 7629 7632 3 7623 7626 5 7668 7671 17 7668 7674 17 7662 7665 3 7656 7659 5 7740 7743 31 7740 7746 31 7740 7749 31 7731 7734 32 7731 7737 32 7722 7725 17 7722 7728 17 7713 7716 17 7713 7719 17 7704 7707 17 7704 7710 17 7698 7701 3 7692 7695 5 7815 7818 35 7815 7821 35 7806 7809 35 7806 7812 35 7797 7800 35 7788 7791 3 7788 7794 3 7779 7782 17 7779 7785 17 7770 7773 17 7770 7776 17 7764 7767 3 7758 7761 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 15 18 1 15 21 2 6 15 4 0 6 6 48 51 1 48 54 2 33 42 8 27 33 9 27 48 4 21 27 6 102 105 1 102 108 2 90 96 12 84 90 14 78 84 14 75 78 15 75 96 16 66 75 18 60 66 9 60 102 4 54 60 6 153 156 1 153 159 2 138 141 19 129 138 19 120 129 9 114 120 9 114 153 4 108 114 6 198 201 1 198 204 2 189 192 20 189 195 20 180 189 4 171 180 9 165 171 9 165 198 4 159 165 6 243 246 1 243 249 2 234 237 20 234 240 20 225 234 4 216 225 9 210 216 9 210 243 4 204 210 6 285 288 1 285 291 2 279 285 4 270 279 9 261 270 9 252 261 9 249 252 6 249 279 6 336 339 1 336 342 2 321 324 1 321 327 2 312 321 4 303 312 9 297 303 9 297 336 4 291 297 6 369 372 1 369 375 2 354 363 8 348 354 9 348 369 4 342 348 6 405 408 1 405 411 2 396 399 20 396 402 20 387 396 4 381 387 9 381 405 4 375 381 6 447 450 1 447 453 2 441 447 4 432 441 9 423 432 9 414 423 9 411 414 6 411 441 6 480 483 1 480 486 2 465 474 8 459 465 9 459 480 4 453 459 6 528 531 1 528 534 2 498 504 9 498 516 9 492 498 9 492 528 4 486 492 6 573 576 1 573 579 2 564 567 20 564 570 20 555 564 4 546 555 9 540 546 9 540 573 4 534 540 6 615 618 1 615 621 2 609 615 4 600 609 9 591 600 9 582 591 9 579 582 6 579 609 6 657 660 1 657 663 2 651 657 4 642 651 9 633 642 9 624 633 9 621 624 6 621 651 6 714 717 1 714 720 2 684 690 9 684 702 9 675 684 9 669 675 9 669 714 4 663 669 6 747 750 1 747 753 2 732 741 8 726 732 9 726 747 4 720 726 6 798 801 1 798 804 2 783 786 1 783 789 2 774 783 4 765 774 9 759 765 9 759 798 4 753 759 6 843 846 1 843 849 2 834 837 20 834 840 20 825 834 4 816 825 9 810 816 9 810 843 4 804 810 6 885 888 1 885 891 2 861 867 9 861 879 8 855 861 9 855 885 4 849 855 6 945 948 1 945 951 2 933 939 22 927 933 22 921 927 22 915 921 22 912 915 22 912 939 22 903 912 23 897 903 9 897 945 4 891 897 6 978 981 1 978 984 2 963 972 8 957 963 9 957 978 4 951 957 6 1014 1017 1 1014 1020 2 1005 1008 20 1005 1011 20 996 1005 4 990 996 9 990 1014 4 984 990 6 1071 1074 1 1071 1077 2 1041 1047 9 1041 1059 9 1032 1041 9 1026 1032 9 1026 1071 4 1020 1026 6 1143 1146 1 1143 1149 2 1134 1140 24 1128 1134 22 1122 1128 22 1116 1122 22 1113 1116 25 1113 1140 26 1107 1113 27 1101 1107 12 1098 1101 28 1098 1140 29 1089 1098 30 1083 1089 9 1083 1143 4 1077 1083 6 1209 1212 1 1209 1215 2 1188 1197 33 1179 1188 9 1170 1179 9 1161 1170 9 1155 1161 9 1155 1209 4 1149 1155 6 1266 1269 1 1266 1272 2 1236 1242 9 1236 1254 9 1227 1236 9 1221 1227 9 1221 1266 4 1215 1221 6 1323 1326 1 1323 1329 2 1293 1299 9 1293 1311 9 1284 1293 9 1278 1284 9 1278 1323 4 1272 1278 6 1365 1368 1 1365 1371 2 1359 1365 4 1350 1359 9 1341 1350 9 1332 1341 9 1329 1332 6 1329 1359 6 1410 1413 1 1410 1416 2 1401 1404 20 1401 1407 20 1392 1401 4 1383 1392 9 1377 1383 9 1377 1410 4 1371 1377 6 1452 1455 1 1452 1458 2 1437 1440 1 1437 1443 2 1428 1437 4 1422 1428 9 1422 1452 4 1416 1422 6 1494 1497 1 1494 1500 2 1479 1482 1 1479 1485 2 1470 1479 4 1464 1470 9 1464 1494 4 1458 1464 6 1542 1545 1 1542 1548 2 1512 1518 9 1512 1530 9 1506 1512 9 1506 1542 4 1500 1506 6 1599 1602 1 1599 1605 2 1569 1575 9 1569 1587 9 1560 1569 9 1554 1560 9 1554 1599 4 1548 1554 6 1632 1635 1 1632 1638 2 1617 1626 8 1611 1617 9 1611 1632 4 1605 1611 6 1674 1677 1 1674 1680 2 1668 1674 4 1659 1668 9 1650 1659 9 1641 1650 9 1638 1641 6 1638 1668 6 1731 1734 1 1731 1737 2 1701 1707 9 1701 1719 9 1692 1701 9 1686 1692 9 1686 1731 4 1680 1686 6 1773 1776 1 1773 1779 2 1767 1773 4 1758 1767 9 1749 1758 9 1740 1749 9 1737 1740 6 1737 1767 6 1806 1809 1 1806 1812 2 1791 1800 8 1785 1791 9 1785 1806 4 1779 1785 6 1857 1860 1 1857 1863 2 1842 1845 1 1842 1848 2 1833 1842 4 1824 1833 9 1818 1824 9 1818 1857 4 1812 1818 6 1887 1890 1 1887 1893 2 1869 1875 9 1869 1887 4 1863 1869 6 1938 1941 1 1938 1944 2 1923 1926 19 1914 1923 19 1905 1914 9 1899 1905 9 1899 1938 4 1893 1899 6 1974 1977 1 1974 1980 2 1965 1968 20 1965 1971 20 1956 1965 4 1950 1956 9 1950 1974 4 1944 1950 6 2010 2013 1 2010 2016 2 2001 2004 20 2001 2007 20 1992 2001 4 1986 1992 9 1986 2010 4 1980 1986 6 2067 2070 1 2067 2073 2 2037 2043 9 2037 2055 9 2028 2037 9 2022 2028 9 2022 2067 4 2016 2022 6 2118 2121 1 2118 2124 2 2103 2106 19 2094 2103 19 2085 2094 9 2079 2085 9 2079 2118 4 2073 2079 6 2175 2178 1 2175 2181 2 2145 2151 9 2145 2163 9 2136 2145 9 2130 2136 9 2130 2175 4 2124 2130 6 2208 2211 1 2208 2214 2 2193 2202 8 2187 2193 9 2187 2208 4 2181 2187 6 2250 2253 1 2250 2256 2 2244 2250 4 2235 2244 9 2226 2235 9 2217 2226 9 2214 2217 6 2214 2244 6 2286 2289 1 2286 2292 2 2277 2280 20 2277 2283 20 2268 2277 4 2262 2268 9 2262 2286 4 2256 2262 6 2322 2325 1 2322 2328 2 2313 2316 20 2313 2319 20 2304 2313 4 2298 2304 9 2298 2322 4 2292 2298 6 2379 2382 1 2379 2385 2 2358 2367 9 2340 2346 9 2340 2358 9 2334 2340 9 2334 2379 4 2328 2334 6 2424 2427 1 2424 2430 2 2415 2418 20 2415 2421 20 2406 2415 4 2397 2406 9 2391 2397 9 2391 2424 4 2385 2391 6 2475 2478 1 2475 2481 2 2460 2463 1 2460 2466 2 2451 2460 4 2442 2451 9 2436 2442 9 2436 2475 4 2430 2436 6 2547 2550 1 2547 2553 2 2538 2544 24 2532 2538 22 2526 2532 22 2520 2526 22 2517 2520 25 2517 2544 26 2511 2517 27 2505 2511 12 2502 2505 28 2502 2544 29 2493 2502 30 2487 2493 9 2487 2547 4 2481 2487 6 2607 2610 1 2607 2613 2 2595 2601 22 2589 2595 22 2583 2589 22 2577 2583 22 2574 2577 22 2574 2601 22 2565 2574 23 2559 2565 9 2559 2607 4 2553 2559 6 2649 2652 1 2649 2655 2 2625 2631 9 2625 2643 8 2619 2625 9 2619 2649 4 2613 2619 6 2694 2697 1 2694 2700 2 2685 2688 20 2685 2691 20 2676 2685 4 2667 2676 9 2661 2667 9 2661 2694 4 2655 2661 6 2730 2733 1 2730 2736 2 2721 2724 20 2721 2727 20 2712 2721 4 2706 2712 9 2706 2730 4 2700 2706 6 2772 2775 1 2772 2778 2 2766 2772 4 2757 2766 9 2748 2757 9 2739 2748 9 2736 2739 6 2736 2766 6 2793 2796 1 2793 2799 2 2784 2793 4 2778 2784 6 2835 2838 1 2835 2841 2 2829 2835 4 2820 2829 9 2811 2820 9 2802 2811 9 2799 2802 6 2799 2829 6 2871 2874 1 2871 2877 2 2862 2865 20 2862 2868 20 2853 2862 4 2847 2853 9 2847 2871 4 2841 2847 6 2892 2895 1 2892 2898 2 2883 2892 4 2877 2883 6 2925 2928 1 2925 2931 2 2910 2919 8 2904 2910 9 2904 2925 4 2898 2904 6 2955 2958 1 2955 2961 2 2943 2952 34 2937 2943 9 2937 2955 4 2931 2937 6 3015 3018 1 3015 3021 2 3003 3009 22 2997 3003 22 2991 2997 22 2985 2991 22 2982 2985 22 2982 3009 22 2973 2982 23 2967 2973 9 2967 3015 4 2961 2967 6 3057 3060 1 3057 3063 2 3042 3045 1 3042 3048 2 3033 3042 4 3027 3033 9 3027 3057 4 3021 3027 6 3078 3081 1 3078 3084 2 3069 3078 4 3063 3069 6 3120 3123 1 3120 3126 2 3096 3102 9 3096 3114 8 3090 3096 9 3090 3120 4 3084 3090 6 3150 3153 1 3150 3156 2 3132 3138 9 3132 3150 4 3126 3132 6 3192 3195 1 3192 3198 2 3168 3174 9 3168 3186 8 3162 3168 9 3162 3192 4 3156 3162 6 3213 3216 1 3213 3219 2 3204 3213 4 3198 3204 6 3255 3258 1 3255 3261 2 3249 3255 4 3240 3249 9 3231 3240 9 3222 3231 9 3219 3222 6 3219 3249 6 3297 3300 1 3297 3303 2 3273 3279 9 3273 3291 8 3267 3273 9 3267 3297 4 3261 3267 6 3327 3330 1 3327 3333 2 3309 3315 9 3309 3327 4 3303 3309 6 3363 3366 1 3363 3369 2 3354 3357 20 3354 3360 20 3345 3354 4 3339 3345 9 3339 3363 4 3333 3339 6 3405 3408 1 3405 3411 2 3399 3405 4 3390 3399 9 3381 3390 9 3372 3381 9 3369 3372 6 3369 3399 6 3450 3453 1 3450 3456 2 3441 3444 20 3441 3447 20 3432 3441 4 3423 3432 9 3417 3423 9 3417 3450 4 3411 3417 6 3516 3519 1 3516 3522 2 3495 3504 33 3486 3495 9 3477 3486 9 3468 3477 9 3462 3468 9 3462 3516 4 3456 3462 6 3588 3591 1 3588 3594 2 3567 3570 36 3567 3579 36 3561 3567 36 3552 3561 37 3543 3552 9 3534 3543 9 3528 3534 9 3528 3588 4 3522 3528 6 3654 3657 1 3654 3660 2 3633 3642 33 3624 3633 9 3615 3624 9 3606 3615 9 3600 3606 9 3600 3654 4 3594 3600 6 3711 3714 1 3711 3717 2 3681 3687 9 3681 3699 9 3672 3681 9 3666 3672 9 3666 3711 4 3660 3666 6 3768 3771 1 3768 3774 2 3747 3756 9 3729 3735 9 3729 3747 9 3723 3729 9 3723 3768 4 3717 3723 6 3819 3822 1 3819 3825 2 3804 3807 1 3804 3810 2 3795 3804 4 3786 3795 9 3780 3786 9 3780 3819 4 3774 3780 6 3870 3873 1 3870 3876 2 3855 3858 1 3855 3861 2 3846 3855 4 3837 3846 9 3831 3837 9 3831 3870 4 3825 3831 6 3921 3924 1 3921 3927 2 3906 3909 1 3906 3912 2 3897 3906 4 3888 3897 9 3882 3888 9 3882 3921 4 3876 3882 6 3978 3981 1 3978 3984 2 3948 3954 9 3948 3966 9 3939 3948 9 3933 3939 9 3933 3978 4 3927 3933 6 4026 4029 1 4026 4032 2 3996 4002 9 3996 4014 9 3990 3996 9 3990 4026 4 3984 3990 6 4083 4086 1 4083 4089 2 4053 4059 9 4053 4071 9 4044 4053 9 4038 4044 9 4038 4083 4 4032 4038 6 4140 4143 1 4140 4146 2 4110 4116 9 4110 4128 9 4101 4110 9 4095 4101 9 4095 4140 4 4089 4095 6 4197 4200 1 4197 4203 2 4167 4173 9 4167 4185 9 4158 4167 9 4152 4158 9 4152 4197 4 4146 4152 6 4248 4251 1 4248 4254 2 4239 4242 39 4239 7830 40 4233 4239 41 4227 4233 14 4224 4227 15 4224 4242 42 4215 4224 18 4209 4215 9 4209 4248 4 4203 4209 6 4278 4281 1 4278 4284 2 4260 4266 9 4260 4278 4 4254 4260 6 4332 4335 1 4332 4338 2 4320 4326 12 4314 4320 14 4308 4314 14 4305 4308 15 4305 4326 16 4296 4305 18 4290 4296 9 4290 4332 4 4284 4290 6 4398 4401 1 4398 4404 2 4377 4386 33 4368 4377 9 4359 4368 9 4350 4359 9 4344 4350 9 4344 4398 4 4338 4344 6 4428 4431 1 4428 4434 2 4425 7830 43 4416 4425 34 4410 4416 9 4410 4428 4 4404 4410 6 4479 4482 1 4479 4485 2 4464 4467 1 4464 4470 2 4455 4464 4 4446 4455 9 4440 4446 9 4440 4479 4 4434 4440 6 4551 4554 1 4551 4557 2 4530 4533 36 4530 4542 36 4524 4530 36 4515 4524 37 4506 4515 9 4497 4506 9 4491 4497 9 4491 4551 4 4485 4491 6 4623 4626 1 4623 4629 2 4602 4605 36 4602 4614 36 4596 4602 36 4587 4596 37 4578 4587 9 4569 4578 9 4563 4569 9 4563 4623 4 4557 4563 6 4668 4671 1 4668 4674 2 4659 4662 20 4659 4665 20 4650 4659 4 4641 4650 9 4635 4641 9 4635 4668 4 4629 4635 6 4719 4722 1 4719 4725 2 4704 4707 1 4704 4710 2 4695 4704 4 4686 4695 9 4680 4686 9 4680 4719 4 4674 4680 6 4749 4752 1 4749 4755 2 4731 4737 9 4731 4749 4 4725 4731 6 4791 4794 1 4791 4797 2 4776 4779 1 4776 4782 2 4767 4776 4 4761 4767 9 4761 4791 4 4755 4761 6 4812 4815 1 4812 4818 2 4803 4812 4 4797 4803 6 4857 4860 1 4857 4863 2 4848 4851 20 4848 4854 20 4839 4848 4 4830 4839 9 4824 4830 9 4824 4857 4 4818 4824 6 4905 4908 1 4905 4911 2 4875 4881 9 4875 4893 9 4869 4875 9 4869 4905 4 4863 4869 6 4977 4980 1 4977 4983 2 4956 4959 36 4956 4968 36 4950 4956 36 4941 4950 37 4932 4941 9 4923 4932 9 4917 4923 9 4917 4977 4 4911 4917 6 5007 5010 1 5007 5013 2 4989 4995 9 4989 5007 4 4983 4989 6 5037 5040 1 5037 5043 2 5034 7830 43 5025 5034 34 5019 5025 9 5019 5037 4 5013 5019 6 5070 5073 1 5070 5076 2 5055 5064 8 5049 5055 9 5049 5070 4 5043 5049 6 5127 5130 1 5127 5133 2 5097 5103 9 5097 5115 9 5088 5097 9 5082 5088 9 5082 5127 4 5076 5082 6 5169 5172 1 5169 5175 2 5163 5169 4 5154 5163 9 5145 5154 9 5136 5145 9 5133 5136 6 5133 5163 6 5223 5226 1 5223 5229 2 5211 5217 12 5205 5211 14 5199 5205 14 5196 5199 15 5196 5217 16 5187 5196 18 5181 5187 9 5181 5223 4 5175 5181 6 5253 5256 1 5253 5259 2 5250 7830 43 5241 5250 34 5235 5241 9 5235 5253 4 5229 5235 6 5325 5328 1 5325 5331 2 5304 5307 36 5304 5316 36 5298 5304 36 5289 5298 37 5280 5289 9 5271 5280 9 5265 5271 9 5265 5325 4 5259 5265 6 5367 5370 1 5367 5373 2 5343 5349 9 5343 5361 8 5337 5343 9 5337 5367 4 5331 5337 6 5418 5421 1 5418 5424 2 5403 5406 19 5394 5403 19 5385 5394 9 5379 5385 9 5379 5418 4 5373 5379 6 5484 5487 1 5484 5490 2 5463 5472 33 5454 5463 9 5445 5454 9 5436 5445 9 5430 5436 9 5430 5484 4 5424 5430 6 5526 5529 1 5526 5532 2 5511 5514 1 5511 5517 2 5502 5511 4 5496 5502 9 5496 5526 4 5490 5496 6 5574 5577 1 5574 5580 2 5544 5550 9 5544 5562 9 5538 5544 9 5538 5574 4 5532 5538 6 5631 5634 1 5631 5637 2 5601 5607 9 5601 5619 9 5592 5601 9 5586 5592 9 5586 5631 4 5580 5586 6 5673 5676 1 5673 5679 2 5658 5661 1 5658 5664 2 5649 5658 4 5643 5649 9 5643 5673 4 5637 5643 6 5724 5727 1 5724 5730 2 5715 5718 39 5715 7833 40 5709 5715 41 5703 5709 14 5700 5703 15 5700 5718 42 5691 5700 18 5685 5691 9 5685 5724 4 5679 5685 6 5775 5778 1 5775 5781 2 5760 5763 19 5751 5760 19 5742 5751 9 5736 5742 9 5736 5775 4 5730 5736 6 5817 5820 1 5817 5823 2 5793 5799 9 5793 5811 8 5787 5793 9 5787 5817 4 5781 5787 6 5871 5874 1 5871 5877 2 5859 5865 12 5853 5859 14 5847 5853 14 5844 5847 15 5844 5865 16 5835 5844 18 5829 5835 9 5829 5871 4 5823 5829 6 5901 5904 1 5901 5907 2 5898 7833 43 5889 5898 34 5883 5889 9 5883 5901 4 5877 5883 6 5952 5955 1 5952 5958 2 5937 5940 1 5937 5943 2 5928 5937 4 5919 5928 9 5913 5919 9 5913 5952 4 5907 5913 6 5982 5985 1 5982 5988 2 5964 5970 9 5964 5982 4 5958 5964 6 6003 6006 1 6003 6009 2 5994 6003 4 5988 5994 6 6069 6072 1 6069 6075 2 6048 6057 33 6039 6048 9 6030 6039 9 6021 6030 9 6015 6021 9 6015 6069 4 6009 6015 6 6099 6102 1 6099 6105 2 6081 6087 9 6081 6099 4 6075 6081 6 6129 6132 1 6129 6135 2 6126 7833 43 6117 6126 34 6111 6117 9 6111 6129 4 6105 6111 6 6180 6183 1 6180 6186 2 6165 6168 1 6165 6171 2 6156 6165 4 6147 6156 9 6141 6147 9 6141 6180 4 6135 6141 6 6228 6231 1 6228 6234 2 6198 6204 9 6198 6216 9 6192 6198 9 6192 6228 4 6186 6192 6 6258 6261 1 6258 6264 2 6240 6246 9 6240 6258 4 6234 6240 6 6312 6315 1 6312 6318 2 6300 6306 12 6294 6300 14 6288 6294 14 6285 6288 15 6285 6306 16 6276 6285 18 6270 6276 9 6270 6312 4 6264 6270 6 6342 6345 1 6342 6348 2 6339 7833 43 6330 6339 34 6324 6330 9 6324 6342 4 6318 6324 6 6372 6375 1 6372 6378 2 6354 6360 9 6354 6372 4 6348 6354 6 6405 6408 1 6405 6411 2 6390 6399 8 6384 6390 9 6384 6405 4 6378 6384 6 6438 6441 1 6438 6444 2 6423 6432 8 6417 6423 9 6417 6438 4 6411 6417 6 6510 6513 1 6510 6516 2 6489 6492 36 6489 6501 36 6483 6489 36 6474 6483 37 6465 6474 9 6456 6465 9 6450 6456 9 6450 6510 4 6444 6450 6 6561 6564 1 6561 6567 2 6546 6549 1 6546 6552 2 6537 6546 4 6528 6537 9 6522 6528 9 6522 6561 4 6516 6522 6 6618 6621 1 6618 6624 2 6597 6606 9 6579 6585 9 6579 6597 9 6573 6579 9 6573 6618 4 6567 6573 6 6675 6678 1 6675 6681 2 6654 6663 9 6636 6642 9 6636 6654 9 6630 6636 9 6630 6675 4 6624 6630 6 6708 6711 1 6708 6714 2 6693 6702 8 6687 6693 9 6687 6708 4 6681 6687 6 6759 6762 1 6759 6765 2 6750 6753 39 6750 7836 40 6744 6750 41 6738 6744 14 6735 6738 15 6735 6753 42 6726 6735 18 6720 6726 9 6720 6759 4 6714 6720 6 6831 6834 1 6831 6837 2 6822 6828 24 6816 6822 22 6810 6816 22 6804 6810 22 6801 6804 25 6801 6828 26 6795 6801 27 6789 6795 12 6786 6789 28 6786 6828 29 6777 6786 30 6771 6777 9 6771 6831 4 6765 6771 6 6897 6900 1 6897 6903 2 6876 6885 33 6867 6876 9 6858 6867 9 6849 6858 9 6843 6849 9 6843 6897 4 6837 6843 6 6939 6942 1 6939 6945 2 6924 6927 1 6924 6930 2 6915 6924 4 6909 6915 9 6909 6939 4 6903 6909 6 6969 6972 1 6969 6975 2 6966 7836 43 6957 6966 34 6951 6957 9 6951 6969 4 6945 6951 6 7011 7014 1 7011 7017 2 6987 6993 9 6987 7005 8 6981 6987 9 6981 7011 4 6975 6981 6 7083 7086 1 7083 7089 2 7062 7065 36 7062 7074 36 7056 7062 36 7047 7056 37 7038 7047 9 7029 7038 9 7023 7029 9 7023 7083 4 7017 7023 6 7137 7140 1 7137 7143 2 7125 7131 12 7119 7125 14 7113 7119 14 7110 7113 15 7110 7131 16 7101 7110 18 7095 7101 9 7095 7137 4 7089 7095 6 7173 7176 1 7173 7179 2 7164 7167 20 7164 7170 20 7155 7164 4 7149 7155 9 7149 7173 4 7143 7149 6 7203 7206 1 7203 7209 2 7200 7836 43 7191 7200 34 7185 7191 9 7185 7203 4 7179 7185 6 7245 7248 1 7245 7251 2 7239 7245 4 7230 7239 9 7221 7230 9 7212 7221 9 7209 7212 6 7209 7239 6 7293 7296 1 7293 7299 2 7263 7269 9 7263 7281 9 7257 7263 9 7257 7293 4 7251 7257 6 7323 7326 1 7323 7329 2 7320 7836 43 7311 7320 34 7305 7311 9 7305 7323 4 7299 7305 6 7380 7383 1 7380 7386 2 7350 7356 9 7350 7368 9 7341 7350 9 7335 7341 9 7335 7380 4 7329 7335 6 7422 7425 1 7422 7428 2 7416 7422 4 7407 7416 9 7398 7407 9 7389 7398 9 7386 7389 6 7386 7416 6 7479 7482 1 7479 7485 2 7449 7455 9 7449 7467 9 7440 7449 9 7434 7440 9 7434 7479 4 7428 7434 6 7545 7548 1 7545 7551 2 7524 7533 33 7515 7524 9 7506 7515 9 7497 7506 9 7491 7497 9 7491 7545 4 7485 7491 6 7587 7590 1 7587 7593 2 7572 7575 1 7572 7578 2 7563 7572 4 7557 7563 9 7557 7587 4 7551 7557 6 7617 7620 1 7617 7623 2 7599 7605 9 7599 7617 4 7593 7599 6 7650 7653 1 7650 7656 2 7635 7644 8 7629 7635 9 7629 7650 4 7623 7629 6 7686 7689 1 7686 7692 2 7677 7680 20 7677 7683 20 7668 7677 4 7662 7668 9 7662 7686 4 7656 7662 6 7752 7755 1 7752 7758 2 7731 7740 33 7722 7731 9 7713 7722 9 7704 7713 9 7698 7704 9 7698 7752 4 7692 7698 6 7824 7827 1 7803 7806 36 7803 7815 36 7797 7803 36 7788 7797 37 7779 7788 9 7770 7779 9 7764 7770 9 7764 7824 4 7758 7764 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 15 21 24 2 12 6 15 4 9 6 12 5 9 6 15 4 3 0 6 8 0 6 9 9 0 6 12 9 48 54 57 2 39 33 42 11 36 33 39 5 36 33 42 11 33 42 45 13 30 27 33 14 30 27 48 4 27 33 36 14 27 33 39 14 24 21 27 8 21 27 30 9 102 108 111 2 93 90 96 17 90 96 99 18 87 84 90 19 84 90 93 20 81 78 84 20 78 84 87 19 75 78 81 24 75 96 99 27 72 66 75 28 69 66 72 29 69 66 75 28 63 60 66 14 63 60 102 4 60 66 69 32 60 66 72 32 57 54 60 8 54 60 63 9 153 159 162 2 147 141 150 5 144 141 147 5 144 141 150 5 138 141 144 34 138 141 147 34 138 141 150 34 135 129 138 34 132 129 135 5 132 129 138 34 126 120 129 32 123 120 126 29 123 120 129 32 120 129 132 14 120 129 135 14 117 114 120 14 117 114 153 4 114 120 123 32 114 120 126 32 111 108 114 8 108 114 117 9 198 204 207 2 186 180 189 39 183 180 186 29 183 180 189 39 177 171 180 32 174 171 177 29 174 171 180 32 171 180 183 32 171 180 186 32 168 165 171 14 168 165 198 4 165 171 174 32 165 171 177 32 162 159 165 8 159 165 168 9 231 225 234 39 228 225 231 29 228 225 234 39 222 216 225 32 219 216 222 29 219 216 225 32 216 225 228 32 216 225 231 32 213 210 216 14 213 210 243 4 210 216 219 32 210 216 222 32 207 204 210 8 204 210 213 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32 2145 2151 2157 32 2145 2151 2160 32 2145 2163 2166 32 2145 2163 2169 32 2145 2163 2172 32 2142 2136 2145 32 2139 2136 2142 29 2139 2136 2145 32 2136 2145 2148 32 2133 2130 2136 14 2133 2130 2175 4 2130 2136 2139 32 2130 2136 2142 32 2127 2124 2130 8 2124 2130 2133 9 2199 2193 2202 11 2196 2193 2199 5 2196 2193 2202 11 2193 2202 2205 13 2190 2187 2193 14 2190 2187 2208 4 2187 2193 2196 14 2187 2193 2199 14 2184 2181 2187 8 2181 2187 2190 9 2250 2256 2259 2 2247 2244 2250 4 2241 2235 2244 32 2238 2235 2241 29 2238 2235 2244 32 2235 2244 2247 14 2232 2226 2235 32 2229 2226 2232 29 2229 2226 2235 32 2226 2235 2238 32 2226 2235 2241 32 2223 2217 2226 14 2220 2217 2223 5 2220 2217 2226 14 2217 2226 2229 32 2217 2226 2232 32 2214 2217 2220 9 2214 2217 2223 9 2214 2244 2247 9 2286 2292 2295 2 2274 2268 2277 39 2271 2268 2274 29 2271 2268 2277 39 2265 2262 2268 14 2265 2262 2286 4 2262 2268 2271 32 2262 2268 2274 32 2259 2256 2262 8 2256 2262 2265 9 2322 2328 2331 2 2310 2304 2313 39 2307 2304 2310 29 2307 2304 2313 39 2301 2298 2304 14 2301 2298 2322 4 2298 2304 2307 32 2298 2304 2310 32 2295 2292 2298 8 2292 2298 2301 9 2379 2385 2388 2 2373 2367 2376 29 2370 2367 2373 29 2370 2367 2376 29 2364 2358 2367 32 2361 2358 2364 29 2361 2358 2367 32 2358 2367 2370 32 2358 2367 2373 32 2358 2367 2376 32 2352 2346 2355 29 2349 2346 2352 29 2349 2346 2355 29 2343 2340 2346 32 2343 2340 2358 32 2340 2346 2349 32 2340 2346 2352 32 2340 2346 2355 32 2340 2358 2361 32 2340 2358 2364 32 2337 2334 2340 14 2337 2334 2379 4 2334 2340 2343 32 2331 2328 2334 8 2328 2334 2337 9 2424 2430 2433 2 2412 2406 2415 39 2409 2406 2412 29 2409 2406 2415 39 2403 2397 2406 32 2400 2397 2403 29 2400 2397 2406 32 2397 2406 2409 32 2397 2406 2412 32 2394 2391 2397 14 2394 2391 2424 4 2391 2397 2400 32 2391 2397 2403 32 2388 2385 2391 8 2385 2391 2394 9 2475 2481 2484 2 2469 2466 2472 42 2460 2466 2469 2 2460 2466 2472 2 2457 2451 2460 39 2454 2451 2457 29 2454 2451 2460 39 2448 2442 2451 32 2445 2442 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14 2628 2625 2643 11 2625 2631 2634 32 2625 2631 2637 32 2625 2631 2640 32 2625 2643 2646 13 2622 2619 2625 14 2622 2619 2649 4 2619 2625 2628 14 2616 2613 2619 8 2613 2619 2622 9 2694 2700 2703 2 2682 2676 2685 39 2679 2676 2682 29 2679 2676 2685 39 2673 2667 2676 32 2670 2667 2673 29 2670 2667 2676 32 2667 2676 2679 32 2667 2676 2682 32 2664 2661 2667 14 2664 2661 2694 4 2661 2667 2670 32 2661 2667 2673 32 2658 2655 2661 8 2655 2661 2664 9 2718 2712 2721 39 2715 2712 2718 29 2715 2712 2721 39 2709 2706 2712 14 2709 2706 2730 4 2706 2712 2715 32 2706 2712 2718 32 2703 2700 2706 8 2700 2706 2709 9 2772 2778 2781 2 2769 2766 2772 4 2763 2757 2766 32 2760 2757 2763 29 2760 2757 2766 32 2757 2766 2769 14 2754 2748 2757 32 2751 2748 2754 29 2751 2748 2757 32 2748 2757 2760 32 2748 2757 2763 32 2745 2739 2748 14 2742 2739 2745 5 2742 2739 2748 14 2739 2748 2751 32 2739 2748 2754 32 2736 2739 2742 9 2736 2739 2745 9 2736 2766 2769 9 2790 2784 2793 4 2787 2784 2790 5 2787 2784 2793 4 2781 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7506 7512 32 7494 7491 7497 14 7494 7491 7545 4 7491 7497 7500 32 7491 7497 7503 32 7488 7485 7491 8 7485 7491 7494 9 7587 7593 7596 2 7581 7578 7584 42 7572 7578 7581 2 7572 7578 7584 2 7569 7563 7572 39 7566 7563 7569 29 7566 7563 7572 39 7560 7557 7563 14 7560 7557 7587 4 7557 7563 7566 32 7557 7563 7569 32 7554 7551 7557 8 7551 7557 7560 9 7617 7623 7626 2 7611 7605 7614 29 7608 7605 7611 29 7608 7605 7614 29 7602 7599 7605 14 7602 7599 7617 4 7599 7605 7608 32 7599 7605 7611 32 7599 7605 7614 32 7596 7593 7599 8 7593 7599 7602 9 7650 7656 7659 2 7641 7635 7644 11 7638 7635 7641 5 7638 7635 7644 11 7635 7644 7647 13 7632 7629 7635 14 7632 7629 7650 4 7629 7635 7638 14 7629 7635 7641 14 7626 7623 7629 8 7623 7629 7632 9 7686 7692 7695 2 7674 7668 7677 39 7671 7668 7674 29 7671 7668 7677 39 7665 7662 7668 14 7665 7662 7686 4 7662 7668 7671 32 7662 7668 7674 32 7659 7656 7662 8 7656 7662 7665 9 7752 7758 7761 2 7746 7740 7749 67 7743 7740 7746 67 7743 7740 7749 67 7737 7731 7740 68 7734 7731 7737 69 7734 7731 7740 68 7731 7740 7743 70 7731 7740 7746 70 7731 7740 7749 70 7728 7722 7731 32 7725 7722 7728 29 7725 7722 7731 32 7722 7731 7734 71 7722 7731 7737 71 7719 7713 7722 32 7716 7713 7719 29 7716 7713 7722 32 7713 7722 7725 32 7713 7722 7728 32 7710 7704 7713 32 7707 7704 7710 29 7707 7704 7713 32 7704 7713 7716 32 7704 7713 7719 32 7701 7698 7704 14 7701 7698 7752 4 7698 7704 7707 32 7698 7704 7710 32 7695 7692 7698 8 7692 7698 7701 9 7818 7815 7821 75 7809 7806 7812 75 7803 7806 7809 77 7803 7806 7812 77 7803 7815 7818 77 7803 7815 7821 77 7800 7797 7803 77 7794 7788 7797 78 7791 7788 7794 5 7791 7788 7797 78 7788 7797 7800 79 7785 7779 7788 32 7782 7779 7785 29 7782 7779 7788 32 7779 7788 7791 14 7779 7788 7794 14 7776 7770 7779 32 7773 7770 7776 29 7773 7770 7779 32 7770 7779 7782 32 7770 7779 7785 32 7767 7764 7770 14 7767 7764 7824 4 7764 7770 7773 32 7764 7770 7776 32 7761 7758 7764 8 7758 7764 7767 9 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 18 15 21 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849 7 804 810 816 16 804 810 843 10 888 885 891 1 885 891 897 3 867 861 879 15 861 855 885 12 855 861 867 37 855 861 879 15 855 885 888 6 855 885 891 7 849 855 861 16 849 855 885 10 948 945 951 1 945 951 957 3 927 933 939 44 921 927 933 44 915 912 939 44 915 921 927 44 912 915 921 44 912 939 933 44 903 897 945 12 903 912 915 46 903 912 939 46 897 903 912 47 897 945 948 6 897 945 951 7 891 897 903 16 891 897 945 10 981 978 984 1 978 984 990 3 963 957 978 12 957 963 972 15 957 978 981 6 957 978 984 7 951 957 963 16 951 957 978 10 1017 1014 1020 1 1014 1020 1026 3 1008 1005 1011 38 996 990 1014 12 996 1005 1008 40 996 1005 1011 40 990 996 1005 12 990 1014 1017 6 990 1014 1020 7 984 990 996 16 984 990 1014 10 1074 1071 1077 1 1071 1077 1083 3 1047 1041 1059 37 1032 1026 1071 12 1032 1041 1047 37 1032 1041 1059 37 1026 1032 1041 37 1026 1071 1074 6 1026 1071 1077 7 1020 1026 1032 16 1020 1026 1071 10 1146 1143 1149 1 1143 1149 1155 3 1128 1134 1140 49 1122 1128 1134 44 1116 1113 1140 50 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1365 12 1341 1350 1359 37 1332 1329 1359 41 1332 1341 1350 37 1329 1332 1341 16 1329 1359 1350 16 1329 1359 1365 10 1413 1410 1416 1 1410 1416 1422 3 1404 1401 1407 38 1392 1401 1404 40 1392 1401 1407 40 1383 1377 1410 12 1383 1392 1401 12 1377 1383 1392 37 1377 1410 1413 6 1377 1410 1416 7 1371 1377 1383 16 1371 1377 1410 10 1455 1452 1458 1 1452 1458 1464 3 1440 1437 1443 1 1428 1422 1452 12 1428 1437 1440 6 1428 1437 1443 7 1422 1428 1437 12 1422 1452 1455 6 1422 1452 1458 7 1416 1422 1428 16 1416 1422 1452 10 1497 1494 1500 1 1494 1500 1506 3 1482 1479 1485 1 1470 1464 1494 12 1470 1479 1482 6 1470 1479 1485 7 1464 1470 1479 12 1464 1494 1497 6 1464 1494 1500 7 1458 1464 1470 16 1458 1464 1494 10 1545 1542 1548 1 1542 1548 1554 3 1518 1512 1530 37 1512 1506 1542 12 1506 1512 1518 37 1506 1512 1530 37 1506 1542 1545 6 1506 1542 1548 7 1500 1506 1512 16 1500 1506 1542 10 1602 1599 1605 1 1599 1605 1611 3 1575 1569 1587 37 1560 1554 1599 12 1560 1569 1575 37 1560 1569 1587 37 1554 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2190 4 2184 2181 2187 2193 4 2184 2181 2187 2208 4 2181 2187 2193 2196 16 2181 2187 2193 2199 16 2253 2250 2256 2259 1 2253 2250 -2256 2259 2 2250 2256 2262 2265 4 2247 2244 2250 2253 11 2247 2244 -2250 2253 4 2247 2244 -2250 2253 12 2247 2244 2250 2256 4 2244 2250 2256 2259 3 2241 2235 2244 2247 16 2241 2235 2244 2250 16 2238 2235 2244 2247 16 2238 2235 2244 2250 16 2232 2226 2235 2238 28 2232 2226 2235 2241 28 2232 2226 2235 2244 22 2229 2226 2235 2238 28 2229 2226 2235 2241 28 2229 2226 2235 2244 22 2226 2235 2244 2247 16 2223 2217 2214 2244 4 2223 2217 2226 2229 16 2223 2217 2226 2232 16 2223 2217 2226 2235 16 2220 2217 2214 2244 4 2220 2217 2226 2229 16 2220 2217 2226 2232 16 2220 2217 2226 2235 16 2217 2214 2244 2247 4 2217 2226 2235 2238 22 2217 2226 2235 2241 22 2214 2217 2226 2229 16 2214 2217 2226 2232 16 2214 2244 2235 2238 16 2214 2244 2235 2241 16 2289 2286 2292 2295 1 2289 2286 -2292 2295 2 2286 2292 2298 2301 4 2274 2268 2262 2286 16 2274 2268 2277 2280 4 2274 2268 2277 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2607 2610 11 2562 2559 -2607 2610 4 2562 2559 -2607 2610 12 2562 2559 2607 2613 4 2559 2607 2613 2616 3 2556 2553 2559 2562 4 2556 2553 2559 2565 4 2556 2553 2559 2607 4 2553 2559 2565 2568 16 2553 2559 2565 2571 16 2652 2649 2655 2658 1 2652 2649 -2655 2658 2 2649 2655 2661 2664 4 2640 2631 2625 2643 20 2640 2631 -2625 2643 21 2637 2631 2625 2643 20 2637 2631 -2625 2643 21 2634 2631 2625 2643 20 2634 2631 -2625 2643 21 2631 2625 2643 2646 20 2631 2625 -2643 2646 22 2628 2625 2619 2649 16 2628 2625 2631 2634 16 2628 2625 2631 2637 16 2628 2625 2631 2640 16 2628 2625 2643 2646 17 2622 2619 2625 2628 16 2622 2619 2625 2631 16 2622 2619 2625 2643 20 2622 2619 -2625 2643 21 2622 2619 2649 2652 11 2622 2619 -2649 2652 4 2622 2619 -2649 2652 12 2622 2619 2649 2655 4 2619 2625 2631 2634 22 2619 2625 2631 2637 22 2619 2625 2631 2640 22 2619 2625 2643 2646 20 2619 2625 -2643 2646 22 2619 2649 2655 2658 3 2616 2613 2619 2622 4 2616 2613 2619 2625 4 2616 2613 2619 2649 4 2613 2619 2625 2628 16 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2799 2829 2820 2823 16 2799 2829 2820 2826 16 2874 2871 2877 2880 1 2874 2871 -2877 2880 2 2871 2877 2883 2886 4 2871 2877 2883 2889 4 2859 2853 2847 2871 16 2859 2853 2862 2865 4 2859 2853 2862 2868 4 2856 2853 2847 2871 16 2856 2853 2862 2865 4 2856 2853 2862 2868 4 2850 2847 2853 2856 16 2850 2847 2853 2859 16 2850 2847 2853 2862 16 2850 2847 2871 2874 11 2850 2847 -2871 2874 4 2850 2847 -2871 2874 12 2850 2847 2871 2877 4 2847 2871 2877 2880 3 2844 2841 2847 2850 4 2844 2841 2847 2853 4 2844 2841 2847 2871 4 2841 2847 2853 2856 16 2841 2847 2853 2859 16 2895 2892 2898 2901 1 2895 2892 -2898 2901 2 2892 2898 2904 2907 4 2889 2883 2892 2895 11 2889 2883 -2892 2895 4 2889 2883 -2892 2895 12 2889 2883 2892 2898 4 2886 2883 2892 2895 11 2886 2883 -2892 2895 4 2886 2883 -2892 2895 12 2886 2883 2892 2898 4 2883 2892 2898 2901 3 2880 2877 2883 2886 4 2880 2877 2883 2889 4 2880 2877 2883 2892 4 2928 2925 2931 2934 1 2928 2925 -2931 2934 2 2925 2931 2937 2940 4 2916 2910 2904 2925 16 2916 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2994 2991 2997 3000 32 2994 2991 2997 3003 32 2991 2997 3003 3006 32 2988 2985 2982 3009 32 2988 2985 2991 2994 32 2988 2985 2991 2997 32 2985 2982 3009 3012 32 2985 2991 2997 3000 32 2982 2985 2991 2994 32 2982 3009 3003 3006 32 2979 2973 2967 3015 16 2979 2973 2982 2985 4 2979 2973 2982 3009 4 2976 2973 2967 3015 16 2976 2973 2982 2985 4 2976 2973 2982 3009 4 2973 2982 2985 2988 32 2973 2982 3009 3012 32 2970 2967 2973 2976 16 2970 2967 2973 2979 16 2970 2967 2973 2982 16 2970 2967 3015 3018 11 2970 2967 -3015 3018 4 2970 2967 -3015 3018 12 2970 2967 3015 3021 4 2967 3015 3021 3024 3 2964 2961 2967 2970 4 2964 2961 2967 2973 4 2964 2961 2967 3015 4 2961 2967 2973 2976 16 2961 2967 2973 2979 16 3060 3057 3063 3066 1 3060 3057 -3063 3066 2 3057 3063 3069 3072 4 3057 3063 3069 3075 4 3045 3042 3048 3051 1 3045 3042 -3048 3051 2 3045 3042 3048 3054 1 3045 3042 -3048 3054 2 3039 3033 3027 3057 16 3039 3033 3042 3045 11 3039 3033 -3042 3045 4 3039 3033 -3042 3045 12 3039 3033 3042 3048 4 3036 3033 3027 3057 16 3036 3033 3042 3045 11 3036 3033 -3042 3045 4 3036 3033 -3042 3045 12 3036 3033 3042 3048 4 3033 3042 3048 3051 3 3033 3042 3048 3054 3 3030 3027 3033 3036 16 3030 3027 3033 3039 16 3030 3027 3033 3042 16 3030 3027 3057 3060 11 3030 3027 -3057 3060 4 3030 3027 -3057 3060 12 3030 3027 3057 3063 4 3027 3057 3063 3066 3 3024 3021 3027 3030 4 3024 3021 3027 3033 4 3024 3021 3027 3057 4 3021 3027 3033 3036 16 3021 3027 3033 3039 16 3081 3078 3084 3087 1 3081 3078 -3084 3087 2 3078 3084 3090 3093 4 3075 3069 3078 3081 11 3075 3069 -3078 3081 4 3075 3069 -3078 3081 12 3075 3069 3078 3084 4 3072 3069 3078 3081 11 3072 3069 -3078 3081 4 3072 3069 -3078 3081 12 3072 3069 3078 3084 4 3069 3078 3084 3087 3 3066 3063 3069 3072 4 3066 3063 3069 3075 4 3066 3063 3069 3078 4 3123 3120 3126 3129 1 3123 3120 -3126 3129 2 3120 3126 3132 3135 4 3111 3102 3096 3114 20 3111 3102 -3096 3114 21 3108 3102 3096 3114 20 3108 3102 -3096 3114 21 3105 3102 3096 3114 20 3105 3102 -3096 3114 21 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3144 16 3126 3132 3138 3147 16 3195 3192 3198 3201 1 3195 3192 -3198 3201 2 3192 3198 3204 3207 4 3192 3198 3204 3210 4 3183 3174 3168 3186 20 3183 3174 -3168 3186 21 3180 3174 3168 3186 20 3180 3174 -3168 3186 21 3177 3174 3168 3186 20 3177 3174 -3168 3186 21 3174 3168 3186 3189 20 3174 3168 -3186 3189 22 3171 3168 3162 3192 16 3171 3168 3174 3177 16 3171 3168 3174 3180 16 3171 3168 3174 3183 16 3171 3168 3186 3189 17 3165 3162 3168 3171 16 3165 3162 3168 3174 16 3165 3162 3168 3186 20 3165 3162 -3168 3186 21 3165 3162 3192 3195 11 3165 3162 -3192 3195 4 3165 3162 -3192 3195 12 3165 3162 3192 3198 4 3162 3168 3174 3177 22 3162 3168 3174 3180 22 3162 3168 3174 3183 22 3162 3168 3186 3189 20 3162 3168 -3186 3189 22 3162 3192 3198 3201 3 3159 3156 3162 3165 4 3159 3156 3162 3168 4 3159 3156 3162 3192 4 3156 3162 3168 3171 16 3213 3219 3222 3225 4 3213 3219 3222 3228 4 3213 3219 3249 3252 4 3210 3204 3213 3216 11 3210 3204 -3213 3216 4 3210 3204 -3213 3216 12 3210 3204 3213 3219 4 3207 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2527 2528 2529 2530 2531 2532 2524 2525 2526 2527 2530 2525 2526 2527 2530 2526 2527 2528 2529 2530 2527 2528 2529 2528 2529 2529 0 2531 2532 2533 2534 2535 2536 2540 2532 2533 2534 2533 2534 2535 2536 2537 2538 2539 2540 2541 2542 2534 2535 2536 2540 2535 2536 2537 2538 2539 2540 2541 2542 2543 2544 2536 2537 2538 2539 2540 2541 2542 2537 2538 2539 2540 2541 2542 2538 2539 2540 2539 2540 2540 2541 2542 2543 2544 2545 2546 2551 2542 2543 2544 2543 2544 2545 2546 2547 2548 2549 2551 2552 2553 2544 2545 2546 2551 2545 2546 2547 2548 2549 2550 2551 2552 2553 2554 2555 2546 2547 2548 2549 2551 2552 2553 2547 2548 2549 2550 2551 2552 2553 2548 2549 2550 2551 2549 2550 2551 2550 2551 0 2552 2553 2554 2555 2556 2557 2563 2553 2554 2555 2554 2555 2556 2557 2558 2559 2560 2563 2564 2565 2555 2556 2557 2563 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2557 2558 2559 2560 2563 2564 2565 2558 2559 2560 2561 2562 2563 2564 2565 2559 2560 2561 2562 2563 2560 2561 2562 2563 2561 2562 2563 2562 0 2564 2565 2566 2567 2568 2569 2585 2565 2566 2567 2566 2567 2568 2569 2570 2571 2572 2585 2586 2587 2567 2568 2569 2585 2568 2569 2570 2571 2572 2573 2574 2575 2585 2586 2587 2588 2589 2569 2570 2571 2572 2585 2586 2587 2570 2571 2572 2573 2574 2575 2576 2577 2578 2585 2586 2587 2571 2572 2573 2574 2575 2585 2572 2573 2574 2575 2585 2573 2574 2575 2576 2577 2578 2579 2580 2581 2585 2574 2575 2576 2577 2578 2575 2576 2577 2578 2576 2577 2578 2579 2580 2581 2582 2583 2584 2577 2578 2579 2580 2581 2578 2579 2580 2581 2579 2580 2581 2582 2583 2584 2580 2581 2582 2583 2584 2581 2582 2583 2584 2582 2583 2584 2583 2584 2584 0 2586 2587 2588 2589 2590 2591 2609 2587 2588 2589 2588 2589 2590 2591 2592 2593 2594 2609 2610 2589 2590 2591 2609 2590 2591 2592 2593 2594 2595 2596 2597 2609 2610 2591 2592 2593 2594 2609 2610 2592 2593 2594 2595 2596 2597 2598 2599 2600 2609 2610 2593 2594 2595 2596 2597 2609 2594 2595 2596 2597 2609 2595 2596 2597 2598 2599 2600 2601 2602 2609 2596 2597 2598 2599 2600 2597 2598 2599 2600 2598 2599 2600 2601 2602 2603 2606 2599 2600 2601 2602 2600 2601 2602 2601 2602 2603 2604 2605 2606 2607 2608 2602 2603 2606 2603 2604 2605 2606 2607 2608 2604 2605 2606 2607 2608 2605 2606 2606 2607 2608 2608 0 2610 0 0 0 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) N H CT H1 H1 C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC HC CC NA H CR H5 NA H CW H4 C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC HC C O2 O2 C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC C O N H H C O N H CT H1 CT HC HC C O N H H C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT H1 H1 OH HO C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT H1 H1 OH HO C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT HC HC C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB C O N H CT H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC C O2 O2 C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 H1 C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT HC HC C O2 O2 C O N H CT H1 H1 C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT H1 H1 SH C O N H CT H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CT H1 CT HC HC C O N H H C O N H CT H1 H1 C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC HC C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 H1 C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC C O2 O2 C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CC NA H CR H5 NB CV H4 C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC CC NA H CR H5 NA H CW H4 C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT H1 H1 SH C O N H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC C O N H H C O N H CT H1 H1 C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC HC C O N H CT H1 CT H1 H1 SH C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT HC HC CC NA H CR H5 NA H CW H4 C O N H CT H1 CT H1 H1 SH C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC C O N H H C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC C O N H H C O N H CT H1 CT HC HC CC NA H CR H5 NB CV H4 C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC CC NA H CR H5 NA H CW H4 C O N H CT H1 CT H1 H1 SH C O N H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT HC HC HC C O N H CT H1 H1 C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC HC C O N H CT H1 CT H1 H1 SH C O N H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC CC NA H CR H5 NA H CW H4 C O N H CT H1 CT H1 H1 SH C O N H CT H1 CT HC HC HC C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC HC CC NA H CR H5 NB CV H4 C O N H CT H1 CT HC HC C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC C O N H H C O N H CT H1 CT H1 H1 SH C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC CC NA H CR H5 NA H CW H4 C O N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT H1 H1 SH C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT H1 H1 SH C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC C O N H H C O N H CT H1 CT HC HC HC C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O ZN ZN ZN %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 B S E S E B E B E M E M E M E 3 E E 3 E E S 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E 3 E E B E E M E M 3 E E 3 E E B E E M E M E M E M E 3 E E 3 E E B E B E E M E M E M E 3 E E S 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 E M E 3 E E S E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E B E 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 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 3 E E B E B E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E 3 E E E S E M E M E M E 3 E E B B E B E B E S E S E M E M E M E 3 E E 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 3 E E E 3 E E E M E M E M E 3 E E B B E B E S B E B E B E S E E M E M E M E 3 E E 3 E E 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 3 E E E 3 E E E M E M 3 E E 3 E E B E E M E M E M E M E 3 E E 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 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 S E M E M 3 E E 3 E E B E E M E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M 3 E E 3 E E B E E M E M E M E M E 3 E E S E M E M E M E 3 E E 3 E E B E B E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E S 3 E E E M E M E M E 3 E E 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 3 E E E 3 E E E M E M E M E 3 E E 3 E E S 3 E E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E S E M E M 3 E E 3 E E B E E M E M E M E M E 3 E E B E E M E M E M E 3 E E B E E M E M E M E 3 E 3 E E E 3 E E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E 3 E E B 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 3 E E E S E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E B E E M E M 3 E E 3 E E B E E M E M E M E M E E M E M 3 E E 3 E E B E E M E M E M E M E 3 E E B E E M E M E M E E M E M E M E 3 E E S E M E M E M E 3 E E E M E M E M E 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 E M E M E M E 3 E 3 E E 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 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 S 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 3 E E 3 E E B E E M E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E E 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 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 B E E M E M E M E 3 E E 3 E E B E B E E M E M E M E 3 E E 3 E E 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 3 E E E 3 E E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E B S E S E S B E M E M E M E 3 E E E M E M E M E 3 E E B S E S E B E B 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 3 E E B E B E E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E 3 E E B 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 B E E M E M E M E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E S E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M 3 E E 3 E E B E E M E M E M E M E 3 E E B S E S E B E B 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 B E B B E E B E E M E M E M E 3 E 3 E E E S E M E M E M E 3 E E 3 E E S 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E 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 E 3 E 3 E E E 3 E E E M E M E M E 3 E E B E B E E M E M E M E 3 E E B S E S E S B 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 S E M E M E M E 3 E E B S E S E B E B E M E M E M E 3 E E E M E M E M E 3 E E 3 E E B E B E E M E M E M E 3 E E E M E M E M E E M E M E M E 3 E E 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 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 E E M E M E M E 3 E E B S E S E B E B E M E M E M E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E S E M E M E M E 3 E E S E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E E 3 E E B E B E E M E M E M E 3 E 3 E E E 3 E E 3 E E E M E M E M E 3 E 3 E E E 3 E E 3 E E E M E M E M E 3 E E S E M E M E M E 3 E E B S E S E S B E M E M E M E 3 E E B B E B E S B E B E B E S E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E 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