NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
601786 | 5hpd | 30004 | cing | 1-original | 6 | unknown | unknown |
# Restraints file 2: prmtop %VERSION VERSION_STAMP = V0001.000 DATE = 11/21/13 14:20:58 %FLAG TITLE %FORMAT(20a4) %FLAG POINTERS %FORMAT(10I8) 2431 15 1200 1267 2766 1731 5298 4439 0 0 13617 161 1267 1731 4439 46 100 46 30 0 0 0 0 0 0 0 0 0 24 0 0 %FLAG ATOM_NAME %FORMAT(20a4) 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 HG2 HG3 CD OE1 NE2 HE21HE22 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 CG 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 HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11 HH12NH2 HH21HH22C O N H CA HA CB HB2 HB3 SG HG 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 NE2 HE21HE22C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22 HD23C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23C 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 SG HG C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C 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 HB2 HB3 CG OD1 ND2 HD21HD22 C 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 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 HD11HD12HD13 CD2 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 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 CE HE2 HE3 NZ HZ1 HZ2 HZ3 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 HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21 HH22C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB2 HB3 CG ND1 HD1 CE1 HE1 NE2 CD2 HD2 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 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA2 HA3 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 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 HB CG2 HG21HG22HG23 OG1 HG1 C O N H CA HA CB HB2 HB3 CG OD1 ND2 HD21HD22C O N H CA HA2 HA3 C O N H CA HA2 HA3 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 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 HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11 HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 SG HG C O N H CA HA CB HB2 HB3 SG HG 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 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 HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 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 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 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 CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1 CZ HZ CE2 HE2 CD2 HD2 C O N H CA HA CB HB3 HB2 SG C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG OD1 ND2 HD21HD22C O N 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 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 HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C O N H CA HA CB HB2 HB3 CG 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 HA2 HA3 C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA2 HA3 C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA2 HA3 C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 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 HE21 HE22C 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 HG11HG12 HG13CG2 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 HG21 HG22HG23OG1 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 HD11 HD12HD13CD2 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 HD21HD22HD23C 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 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 HD21 HD22HD23C 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 HD11 HD12HD13CD2 HD21HD22HD23C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA HA CB HB2 HB3 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 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 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 HD11 HD12HD13C 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 HG21HG22HG23OG1 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 ZN ZN ZN %FLAG CHARGE %FORMAT(5E16.8) -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 -4.64304204E+00 3.49868160E-01 7.12491930E-01 7.12491930E-01 3.44401470E-01 3.88134990E-01 3.88134990E-01 -1.27556100E-01 4.61024190E-01 4.61024190E-01 -4.84713180E-01 1.16804943E+00 1.07438681E+01 -1.04741780E+01 -7.57501011E+00 4.95464337E+00 -5.64891300E-02 1.54889550E+00 -6.56002800E-02 3.11601330E-01 3.11601330E-01 -1.17533835E+00 6.41424960E-01 6.41424960E-01 1.26663207E+01 -1.10900918E+01 -1.71417176E+01 7.74629973E+00 7.74629973E+00 1.08841798E+01 -1.03484442E+01 -9.40817349E+00 5.35006728E+00 7.23425310E-01 2.01356415E+00 1.02044880E+00 -3.15245790E-01 -3.15245790E-01 2.47823280E-01 -7.74447750E-01 -7.74447750E-01 1.46762404E+01 -1.01826212E+01 -1.01826212E+01 9.77808618E+00 -1.06035564E+01 -7.57501011E+00 4.95464337E+00 -4.53735270E-01 1.53613989E+00 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1.20100000E+01 1.60000000E+01 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.60000000E+01 6.50000000E+01 6.50000000E+01 6.50000000E+01 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 3 4 3 4 4 5 6 7 8 1 3 4 4 3 9 9 3 9 9 3 4 7 8 1 2 3 4 3 9 9 3 9 9 7 8 1 2 2 7 8 1 2 3 4 3 9 9 3 9 9 7 8 8 7 8 1 2 3 4 3 4 4 5 6 7 8 1 2 3 4 3 9 9 3 9 9 3 4 4 1 2 7 1 2 2 1 2 2 7 8 1 2 3 4 3 9 9 3 9 9 3 4 4 1 2 7 1 2 2 1 2 2 7 8 1 2 3 4 3 9 9 3 9 3 9 9 9 3 9 9 9 7 8 1 2 3 4 3 4 4 5 6 7 8 1 2 3 4 3 9 3 9 9 9 3 9 9 3 9 9 9 7 8 1 2 3 4 3 9 9 3 9 9 7 8 1 2 2 7 8 1 2 3 4 3 9 9 3 9 9 3 4 4 1 2 7 1 2 2 1 2 2 7 8 1 2 3 4 3 4 4 10 2 7 8 1 2 3 4 3 9 3 9 9 9 3 9 9 3 9 9 9 7 8 1 2 3 4 3 9 9 3 9 9 7 8 1 2 2 7 8 1 2 3 4 3 4 4 5 6 7 8 1 2 3 4 3 9 9 3 9 3 9 9 9 3 9 9 9 7 8 1 2 3 4 3 9 3 9 9 9 3 9 9 9 7 8 1 2 3 4 3 9 9 7 1 2 7 11 1 7 12 7 8 1 2 3 4 3 9 9 9 7 8 1 2 3 4 3 4 4 10 2 7 8 1 2 3 4 3 9 9 3 9 9 7 8 1 2 2 7 8 1 2 3 4 3 4 4 10 7 8 1 2 3 4 3 9 9 3 9 9 3 4 4 1 2 7 1 2 2 1 2 2 7 8 1 2 3 4 3 9 9 7 8 1 2 2 7 8 1 2 3 4 3 9 9 9 7 8 1 2 3 4 3 9 9 7 8 1 2 2 7 8 1 2 3 4 3 4 4 10 7 8 1 2 3 4 3 4 4 5 6 7 8 1 2 3 4 3 9 9 3 9 3 9 9 9 3 9 9 9 7 8 1 3 4 4 3 9 9 3 9 9 3 4 7 8 1 2 3 4 3 4 4 5 6 7 8 1 2 3 4 3 4 4 10 7 8 1 2 3 4 3 9 9 3 9 9 7 8 1 2 2 7 8 1 2 3 4 3 9 9 3 9 9 3 9 9 3 13 13 1 2 2 2 7 8 1 2 3 4 3 9 9 3 4 4 10 3 4 4 4 7 8 1 2 3 4 3 9 9 3 9 9 3 9 9 3 13 13 1 2 2 2 7 8 1 2 3 4 3 9 9 3 9 9 3 4 4 1 2 7 1 2 2 1 2 2 7 8 1 2 3 4 3 9 3 9 9 9 3 9 9 9 7 8 1 2 3 4 3 9 3 9 9 9 3 9 9 9 7 8 1 2 3 4 3 9 9 3 9 9 7 8 1 2 2 7 8 1 2 3 4 3 9 9 7 1 2 7 11 1 7 12 7 8 1 2 3 4 3 4 3 9 9 9 5 6 7 8 1 2 3 4 3 9 9 3 9 9 3 9 9 3 13 13 1 2 2 2 7 8 1 2 3 4 4 7 8 1 2 3 4 3 4 4 10 7 8 1 2 3 4 3 9 9 3 9 9 3 9 9 3 13 13 1 2 2 2 7 8 1 2 3 4 3 9 9 3 9 9 3 4 4 1 2 7 1 2 2 1 2 2 7 8 1 2 3 4 3 9 9 3 9 9 3 9 9 3 13 13 1 2 2 2 7 8 1 2 3 4 3 4 3 9 9 9 5 6 7 8 1 2 3 4 3 9 9 7 8 1 2 2 7 8 1 2 3 4 4 7 8 1 2 3 4 4 7 8 1 2 3 4 3 4 4 10 7 8 1 3 4 4 3 9 9 3 9 9 3 4 7 8 1 2 3 4 3 9 3 9 9 9 3 9 9 9 7 8 1 2 3 4 3 4 4 10 7 8 1 2 3 4 3 9 9 3 9 9 3 9 9 3 13 13 1 2 2 2 7 8 1 2 3 4 3 9 9 3 9 9 7 8 1 2 2 7 8 1 2 3 4 3 9 9 3 9 3 9 9 9 3 9 9 9 7 8 1 2 3 4 3 9 3 9 9 9 3 9 9 3 9 9 9 7 8 1 2 3 4 3 9 9 9 7 8 1 2 3 4 3 9 9 3 9 3 9 9 9 3 9 9 9 7 8 1 2 3 4 3 4 4 10 2 7 8 1 2 3 4 3 4 4 10 2 7 8 1 2 3 4 3 9 9 7 7 14 7 14 7 5 6 7 14 7 14 7 8 1 2 3 4 3 9 9 7 1 2 7 11 1 7 12 7 8 1 2 3 4 3 9 9 9 7 8 1 2 3 4 3 9 9 3 9 9 3 9 9 3 13 13 1 2 2 2 7 8 1 2 3 4 3 9 9 7 1 2 7 11 1 2 7 12 7 8 1 2 3 4 3 4 4 10 7 8 1 2 3 4 3 9 9 3 9 9 7 8 1 2 2 7 8 1 2 3 4 3 9 9 3 9 9 7 8 8 7 8 1 2 3 4 3 9 9 7 8 1 2 2 7 8 1 2 3 4 3 9 9 3 9 9 3 9 9 3 13 13 1 2 2 2 7 8 1 2 3 4 3 4 4 10 7 8 1 3 4 4 3 9 9 3 9 9 3 4 7 8 1 2 3 4 3 9 3 9 9 9 3 9 9 9 7 8 1 3 4 4 3 9 9 3 9 9 3 4 7 8 1 2 3 4 3 9 9 7 7 14 7 14 7 14 7 14 7 14 7 8 1 2 3 4 3 4 4 10 7 8 1 2 3 4 3 9 9 3 9 3 9 9 9 3 9 9 9 7 8 1 2 3 4 3 9 9 7 8 1 2 2 7 8 1 2 3 4 3 9 3 9 9 9 3 9 9 3 9 9 9 7 8 1 2 3 4 3 9 9 3 9 9 3 9 9 3 13 13 1 2 2 2 7 8 1 2 3 4 3 9 9 7 1 2 7 11 1 2 7 12 7 8 1 2 3 4 3 9 9 3 9 9 3 9 9 3 13 13 1 2 2 2 7 8 1 2 3 4 3 9 9 3 9 3 9 9 9 3 9 9 9 7 8 1 2 3 4 3 9 9 3 9 9 3 4 4 1 2 7 1 2 2 1 2 2 7 8 1 2 3 4 3 9 9 3 9 9 7 8 1 2 2 7 8 1 2 3 4 3 9 9 3 9 9 7 8 1 2 2 7 8 1 2 3 4 3 9 9 3 9 9 7 8 1 2 2 7 8 1 2 3 4 4 7 8 1 2 3 4 3 4 4 5 6 7 8 1 2 3 4 4 7 8 1 2 3 4 3 4 4 5 6 7 8 1 2 3 4 4 7 8 1 2 3 4 3 4 4 5 6 7 8 1 2 3 4 3 9 9 3 9 9 7 8 8 7 8 1 2 3 4 3 9 9 3 9 9 7 8 8 7 8 1 3 4 4 3 9 9 3 9 9 3 4 7 8 1 2 3 4 3 9 9 3 9 9 7 8 1 2 2 7 8 1 2 3 4 3 4 4 5 6 7 8 1 2 3 4 3 9 9 7 8 8 7 8 1 3 4 4 3 9 9 3 9 9 3 4 7 8 1 2 3 4 3 4 4 5 6 7 8 1 2 3 4 3 9 3 9 9 9 3 9 9 9 7 8 1 2 3 4 3 9 9 3 9 9 7 8 8 7 8 1 3 4 4 3 9 9 3 9 9 3 4 7 8 1 3 4 4 3 9 9 3 9 9 3 4 7 8 1 2 3 4 3 9 9 3 9 3 9 9 9 3 9 9 9 7 8 1 2 3 4 3 4 4 5 6 7 8 1 2 3 4 3 9 9 3 9 9 7 8 1 2 2 7 8 1 2 3 4 3 9 9 3 9 9 7 8 8 7 8 1 2 3 4 3 4 3 9 9 9 5 6 7 8 1 2 3 4 3 9 9 7 7 14 7 14 7 14 7 14 7 14 7 8 1 2 3 4 3 4 4 5 6 7 8 1 2 3 4 3 9 9 7 8 8 7 8 1 2 3 4 3 9 9 3 9 3 9 9 9 3 9 9 9 7 8 1 2 3 4 3 9 9 7 7 12 1 2 7 7 14 7 14 7 14 7 14 7 7 8 1 2 3 4 3 9 9 3 9 9 3 9 9 3 13 13 1 2 2 2 7 8 1 2 3 4 3 9 9 3 9 3 9 9 9 3 9 9 9 7 8 1 2 3 4 3 9 9 3 9 3 9 9 9 3 9 9 9 7 8 1 3 4 4 3 9 9 3 9 9 3 4 7 8 1 2 3 4 3 9 9 3 9 9 7 8 8 7 8 1 2 3 4 3 9 9 7 8 1 2 2 7 8 1 2 3 4 3 9 9 7 8 1 2 2 7 8 1 2 3 4 3 9 3 9 9 9 3 9 9 9 7 8 1 2 3 4 3 9 9 3 9 3 9 9 9 3 9 9 9 7 8 1 2 3 4 3 4 4 5 6 7 8 1 3 4 4 3 9 9 3 9 9 3 4 7 8 1 2 3 4 3 9 9 3 9 3 9 9 9 3 9 9 9 7 8 1 3 4 4 3 9 9 3 9 9 3 4 7 8 1 2 3 4 3 4 4 5 6 7 8 1 2 3 4 3 9 9 3 9 9 7 8 1 2 2 7 8 1 2 3 4 3 9 9 9 7 8 1 2 3 4 3 9 9 3 4 4 10 3 4 4 4 7 8 1 2 3 4 3 9 9 7 8 8 7 8 1 2 3 4 3 9 9 7 8 8 7 8 1 2 3 4 3 9 9 3 9 3 9 9 9 3 9 9 9 7 8 1 2 3 4 3 9 9 3 4 4 10 3 4 4 4 7 8 1 2 3 4 3 9 9 3 9 3 9 9 9 3 9 9 9 7 8 1 2 3 4 3 4 4 5 6 7 8 1 3 4 4 3 9 9 3 9 9 3 4 7 8 1 2 3 4 3 9 9 7 8 8 7 8 1 2 3 4 3 9 9 7 8 8 7 8 1 2 3 4 3 9 3 9 9 9 3 9 9 3 9 9 9 7 8 1 2 3 4 3 9 9 3 9 9 7 8 8 7 8 1 2 3 4 3 9 9 3 9 9 7 8 1 2 2 7 8 1 2 3 4 3 9 9 7 7 12 1 2 7 7 14 7 14 7 14 7 14 7 7 8 1 2 3 4 3 9 9 7 7 14 7 14 7 14 7 14 7 14 7 8 1 2 3 4 3 4 3 9 9 9 5 6 7 8 1 2 3 4 3 9 9 3 9 9 7 8 8 7 8 1 2 3 4 3 9 9 7 8 8 7 8 1 3 4 4 3 9 9 3 9 9 3 4 7 8 1 2 3 4 4 7 8 1 3 4 4 3 9 9 3 9 9 3 4 7 8 1 2 3 4 3 9 9 7 8 8 7 8 15 15 15 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 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 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 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 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 16 7 15 9 8 3 2 1 7 5 4 3 2 1 1 7 3 10 4 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 11 7 7 4 3 2 1 7 3 10 4 16 7 15 9 8 3 2 1 7 5 4 3 2 1 1 7 3 10 4 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 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 12 7 12 5 4 9 7 4 8 3 9 5 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 13 7 11 6 5 8 4 3 4 3 2 1 1 7 3 10 4 11 7 9 4 3 6 7 3 10 4 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 12 7 10 5 4 5 3 2 1 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 11 7 7 4 3 2 1 7 3 10 4 11 7 7 4 3 2 7 3 10 4 13 7 11 6 5 8 4 3 4 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 13 7 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 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 13 7 11 6 5 8 4 3 4 3 2 1 1 7 3 10 4 12 7 12 5 4 9 7 4 8 3 9 5 1 7 3 10 4 14 7 10 7 6 3 2 1 2 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 7 4 7 4 3 7 3 10 4 11 7 9 4 3 6 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 14 7 10 7 6 3 2 1 2 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 7 4 7 4 3 7 3 7 4 7 4 3 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 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 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 10 7 6 3 2 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 12 7 12 5 4 10 8 4 7 3 6 4 1 3 2 1 1 7 3 10 4 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 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 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 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 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 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 10 3 14 11 6 5 8 5 4 7 4 3 6 3 7 3 10 4 12 7 12 5 4 10 8 4 6 3 5 3 3 2 1 1 7 3 10 4 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 7 3 10 4 12 7 10 5 4 5 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 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 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 13 7 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 7 4 7 4 3 7 3 10 4 11 7 7 4 3 2 1 7 3 7 4 7 4 3 7 3 10 4 11 7 7 4 3 2 1 7 3 7 4 7 4 3 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 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 9 4 9 6 7 5 4 3 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) SER PRO GLN GLU SER ARG ARG LEU SER ILE GLN ARG CYS ILE GLN SER LEU VAL HID ALA CYS GLN CYM ARG ASN ALA ASN CYM SER LEU PRO SER CYM GLN LYS MET LYS ARG VAL VAL GLN HID THR LYS GLY CYM LYS ARG LYS THR ASN GLY GLY CYM PRO VAL CYM LYS GLN LEU ILE ALA LEU CYS CYS TYR HID ALA LYS HIP CYM GLN GLU ASN LYS CYM PRO VAL PRO PHE CYM LEU ASN ILE LYS HIP LYS LEU ARG GLN GLN GLN GLY SER GLY SER GLY SER 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 ZN ZN ZN %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 12 26 43 58 69 93 117 136 147 166 183 207 218 237 254 265 284 300 317 327 338 355 365 389 403 413 427 437 448 467 481 492 502 519 541 558 580 604 620 636 653 670 684 706 713 723 745 769 791 805 819 826 833 843 857 873 883 905 922 941 960 970 989 1000 1011 1032 1049 1059 1081 1099 1109 1126 1141 1155 1177 1187 1201 1217 1231 1251 1261 1280 1294 1313 1335 1353 1375 1394 1418 1435 1452 1469 1476 1487 1494 1505 1512 1523 1538 1553 1567 1584 1595 1607 1621 1632 1648 1663 1677 1691 1710 1721 1738 1753 1767 1787 1798 1810 1829 1853 1875 1894 1913 1927 1942 1956 1970 1986 2005 2016 2030 2049 2063 2074 2091 2101 2118 2130 2142 2161 2178 2197 2208 2222 2234 2246 2265 2280 2297 2321 2341 2355 2370 2382 2396 2403 2417 2429 2430 2431 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.70000000E+02 4.90000000E+02 5.53000000E+02 3.40000000E+02 3.20000000E+02 3.10000000E+02 3.17000000E+02 4.34000000E+02 3.37000000E+02 3.40000000E+02 6.56000000E+02 4.34000000E+02 4.81000000E+02 3.37000000E+02 2.74000000E+02 2.37000000E+02 3.67000000E+02 4.10000000E+02 2.00000000E+02 3.67000000E+02 4.88000000E+02 4.34000000E+02 4.77000000E+02 4.22000000E+02 5.12000000E+02 3.17000000E+02 2.00000000E+02 4.34000000E+02 3.40000000E+02 3.67000000E+02 2.27000000E+02 3.67000000E+02 4.69000000E+02 4.50000000E+02 4.69000000E+02 3.17000000E+02 3.67000000E+02 4.27000000E+02 5.18000000E+02 4.69000000E+02 4.69000000E+02 4.47000000E+02 4.28000000E+02 5.46000000E+02 3.88000000E+02 3.17000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.22900000E+00 1.33500000E+00 9.60000000E-01 1.09000000E+00 1.41000000E+00 1.52600000E+00 1.52200000E+00 1.01000000E+00 1.44900000E+00 1.09000000E+00 1.25000000E+00 1.01000000E+00 1.34000000E+00 1.46300000E+00 1.33600000E+00 1.81000000E+00 1.08000000E+00 1.39400000E+00 2.10000000E+00 1.08000000E+00 1.33500000E+00 1.01000000E+00 1.34300000E+00 1.38500000E+00 1.37500000E+00 1.50400000E+00 2.30000000E+00 1.01000000E+00 1.09000000E+00 1.47100000E+00 1.81000000E+00 1.08000000E+00 1.40000000E+00 1.36400000E+00 1.40900000E+00 1.51000000E+00 1.08000000E+00 1.38100000E+00 1.37100000E+00 1.40400000E+00 1.40000000E+00 1.41900000E+00 1.38000000E+00 1.35200000E+00 1.45900000E+00 1.49500000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 8.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 6.30000000E+01 5.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 4.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 8.00000000E+01 7.00000000E+01 3.50000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 5.00000000E+01 4.30000000E+01 5.00000000E+01 0.00000000E+00 5.00000000E+01 4.00000000E+01 5.00000000E+01 7.00000000E+01 0.00000000E+00 5.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 4.00000000E+01 0.00000000E+00 3.50000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 5.00000000E+01 6.20000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+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 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14501057E+00 2.12755727E+00 1.91113635E+00 1.91113635E+00 1.93906163E+00 1.89368305E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.10137732E+00 2.03505478E+00 2.06018753E+00 1.91113635E+00 1.91462701E+00 1.92160833E+00 2.09439600E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.05948940E+00 2.09439600E+00 1.91113635E+00 2.19911580E+00 2.04203610E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 2.06647072E+00 2.15024656E+00 1.94080696E+00 1.91113635E+00 1.67551680E+00 1.89542838E+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 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 2.09439600E+00 2.09439600E+00 1.97396823E+00 1.91113635E+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 1.72613137E+00 2.00189351E+00 2.09439600E+00 2.09439600E+00 1.97222290E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 2.09439600E+00 1.98967620E+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 2.14151991E+00 2.09439600E+00 2.09439600E+00 2.02807346E+00 2.14850123E+00 2.31779824E+00 1.82212452E+00 1.85703112E+00 1.94778828E+00 2.09439600E+00 1.89717371E+00 1.89891904E+00 2.35445017E+00 1.91113635E+00 2.18166250E+00 2.24449438E+00 2.01760148E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.25000000E+01 0.00000000E+00 2.00000000E+00 2.00000000E+00 4.00000000E-01 0.00000000E+00 0.00000000E+00 2.70000000E-01 4.20000000E-01 1.55555556E-01 1.66666667E-01 2.00000000E-01 2.00000000E-01 2.50000000E-01 0.00000000E+00 8.00000000E-01 8.00000000E-02 1.60000000E-01 4.50000000E-01 1.58000000E+00 5.50000000E-01 2.50000000E+00 1.50000000E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 2.40000000E+00 2.50000000E-01 0.00000000E+00 5.00000000E+00 1.40000000E+00 2.32500000E+00 5.15000000E+00 3.33333333E-01 3.62500000E+00 2.30000000E+00 1.50000000E+00 5.37500000E+00 3.00000000E+00 3.50000000E+00 1.52500000E+00 6.52500000E+00 1.67500000E+00 1.05000000E+01 1.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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 7.44975864E+05 1.40467023E+03 7.91544157E+05 4.66922514E+04 5.81803229E+05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.82619071E+05 2.27577561E+03 9.24822270E+05 6.01816484E+04 7.01803794E+05 0.00000000E+00 8.19971662E+05 6.06829342E+05 1.02595236E+03 6.47841731E+05 3.69471530E+04 4.71003287E+05 0.00000000E+00 5.74393458E+05 3.79876399E+05 8.96776989E+04 1.07193646E+02 9.71708117E+04 4.98586848E+03 6.82786631E+04 0.00000000E+00 8.61541883E+04 5.44261042E+04 7.51607703E+03 2.01562190E+06 5.97860700E+03 2.09861767E+06 1.42791446E+05 1.61587928E+06 0.00000000E+00 1.86068943E+06 1.32911052E+06 2.02461849E+05 4.19430400E+06 5.46147253E+04 4.90239937E+01 5.98885646E+04 2.82099197E+03 4.09427581E+04 0.00000000E+00 5.30987710E+04 3.23283631E+04 4.33325458E+03 1.26338489E+05 2.43828624E+03 6.58473870E+04 6.63368273E+01 7.18621074E+04 3.50301067E+03 4.96707306E+04 0.00000000E+00 6.37148278E+04 3.93690817E+04 5.34045360E+03 1.50848032E+05 3.03448006E+03 3.76169105E+03 2.01791425E+04 9.14716912E+00 2.27401052E+04 8.79040886E+02 1.45985502E+04 0.00000000E+00 2.01619733E+04 1.12780457E+04 1.41077189E+03 4.93469320E+04 7.50063100E+02 9.55000044E+02 2.01823541E+02 7.91627154E+04 8.90987508E+01 8.59947003E+04 4.33325458E+03 6.00750218E+04 0.00000000E+00 7.62451550E+04 4.77908183E+04 6.55825601E+03 1.79647996E+05 3.76169105E+03 4.64559155E+03 1.21014911E+03 5.71629601E+03 6.69087211E+05 1.44705396E+03 7.06619091E+05 4.35045407E+04 5.26641609E+05 0.00000000E+00 6.26507005E+05 4.28380790E+05 6.30298502E+04 1.43341902E+06 3.82508544E+04 4.61830100E+04 1.40192829E+04 5.55978446E+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 7.50714425E+02 1.79702257E+01 6.93079947E+02 1.03606917E+02 6.99746810E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.53361429E+02 1.82891803E+01 5.99015525E+02 9.40505980E+01 6.14502845E+02 0.00000000E+00 5.31102864E+02 6.77220874E+02 1.53505284E+01 6.26720080E+02 9.21192136E+01 6.29300710E+02 0.00000000E+00 5.55666448E+02 5.64885984E+02 1.36131731E+02 2.59456373E+00 1.26919150E+02 1.76949863E+01 1.25287818E+02 0.00000000E+00 1.12529845E+02 1.11805549E+02 2.17257828E+01 1.28923404E+03 3.87070358E+01 1.17824605E+03 1.89165096E+02 1.21753341E+03 0.00000000E+00 1.04466382E+03 1.10369829E+03 2.25248294E+02 2.04800000E+03 1.05031585E+02 1.73473071E+00 9.85097219E+01 1.31591746E+01 9.59185913E+01 0.00000000E+00 8.73413012E+01 8.51921330E+01 1.63092814E+01 1.75916126E+02 1.20953369E+01 1.15327881E+02 2.01792524E+00 1.07908863E+02 1.46638650E+01 1.05648788E+02 0.00000000E+00 9.56748258E+01 9.40124296E+01 1.81057616E+01 1.92224012E+02 1.34932874E+01 1.50233639E+01 6.45756063E+01 7.57919667E-01 6.13981767E+01 7.42992380E+00 5.79323581E+01 0.00000000E+00 5.44372326E+01 5.08951803E+01 9.41257003E+00 1.11203892E+02 6.78541827E+00 7.65648470E+00 3.56012899E+00 1.26451907E+02 2.33864085E+00 1.18043746E+02 1.63092814E+01 1.16187983E+02 0.00000000E+00 1.04660679E+02 1.03580945E+02 2.00642027E+01 2.09772716E+02 1.50233639E+01 1.66953734E+01 8.61880722E+00 1.85196588E+01 5.90722605E+02 1.51442326E+01 5.43722130E+02 8.30371056E+01 5.52775790E+02 0.00000000E+00 4.82078290E+02 4.98310242E+02 9.99489063E+01 9.52141686E+02 7.69791977E+01 8.45851118E+01 4.71376372E+01 9.28072252E+01 4.35356467E+02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 21 24 3 12 15 4 12 18 4 6 9 4 0 3 8 63 66 4 54 57 10 54 60 10 45 48 10 45 51 10 36 39 4 36 42 4 111 114 8 111 117 8 96 99 10 96 102 10 87 90 10 87 93 10 81 84 4 75 78 8 147 150 10 147 153 10 138 141 10 138 144 10 132 135 4 126 129 8 192 195 3 183 186 4 183 189 4 177 180 4 171 174 8 261 264 12 261 267 12 252 255 12 252 258 12 243 246 12 234 237 4 234 240 4 225 228 10 225 231 10 216 219 10 216 222 10 210 213 4 204 207 8 333 336 12 333 339 12 324 327 12 324 330 12 315 318 12 306 309 4 306 312 4 297 300 10 297 303 10 288 291 10 288 294 10 282 285 4 276 279 8 387 390 10 387 393 10 387 396 10 375 378 10 375 381 10 375 384 10 369 372 10 360 363 10 360 366 10 354 357 4 348 351 8 426 429 3 417 420 4 417 423 4 411 414 4 405 408 8 477 480 10 477 483 10 477 486 10 468 471 10 468 474 10 456 459 10 456 462 10 456 465 10 450 453 10 444 447 4 438 441 8 531 534 8 531 537 8 516 519 10 516 522 10 507 510 10 507 513 10 501 504 4 495 498 8 603 606 12 603 609 12 594 597 12 594 600 12 585 588 12 576 579 4 576 582 4 567 570 10 567 573 10 558 561 10 558 564 10 552 555 4 546 549 8 639 642 15 630 633 4 630 636 4 624 627 4 618 621 8 690 693 10 690 696 10 690 699 10 681 684 10 681 687 10 669 672 10 669 675 10 669 678 10 663 666 10 657 660 4 651 654 8 744 747 8 744 750 8 729 732 10 729 735 10 720 723 10 720 726 10 714 717 4 708 711 8 780 783 3 771 774 4 771 777 4 765 768 4 759 762 8 831 834 10 831 837 10 831 840 10 819 822 10 819 825 10 819 828 10 813 816 10 804 807 10 804 810 10 798 801 4 792 795 8 879 882 10 879 885 10 879 888 10 867 870 10 867 873 10 867 876 10 861 864 10 855 858 4 849 852 8 936 939 17 927 930 20 921 924 22 909 912 10 909 915 10 903 906 4 897 900 8 960 963 10 960 966 10 960 969 10 954 957 4 948 951 8 999 1002 15 990 993 4 990 996 4 984 987 4 978 981 8 1047 1050 8 1047 1053 8 1032 1035 10 1032 1038 10 1023 1026 10 1023 1029 10 1017 1020 4 1011 1014 8 1074 1077 4 1074 1080 4 1068 1071 4 1062 1065 8 1149 1152 12 1149 1155 12 1140 1143 12 1140 1146 12 1131 1134 12 1122 1125 4 1122 1128 4 1113 1116 10 1113 1119 10 1104 1107 10 1104 1110 10 1098 1101 4 1092 1095 8 1191 1194 8 1191 1197 8 1176 1179 10 1176 1182 10 1170 1173 4 1164 1167 8 1218 1221 10 1218 1224 10 1218 1227 10 1212 1215 4 1206 1209 8 1263 1266 8 1263 1269 8 1248 1251 10 1248 1254 10 1242 1245 4 1236 1239 8 1290 1293 4 1290 1296 4 1284 1287 4 1278 1281 8 1329 1332 3 1320 1323 4 1320 1326 4 1314 1317 4 1308 1311 8 1380 1383 10 1380 1386 10 1380 1389 10 1368 1371 10 1368 1374 10 1368 1377 10 1362 1365 10 1353 1356 10 1353 1359 10 1347 1350 4 1341 1344 8 1428 1431 4 1419 1422 10 1419 1425 10 1410 1413 10 1410 1416 10 1401 1404 4 1401 1407 4 1461 1464 3 1452 1455 4 1452 1458 4 1446 1449 4 1440 1443 8 1485 1488 4 1485 1491 4 1479 1482 4 1473 1476 8 1539 1542 8 1539 1545 8 1524 1527 10 1524 1530 10 1515 1518 10 1515 1521 10 1509 1512 4 1503 1506 8 1602 1605 28 1602 1608 28 1602 1611 28 1593 1596 29 1593 1599 29 1584 1587 10 1584 1590 10 1575 1578 10 1575 1581 10 1566 1569 10 1566 1572 10 1560 1563 4 1554 1557 8 1653 1656 4 1653 1659 4 1653 1662 4 1641 1644 4 1641 1647 4 1632 1635 10 1632 1638 10 1626 1629 4 1620 1623 8 1719 1722 28 1719 1725 28 1719 1728 28 1710 1713 29 1710 1716 29 1701 1704 10 1701 1707 10 1692 1695 10 1692 1698 10 1683 1686 10 1683 1689 10 1677 1680 4 1671 1674 8 1794 1797 12 1794 1800 12 1785 1788 12 1785 1791 12 1776 1779 12 1767 1770 4 1767 1773 4 1758 1761 10 1758 1764 10 1749 1752 10 1749 1755 10 1743 1746 4 1737 1740 8 1839 1842 10 1839 1845 10 1839 1848 10 1827 1830 10 1827 1833 10 1827 1836 10 1821 1824 10 1815 1818 4 1809 1812 8 1887 1890 10 1887 1893 10 1887 1896 10 1875 1878 10 1875 1881 10 1875 1884 10 1869 1872 10 1863 1866 4 1857 1860 8 1941 1944 8 1941 1947 8 1926 1929 10 1926 1932 10 1917 1920 10 1917 1923 10 1911 1914 4 1905 1908 8 1995 1998 17 1986 1989 20 1980 1983 22 1968 1971 10 1968 1974 10 1962 1965 4 1956 1959 8 2037 2040 3 2025 2028 10 2025 2031 10 2025 2034 10 2019 2022 4 2013 2016 4 2007 2010 8 2097 2100 28 2097 2103 28 2097 2106 28 2088 2091 29 2088 2094 29 2079 2082 10 2079 2085 10 2070 2073 10 2070 2076 10 2061 2064 10 2061 2067 10 2055 2058 4 2049 2052 8 2121 2124 4 2121 2127 4 2115 2118 8 2148 2151 4 2148 2154 4 2142 2145 4 2136 2139 8 2214 2217 28 2214 2220 28 2214 2223 28 2205 2208 29 2205 2211 29 2196 2199 10 2196 2202 10 2187 2190 10 2187 2193 10 2178 2181 10 2178 2184 10 2172 2175 4 2166 2169 8 2289 2292 12 2289 2295 12 2280 2283 12 2280 2286 12 2271 2274 12 2262 2265 4 2262 2268 4 2253 2256 10 2253 2259 10 2244 2247 10 2244 2250 10 2238 2241 4 2232 2235 8 2352 2355 28 2352 2358 28 2352 2361 28 2343 2346 29 2343 2349 29 2334 2337 10 2334 2340 10 2325 2328 10 2325 2331 10 2316 2319 10 2316 2322 10 2310 2313 4 2304 2307 8 2400 2403 3 2388 2391 10 2388 2394 10 2388 2397 10 2382 2385 4 2376 2379 4 2370 2373 8 2439 2442 8 2439 2445 8 2424 2427 10 2424 2430 10 2418 2421 4 2412 2415 8 2460 2463 4 2460 2466 4 2454 2457 8 2481 2484 4 2481 2487 4 2475 2478 8 2508 2511 4 2508 2514 4 2502 2505 4 2496 2499 8 2556 2559 4 2547 2550 10 2547 2553 10 2538 2541 10 2538 2544 10 2529 2532 4 2529 2535 4 2598 2601 10 2598 2604 10 2598 2607 10 2586 2589 10 2586 2592 10 2586 2595 10 2580 2583 10 2574 2577 4 2568 2571 8 2628 2631 4 2628 2634 4 2622 2625 4 2616 2619 8 2694 2697 28 2694 2700 28 2694 2703 28 2685 2688 29 2685 2691 29 2676 2679 10 2676 2682 10 2667 2670 10 2667 2673 10 2658 2661 10 2658 2664 10 2652 2655 4 2646 2649 8 2748 2751 8 2748 2754 8 2733 2736 10 2733 2739 10 2724 2727 10 2724 2730 10 2718 2721 4 2712 2715 8 2802 2805 10 2802 2808 10 2802 2811 10 2790 2793 10 2790 2796 10 2790 2799 10 2784 2787 10 2775 2778 10 2775 2781 10 2769 2772 4 2763 2766 8 2859 2862 10 2859 2865 10 2859 2868 10 2850 2853 10 2850 2856 10 2838 2841 10 2838 2844 10 2838 2847 10 2832 2835 10 2826 2829 4 2820 2823 8 2889 2892 10 2889 2895 10 2889 2898 10 2883 2886 4 2877 2880 8 2946 2949 10 2946 2952 10 2946 2955 10 2934 2937 10 2934 2940 10 2934 2943 10 2928 2931 10 2919 2922 10 2919 2925 10 2913 2916 4 2907 2910 8 2985 2988 15 2976 2979 4 2976 2982 4 2970 2973 4 2964 2967 8 3018 3021 15 3009 3012 4 3009 3015 4 3003 3006 4 2997 3000 8 3081 3084 32 3075 3078 32 3069 3072 3 3060 3063 32 3054 3057 32 3042 3045 10 3042 3048 10 3036 3039 4 3030 3033 8 3132 3135 17 3123 3126 20 3117 3120 22 3105 3108 10 3105 3111 10 3099 3102 4 3093 3096 8 3156 3159 10 3156 3162 10 3156 3165 10 3150 3153 4 3144 3147 8 3222 3225 28 3222 3228 28 3222 3231 28 3213 3216 29 3213 3219 29 3204 3207 10 3204 3210 10 3195 3198 10 3195 3201 10 3186 3189 10 3186 3192 10 3180 3183 4 3174 3177 8 3282 3285 37 3276 3279 22 3270 3273 20 3264 3267 22 3252 3255 10 3252 3258 10 3246 3249 4 3240 3243 8 3306 3309 4 3306 3312 4 3300 3303 4 3294 3297 8 3360 3363 8 3360 3366 8 3345 3348 10 3345 3351 10 3336 3339 10 3336 3342 10 3330 3333 4 3324 3327 8 3396 3399 10 3396 3402 10 3387 3390 10 3387 3393 10 3381 3384 4 3375 3378 8 3447 3450 8 3447 3453 8 3432 3435 10 3432 3438 10 3426 3429 4 3420 3423 8 3510 3513 28 3510 3516 28 3510 3519 28 3501 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6846 4 6837 6840 8 6945 6948 32 6939 6942 32 6933 6936 32 6927 6930 32 6918 6921 22 6912 6915 37 6900 6903 10 6900 6906 10 6894 6897 4 6888 6891 8 7008 7011 32 7002 7005 32 6996 6999 32 6990 6993 32 6984 6987 32 6972 6975 10 6972 6978 10 6966 6969 4 6960 6963 8 7050 7053 3 7038 7041 10 7038 7044 10 7038 7047 10 7032 7035 4 7026 7029 4 7020 7023 8 7083 7086 10 7083 7089 10 7074 7077 10 7074 7080 10 7068 7071 4 7062 7065 8 7119 7122 10 7119 7125 10 7113 7116 4 7107 7110 8 7173 7176 4 7164 7167 10 7164 7170 10 7155 7158 10 7155 7161 10 7146 7149 4 7146 7152 4 7191 7194 4 7191 7197 4 7185 7188 8 7236 7239 4 7227 7230 10 7227 7233 10 7218 7221 10 7218 7224 10 7209 7212 4 7209 7215 4 7260 7263 10 7260 7266 10 7254 7257 4 7248 7251 8 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 27 30 1 27 33 2 12 21 5 6 12 6 6 27 7 0 6 9 69 72 1 69 75 2 63 69 7 54 63 6 45 54 6 36 45 6 33 36 9 33 63 9 120 123 1 120 126 2 105 108 1 105 111 2 96 105 7 87 96 6 81 87 6 81 120 7 75 81 9 165 168 1 165 171 2 156 159 11 156 162 11 147 156 7 138 147 6 132 138 6 132 165 7 126 132 9 198 201 1 198 204 2 183 192 5 177 183 6 177 198 7 171 177 9 270 273 1 270 276 2 249 252 13 249 261 13 243 249 13 234 243 14 225 234 6 216 225 6 210 216 6 210 270 7 204 210 9 342 345 1 342 348 2 321 324 13 321 333 13 315 321 13 306 315 14 297 306 6 288 297 6 282 288 6 282 342 7 276 282 9 399 402 1 399 405 2 369 375 6 369 387 6 360 369 6 354 360 6 354 399 7 348 354 9 432 435 1 432 438 2 417 426 5 411 417 6 411 432 7 405 411 9 489 492 1 489 495 2 468 477 6 450 456 6 450 468 6 444 450 6 444 489 7 438 444 9 540 543 1 540 546 2 525 528 1 525 531 2 516 525 7 507 516 6 501 507 6 501 540 7 495 501 9 612 615 1 612 618 2 591 594 13 591 603 13 585 591 13 576 585 14 567 576 6 558 567 6 552 558 6 552 612 7 546 552 9 645 648 1 645 651 2 630 639 16 624 630 6 624 645 7 618 624 9 702 705 1 702 708 2 681 690 6 663 669 6 663 681 6 657 663 6 657 702 7 651 657 9 753 756 1 753 759 2 738 741 1 738 744 2 729 738 7 720 729 6 714 720 6 714 753 7 708 714 9 786 789 1 786 792 2 771 780 5 765 771 6 765 786 7 759 765 9 843 846 1 843 849 2 813 819 6 813 831 6 804 813 6 798 804 6 798 843 7 792 798 9 891 894 1 891 897 2 861 867 6 861 879 6 855 861 6 855 891 7 849 855 9 942 945 1 942 948 2 933 936 18 933 7284 19 927 933 21 921 927 23 918 921 24 918 936 25 909 918 26 903 909 6 903 942 7 897 903 9 972 975 1 972 978 2 954 960 6 954 972 7 948 954 9 1005 1008 1 1005 1011 2 990 999 16 984 990 6 984 1005 7 978 984 9 1056 1059 1 1056 1062 2 1041 1044 1 1041 1047 2 1032 1041 7 1023 1032 6 1017 1023 6 1017 1056 7 1011 1017 9 1086 1089 1 1086 1092 2 1083 7284 27 1074 1083 16 1068 1074 6 1068 1086 7 1062 1068 9 1158 1161 1 1158 1164 2 1137 1140 13 1137 1149 13 1131 1137 13 1122 1131 14 1113 1122 6 1104 1113 6 1098 1104 6 1098 1158 7 1092 1098 9 1200 1203 1 1200 1206 2 1185 1188 1 1185 1191 2 1176 1185 7 1170 1176 6 1170 1200 7 1164 1170 9 1230 1233 1 1230 1236 2 1212 1218 6 1212 1230 7 1206 1212 9 1272 1275 1 1272 1278 2 1257 1260 1 1257 1263 2 1248 1257 7 1242 1248 6 1242 1272 7 1236 1242 9 1302 1305 1 1302 1308 2 1299 7284 27 1290 1299 16 1284 1290 6 1284 1302 7 1278 1284 9 1335 1338 1 1335 1341 2 1320 1329 5 1314 1320 6 1314 1335 7 1308 1314 9 1392 1395 1 1392 1398 2 1362 1368 6 1362 1380 6 1353 1362 6 1347 1353 6 1347 1392 7 1341 1347 9 1434 1437 1 1434 1440 2 1428 1434 7 1419 1428 6 1410 1419 6 1401 1410 6 1398 1401 9 1398 1428 9 1467 1470 1 1467 1473 2 1452 1461 5 1446 1452 6 1446 1467 7 1440 1446 9 1497 1500 1 1497 1503 2 1494 7284 27 1485 1494 16 1479 1485 6 1479 1497 7 1473 1479 9 1548 1551 1 1548 1554 2 1533 1536 1 1533 1539 2 1524 1533 7 1515 1524 6 1509 1515 6 1509 1548 7 1503 1509 9 1614 1617 1 1614 1620 2 1593 1602 30 1584 1593 6 1575 1584 6 1566 1575 6 1560 1566 6 1560 1614 7 1554 1560 9 1665 1668 1 1665 1671 2 1650 1653 31 1641 1650 31 1632 1641 6 1626 1632 6 1626 1665 7 1620 1626 9 1731 1734 1 1731 1737 2 1710 1719 30 1701 1710 6 1692 1701 6 1683 1692 6 1677 1683 6 1677 1731 7 1671 1677 9 1803 1806 1 1803 1809 2 1782 1785 13 1782 1794 13 1776 1782 13 1767 1776 14 1758 1767 6 1749 1758 6 1743 1749 6 1743 1803 7 1737 1743 9 1851 1854 1 1851 1857 2 1821 1827 6 1821 1839 6 1815 1821 6 1815 1851 7 1809 1815 9 1899 1902 1 1899 1905 2 1869 1875 6 1869 1887 6 1863 1869 6 1863 1899 7 1857 1863 9 1950 1953 1 1950 1956 2 1935 1938 1 1935 1941 2 1926 1935 7 1917 1926 6 1911 1917 6 1911 1950 7 1905 1911 9 2001 2004 1 2001 2007 2 1992 1995 18 1992 7287 19 1986 1992 21 1980 1986 23 1977 1980 24 1977 1995 25 1968 1977 26 1962 1968 6 1962 2001 7 1956 1962 9 2043 2046 1 2043 2049 2 2019 2025 6 2019 2037 5 2013 2019 6 2013 2043 7 2007 2013 9 2109 2112 1 2109 2115 2 2088 2097 30 2079 2088 6 2070 2079 6 2061 2070 6 2055 2061 6 2055 2109 7 2049 2055 9 2130 2133 1 2130 2136 2 2121 2130 7 2115 2121 9 2160 2163 1 2160 2166 2 2157 7287 27 2148 2157 16 2142 2148 6 2142 2160 7 2136 2142 9 2226 2229 1 2226 2232 2 2205 2214 30 2196 2205 6 2187 2196 6 2178 2187 6 2172 2178 6 2172 2226 7 2166 2172 9 2298 2301 1 2298 2304 2 2277 2280 13 2277 2289 13 2271 2277 13 2262 2271 14 2253 2262 6 2244 2253 6 2238 2244 6 2238 2298 7 2232 2238 9 2364 2367 1 2364 2370 2 2343 2352 30 2334 2343 6 2325 2334 6 2316 2325 6 2310 2316 6 2310 2364 7 2304 2310 9 2406 2409 1 2406 2412 2 2382 2388 6 2382 2400 5 2376 2382 6 2376 2406 7 2370 2376 9 2448 2451 1 2448 2454 2 2433 2436 1 2433 2439 2 2424 2433 7 2418 2424 6 2418 2448 7 2412 2418 9 2469 2472 1 2469 2475 2 2460 2469 7 2454 2460 9 2490 2493 1 2490 2496 2 2481 2490 7 2475 2481 9 2520 2523 1 2520 2526 2 2517 7287 27 2508 2517 16 2502 2508 6 2502 2520 7 2496 2502 9 2562 2565 1 2562 2568 2 2556 2562 7 2547 2556 6 2538 2547 6 2529 2538 6 2526 2529 9 2526 2556 9 2610 2613 1 2610 2616 2 2580 2586 6 2580 2598 6 2574 2580 6 2574 2610 7 2568 2574 9 2640 2643 1 2640 2646 2 2637 7287 27 2628 2637 16 2622 2628 6 2622 2640 7 2616 2622 9 2706 2709 1 2706 2712 2 2685 2694 30 2676 2685 6 2667 2676 6 2658 2667 6 2652 2658 6 2652 2706 7 2646 2652 9 2757 2760 1 2757 2763 2 2742 2745 1 2742 2748 2 2733 2742 7 2724 2733 6 2718 2724 6 2718 2757 7 2712 2718 9 2814 2817 1 2814 2820 2 2784 2790 6 2784 2802 6 2775 2784 6 2769 2775 6 2769 2814 7 2763 2769 9 2871 2874 1 2871 2877 2 2850 2859 6 2832 2838 6 2832 2850 6 2826 2832 6 2826 2871 7 2820 2826 9 2901 2904 1 2901 2907 2 2883 2889 6 2883 2901 7 2877 2883 9 2958 2961 1 2958 2964 2 2928 2934 6 2928 2946 6 2919 2928 6 2913 2919 6 2913 2958 7 2907 2913 9 2991 2994 1 2991 2997 2 2976 2985 16 2970 2976 6 2970 2991 7 2964 2970 9 3024 3027 1 3024 3030 2 3009 3018 16 3003 3009 6 3003 3024 7 2997 3003 9 3087 3090 1 3087 3093 2 3075 3081 33 3066 3069 34 3066 3075 35 3060 3066 35 3054 3060 33 3051 3054 33 3051 3081 33 3042 3051 36 3036 3042 6 3036 3087 7 3030 3036 9 3138 3141 1 3138 3144 2 3129 3132 18 3129 7290 19 3123 3129 21 3117 3123 23 3114 3117 24 3114 3132 25 3105 3114 26 3099 3105 6 3099 3138 7 3093 3099 9 3168 3171 1 3168 3174 2 3150 3156 6 3150 3168 7 3144 3150 9 3234 3237 1 3234 3240 2 3213 3222 30 3204 3213 6 3195 3204 6 3186 3195 6 3180 3186 6 3180 3234 7 3174 3180 9 3288 3291 1 3288 3294 2 3276 3282 38 3270 3276 23 3264 3270 23 3261 3264 24 3261 3282 39 3252 3261 26 3246 3252 6 3246 3288 7 3240 3246 9 3318 3321 1 3318 3324 2 3315 7290 27 3306 3315 16 3300 3306 6 3300 3318 7 3294 3300 9 3369 3372 1 3369 3375 2 3354 3357 1 3354 3360 2 3345 3354 7 3336 3345 6 3330 3336 6 3330 3369 7 3324 3330 9 3414 3417 1 3414 3420 2 3405 3408 11 3405 3411 11 3396 3405 7 3387 3396 6 3381 3387 6 3381 3414 7 3375 3381 9 3456 3459 1 3456 3462 2 3441 3444 1 3441 3447 2 3432 3441 7 3426 3432 6 3426 3456 7 3420 3426 9 3522 3525 1 3522 3528 2 3501 3510 30 3492 3501 6 3483 3492 6 3474 3483 6 3468 3474 6 3468 3522 7 3462 3468 9 3552 3555 1 3552 3558 2 3549 7290 27 3540 3549 16 3534 3540 6 3534 3552 7 3528 3534 9 3594 3597 1 3594 3600 2 3588 3594 7 3579 3588 6 3570 3579 6 3561 3570 6 3558 3561 9 3558 3588 9 3642 3645 1 3642 3648 2 3612 3618 6 3612 3630 6 3606 3612 6 3606 3642 7 3600 3606 9 3684 3687 1 3684 3690 2 3678 3684 7 3669 3678 6 3660 3669 6 3651 3660 6 3648 3651 9 3648 3678 9 3744 3747 1 3744 3750 2 3732 3738 33 3726 3732 33 3720 3726 33 3714 3720 33 3711 3714 33 3711 3738 33 3702 3711 36 3696 3702 6 3696 3744 7 3690 3696 9 3774 3777 1 3774 3780 2 3771 7290 27 3762 3771 16 3756 3762 6 3756 3774 7 3750 3756 9 3831 3834 1 3831 3837 2 3801 3807 6 3801 3819 6 3792 3801 6 3786 3792 6 3786 3831 7 3780 3786 9 3873 3876 1 3873 3879 2 3858 3861 1 3858 3864 2 3849 3858 7 3843 3849 6 3843 3873 7 3837 3843 9 3930 3933 1 3930 3936 2 3909 3918 6 3891 3897 6 3891 3909 6 3885 3891 6 3885 3930 7 3879 3885 9 3996 3999 1 3996 4002 2 3975 3984 30 3966 3975 6 3957 3966 6 3948 3957 6 3942 3948 6 3942 3996 7 3936 3942 9 4050 4053 1 4050 4056 2 4038 4044 38 4032 4038 23 4026 4032 23 4023 4026 24 4023 4044 39 4014 4023 26 4008 4014 6 4008 4050 7 4002 4008 9 4116 4119 1 4116 4122 2 4095 4104 30 4086 4095 6 4077 4086 6 4068 4077 6 4062 4068 6 4062 4116 7 4056 4062 9 4173 4176 1 4173 4179 2 4143 4149 6 4143 4161 6 4134 4143 6 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11 4641 4647 11 4632 4641 7 4623 4632 6 4617 4623 6 4617 4650 7 4611 4617 9 4692 4695 1 4692 4698 2 4686 4692 7 4677 4686 6 4668 4677 6 4659 4668 6 4656 4659 9 4656 4686 9 4743 4746 1 4743 4749 2 4728 4731 1 4728 4734 2 4719 4728 7 4710 4719 6 4704 4710 6 4704 4743 7 4698 4704 9 4776 4779 1 4776 4782 2 4761 4770 5 4755 4761 6 4755 4776 7 4749 4755 9 4812 4815 1 4812 4818 2 4803 4806 11 4803 4809 11 4794 4803 7 4788 4794 6 4788 4812 7 4782 4788 9 4854 4857 1 4854 4860 2 4848 4854 7 4839 4848 6 4830 4839 6 4821 4830 6 4818 4821 9 4818 4848 9 4887 4890 1 4887 4893 2 4872 4881 5 4866 4872 6 4866 4887 7 4860 4866 9 4935 4938 1 4935 4941 2 4905 4911 6 4905 4923 6 4899 4905 6 4899 4935 7 4893 4899 9 4980 4983 1 4980 4986 2 4971 4974 11 4971 4977 11 4962 4971 7 4953 4962 6 4947 4953 6 4947 4980 7 4941 4947 9 5022 5025 1 5022 5028 2 5016 5022 7 5007 5016 6 4998 5007 6 4989 4998 6 4986 4989 9 4986 5016 9 5064 5067 1 5064 5070 2 5058 5064 7 5049 5058 6 5040 5049 6 5031 5040 6 5028 5031 9 5028 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64 5523 5529 5532 64 5520 5523 5526 85 5517 5514 5520 88 5511 5508 5514 75 5508 5514 5517 74 5505 5508 5511 93 5502 5496 5505 97 5499 5496 5502 18 5499 5496 5505 97 5493 5490 5496 7 5493 5490 5550 8 5490 5496 5499 17 5490 5496 5502 17 5487 5484 5490 12 5484 5490 5493 13 5616 5622 5625 16 5610 5604 5613 55 5607 5604 5610 55 5607 5604 5613 55 5601 5595 5604 56 5598 5595 5601 57 5598 5595 5604 56 5595 5604 5607 58 5595 5604 5610 58 5595 5604 5613 58 5592 5586 5595 17 5589 5586 5592 18 5589 5586 5595 17 5586 5595 5598 59 5586 5595 5601 59 5583 5577 5586 17 5580 5577 5583 18 5580 5577 5586 17 5577 5586 5589 17 5577 5586 5592 17 5574 5568 5577 17 5571 5568 5574 18 5571 5568 5577 17 5568 5577 5580 17 5568 5577 5583 17 5565 5562 5568 7 5565 5562 5616 8 5562 5568 5571 17 5562 5568 5574 17 5559 5556 5562 12 5556 5562 5565 13 5673 5679 5682 16 5667 5661 5670 18 5664 5661 5667 18 5664 5661 5670 18 5655 5649 5658 18 5652 5649 5655 18 5652 5649 5658 18 5646 5643 5649 17 5646 5643 5661 17 5643 5649 5652 17 5643 5649 5655 17 5643 5649 5658 17 5643 5661 5664 17 5643 5661 5667 17 5643 5661 5670 17 5640 5634 5643 17 5637 5634 5640 18 5637 5634 5643 17 5634 5643 5646 17 5631 5628 5634 7 5631 5628 5673 8 5628 5634 5637 17 5628 5634 5640 17 5625 5622 5628 12 5622 5628 5631 13 5724 5718 5727 18 5721 5718 5724 18 5721 5718 5727 18 5712 5706 5715 18 5709 5706 5712 18 5709 5706 5715 18 5703 5700 5706 17 5703 5700 5718 17 5700 5706 5709 17 5700 5706 5712 17 5700 5706 5715 17 5700 5718 5721 17 5700 5718 5724 17 5700 5718 5727 17 5697 5691 5700 17 5694 5691 5697 18 5694 5691 5700 17 5691 5700 5703 17 5688 5685 5691 7 5688 5685 5730 8 5685 5691 5694 17 5685 5691 5697 17 5682 5679 5685 12 5679 5685 5688 13 5772 5778 5781 16 5769 5766 5772 8 5763 5757 5766 17 5760 5757 5763 18 5760 5757 5766 17 5757 5766 5769 7 5754 5748 5757 17 5751 5748 5754 18 5751 5748 5757 17 5748 5757 5760 17 5748 5757 5763 17 5745 5739 5748 7 5742 5739 5745 4 5742 5739 5748 7 5739 5748 5751 17 5739 5748 5754 17 5736 5739 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5937 5940 17 5919 5937 5943 17 5919 5937 5946 17 5916 5913 5919 7 5916 5913 5949 8 5913 5919 5922 17 5910 5907 5913 12 5907 5913 5916 13 6006 6012 6015 16 6000 5994 6003 18 5997 5994 6000 18 5997 5994 6003 18 5988 5982 5991 18 5985 5982 5988 18 5985 5982 5991 18 5979 5976 5982 17 5979 5976 5994 17 5976 5982 5985 17 5976 5982 5988 17 5976 5982 5991 17 5976 5994 5997 17 5976 5994 6000 17 5976 5994 6003 17 5973 5967 5976 17 5970 5967 5973 18 5970 5967 5976 17 5967 5976 5979 17 5964 5961 5967 7 5964 5961 6006 8 5961 5967 5970 17 5961 5967 5973 17 5958 5955 5961 12 5955 5961 5964 13 6030 6024 6033 3 6027 6024 6030 4 6027 6024 6033 3 6024 6033 6036 6 6021 6018 6024 7 6021 6018 6039 8 6018 6024 6027 7 6018 6024 6030 7 6015 6012 6018 12 6012 6018 6021 13 6081 6087 6090 16 6078 6075 6081 8 6072 6066 6075 17 6069 6066 6072 18 6069 6066 6075 17 6066 6075 6078 7 6063 6057 6066 17 6060 6057 6063 18 6060 6057 6066 17 6057 6066 6069 17 6057 6066 6072 17 6054 6048 6057 7 6051 6048 6054 4 6051 6048 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6501 6507 7 6489 6486 6492 7 6489 6486 6525 8 6486 6492 6495 17 6486 6492 6498 17 6483 6480 6486 12 6480 6486 6489 13 6582 6588 6591 16 6576 6570 6579 18 6573 6570 6576 18 6573 6570 6579 18 6564 6558 6567 18 6561 6558 6564 18 6561 6558 6567 18 6555 6552 6558 17 6555 6552 6570 17 6552 6558 6561 17 6552 6558 6564 17 6552 6558 6567 17 6552 6570 6573 17 6552 6570 6576 17 6552 6570 6579 17 6549 6543 6552 17 6546 6543 6549 18 6546 6543 6552 17 6543 6552 6555 17 6540 6537 6543 7 6540 6537 6582 8 6537 6543 6546 17 6537 6543 6549 17 6534 6531 6537 12 6531 6537 6540 13 6606 6600 6609 3 6603 6600 6606 4 6603 6600 6609 3 6600 6609 6612 6 6597 6594 6600 7 6597 6594 6615 8 6594 6600 6603 7 6594 6600 6606 7 6591 6588 6594 12 6588 6594 6597 13 6657 6663 6666 16 6654 6651 6657 8 6648 6642 6651 17 6645 6642 6648 18 6645 6642 6651 17 6642 6651 6654 7 6639 6633 6642 17 6636 6633 6639 18 6636 6633 6642 17 6633 6642 6645 17 6633 6642 6648 17 6630 6624 6633 7 6627 6624 6630 4 6627 6624 6633 7 6624 6633 6636 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6813 17 6804 6813 6816 17 6804 6813 6819 17 6801 6798 6804 7 6801 6798 6831 8 6798 6804 6807 17 6798 6804 6810 17 6795 6792 6798 12 6792 6798 6801 13 6882 6888 6891 16 6876 6873 6879 21 6867 6873 6876 16 6867 6873 6879 16 6864 6858 6867 22 6861 6858 6864 18 6861 6858 6867 22 6855 6849 6858 17 6852 6849 6855 18 6852 6849 6858 17 6849 6858 6861 17 6849 6858 6864 17 6846 6843 6849 7 6846 6843 6882 8 6843 6849 6852 17 6843 6849 6855 17 6840 6837 6843 12 6837 6843 6846 13 6954 6960 6963 16 6948 6945 6951 82 6942 6939 6945 64 6939 6945 6948 64 6936 6933 6939 64 6933 6939 6942 64 6930 6927 6933 64 6927 6933 6936 64 6924 6927 6930 85 6921 6918 6924 88 6915 6912 6918 75 6912 6918 6921 74 6909 6912 6915 93 6906 6900 6909 97 6903 6900 6906 18 6903 6900 6909 97 6897 6894 6900 7 6897 6894 6954 8 6894 6900 6903 17 6894 6900 6906 17 6891 6888 6894 12 6888 6894 6897 13 7014 7020 7023 16 7005 7002 7008 64 7002 7008 7011 64 6999 6996 7002 64 6996 7002 7005 64 6993 6990 6996 64 6990 6996 6999 64 6987 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7173 17 7164 7173 7176 7 7161 7155 7164 17 7158 7155 7161 18 7158 7155 7164 17 7155 7164 7167 17 7155 7164 7170 17 7152 7146 7155 7 7149 7146 7152 4 7149 7146 7155 7 7146 7155 7158 17 7146 7155 7161 17 7143 7146 7149 13 7143 7146 7152 13 7143 7173 7176 13 7197 7191 7200 8 7194 7191 7197 4 7194 7191 7200 8 7188 7185 7191 12 7185 7191 7194 13 7185 7191 7197 13 7242 7248 7251 16 7239 7236 7242 8 7233 7227 7236 17 7230 7227 7233 18 7230 7227 7236 17 7227 7236 7239 7 7224 7218 7227 17 7221 7218 7224 18 7221 7218 7227 17 7218 7227 7230 17 7218 7227 7233 17 7215 7209 7218 7 7212 7209 7215 4 7212 7209 7218 7 7209 7218 7221 17 7209 7218 7224 17 7206 7209 7212 13 7206 7209 7215 13 7206 7236 7239 13 7266 7260 7269 22 7263 7260 7266 18 7263 7260 7269 22 7257 7254 7260 7 7257 7254 7278 8 7254 7260 7263 17 7254 7260 7266 17 7251 7248 7254 12 7248 7254 7257 13 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 30 27 33 1 27 33 36 2 27 33 63 2 12 6 27 5 6 12 21 9 6 27 30 10 6 27 33 11 0 6 12 14 0 6 27 15 72 69 75 1 69 75 81 2 63 69 72 10 63 69 75 11 54 63 69 5 45 54 63 19 36 33 63 20 36 45 54 19 33 36 45 14 33 63 54 14 33 63 69 15 123 120 126 1 120 126 132 2 108 105 111 1 96 105 108 10 96 105 111 11 87 81 120 5 87 96 105 5 81 87 96 19 81 120 123 10 81 120 126 11 75 81 87 14 75 81 120 15 168 165 171 1 165 171 177 2 159 156 162 23 147 156 159 24 147 156 162 24 138 132 165 5 138 147 156 5 132 138 147 19 132 165 168 10 132 165 171 11 126 132 138 14 126 132 165 15 201 198 204 1 198 204 210 2 183 177 198 5 177 183 192 9 177 198 201 10 177 198 204 11 171 177 183 14 171 177 198 15 273 270 276 1 270 276 282 2 252 249 261 26 243 249 252 26 243 249 261 26 234 243 249 30 225 234 243 31 216 210 270 5 216 225 234 19 210 216 225 19 210 270 273 10 210 270 276 11 204 210 216 14 204 210 270 15 345 342 348 1 342 348 354 2 324 321 333 26 315 321 324 26 315 321 333 26 306 315 321 30 297 306 315 31 288 282 342 5 288 297 306 19 282 288 297 19 282 342 345 10 282 342 348 11 276 282 288 14 276 282 342 15 402 399 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70 5523 5520 5547 84 5523 5529 5535 70 5520 5523 5529 86 5520 5547 5541 87 5514 5520 5523 89 5514 5520 5547 90 5508 5505 5547 91 5508 5514 5520 92 5505 5508 5514 94 5505 5547 5520 95 5505 5547 5541 96 5496 5490 5550 5 5496 5505 5508 98 5496 5505 5547 99 5490 5496 5505 100 5490 5550 5553 10 5490 5550 5556 11 5484 5490 5496 14 5484 5490 5550 15 5619 5616 5622 1 5616 5622 5628 2 5586 5595 5604 60 5577 5586 5595 19 5568 5562 5616 5 5568 5577 5586 19 5562 5568 5577 19 5562 5616 5619 10 5562 5616 5622 11 5556 5562 5568 14 5556 5562 5616 15 5676 5673 5679 1 5673 5679 5685 2 5649 5643 5661 19 5634 5628 5673 5 5634 5643 5649 19 5634 5643 5661 19 5628 5634 5643 19 5628 5673 5676 10 5628 5673 5679 11 5622 5628 5634 14 5622 5628 5673 15 5733 5730 5736 1 5730 5736 5739 2 5730 5736 5766 2 5706 5700 5718 19 5691 5685 5730 5 5691 5700 5706 19 5691 5700 5718 19 5685 5691 5700 19 5685 5730 5733 10 5685 5730 5736 11 5679 5685 5691 14 5679 5685 5730 15 5775 5772 5778 1 5772 5778 5784 2 5766 5772 5775 10 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6186 6192 6213 15 6267 6264 6270 1 6264 6270 6276 2 6252 6249 6255 1 6240 6249 6252 10 6240 6249 6255 11 6231 6225 6264 5 6231 6240 6249 5 6225 6231 6240 19 6225 6264 6267 10 6225 6264 6270 11 6219 6225 6231 14 6219 6225 6264 15 6297 6294 6300 1 6294 6300 6306 2 6282 6276 6294 5 6276 6294 6297 10 6276 6294 6300 11 6270 6276 6282 14 6270 6276 6294 15 6348 6345 6351 1 6345 6351 6357 2 6321 6330 6333 62 6312 6306 6345 5 6312 6321 6330 63 6306 6312 6321 19 6306 6345 6348 10 6306 6345 6351 11 6300 6306 6312 14 6300 6306 6345 15 6384 6381 6387 1 6381 6387 6393 2 6375 6372 6378 23 6363 6357 6381 5 6363 6372 6375 24 6363 6372 6378 24 6357 6363 6372 5 6357 6381 6384 10 6357 6381 6387 11 6351 6357 6363 14 6351 6357 6381 15 6420 6417 6423 1 6417 6423 6429 2 6411 6408 6414 23 6399 6393 6417 5 6399 6408 6411 24 6399 6408 6414 24 6393 6399 6408 5 6393 6417 6420 10 6393 6417 6423 11 6387 6393 6399 14 6387 6393 6417 15 6477 6474 6480 1 6474 6480 6486 2 6450 6444 6462 19 6435 6429 6474 5 6435 6444 6450 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6669 6675 14 6663 6669 6693 15 6732 6729 6735 1 6729 6735 6741 2 6723 6720 6726 23 6711 6705 6729 5 6711 6720 6723 24 6711 6720 6726 24 6705 6711 6720 5 6705 6729 6732 10 6705 6729 6735 11 6699 6705 6711 14 6699 6705 6729 15 6789 6786 6792 1 6786 6792 6798 2 6753 6747 6765 19 6747 6741 6786 5 6747 6765 6774 19 6741 6747 6753 19 6741 6747 6765 19 6741 6786 6789 10 6741 6786 6792 11 6735 6741 6747 14 6735 6741 6786 15 6834 6831 6837 1 6831 6837 6843 2 6825 6822 6828 23 6813 6822 6825 24 6813 6822 6828 24 6804 6798 6831 5 6804 6813 6822 5 6798 6804 6813 19 6798 6831 6834 10 6798 6831 6837 11 6792 6798 6804 14 6792 6798 6831 15 6885 6882 6888 1 6882 6888 6894 2 6870 6867 6873 1 6858 6867 6870 10 6858 6867 6873 11 6849 6843 6882 5 6849 6858 6867 5 6843 6849 6858 19 6843 6882 6885 10 6843 6882 6888 11 6837 6843 6849 14 6837 6843 6882 15 6957 6954 6960 1 6954 6960 6966 2 6939 6945 6951 83 6933 6939 6945 70 6927 6924 6951 84 6927 6933 6939 70 6924 6927 6933 86 6924 6951 6945 87 6918 6924 6927 89 6918 6924 6951 90 6912 6909 6951 91 6912 6918 6924 92 6909 6912 6918 94 6909 6951 6924 95 6909 6951 6945 96 6900 6894 6954 5 6900 6909 6912 98 6900 6909 6951 99 6894 6900 6909 100 6894 6954 6957 10 6894 6954 6960 11 6888 6894 6900 14 6888 6894 6954 15 7017 7014 7020 1 7014 7020 7026 2 6996 7002 7008 70 6990 6996 7002 70 6984 6981 7008 70 6984 6990 6996 70 6981 6984 6990 70 6981 7008 7002 70 6972 6966 7014 5 6972 6981 6984 72 6972 6981 7008 72 6966 6972 6981 73 6966 7014 7017 10 6966 7014 7020 11 6960 6966 6972 14 6960 6966 7014 15 7059 7056 7062 1 7056 7062 7068 2 7038 7032 7050 9 7032 7026 7056 5 7026 7032 7038 19 7026 7032 7050 9 7026 7056 7059 10 7026 7056 7062 11 7020 7026 7032 14 7020 7026 7056 15 7104 7101 7107 1 7101 7107 7113 2 7095 7092 7098 23 7083 7092 7095 24 7083 7092 7098 24 7074 7068 7101 5 7074 7083 7092 5 7068 7074 7083 19 7068 7101 7104 10 7068 7101 7107 11 7062 7068 7074 14 7062 7068 7101 15 7140 7137 7143 1 7137 7143 7146 2 7137 7143 7173 2 7131 7128 7134 23 7119 7113 7137 5 7119 7128 7131 24 7119 7128 7134 24 7113 7119 7128 5 7113 7137 7140 10 7113 7137 7143 11 7107 7113 7119 14 7107 7113 7137 15 7182 7179 7185 1 7179 7185 7191 2 7173 7179 7182 10 7173 7179 7185 11 7164 7173 7179 5 7155 7164 7173 19 7146 7143 7173 20 7146 7155 7164 19 7143 7146 7155 14 7143 7173 7164 14 7143 7173 7179 15 7203 7200 7206 1 7200 7206 7209 2 7200 7206 7236 2 7191 7200 7203 10 7191 7200 7206 11 7185 7191 7200 15 7245 7242 7248 1 7242 7248 7254 2 7236 7242 7245 10 7236 7242 7248 11 7227 7236 7242 5 7218 7227 7236 19 7209 7206 7236 20 7209 7218 7227 19 7206 7209 7218 14 7206 7236 7227 14 7206 7236 7242 15 7272 7269 7275 23 7260 7254 7278 5 7260 7269 7272 24 7260 7269 7275 24 7254 7260 7269 5 7254 7278 7281 10 7248 7254 7260 14 7248 7254 7278 15 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 27 33 36 39 2 27 33 36 42 2 27 33 63 66 2 18 12 6 27 10 18 12 21 24 11 15 12 6 27 10 15 12 21 24 11 9 6 12 15 10 9 6 12 18 10 9 6 12 21 14 9 6 -12 21 15 9 6 27 30 16 9 6 -27 30 17 9 6 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294 10 402 399 405 408 3 402 399 -405 408 22 399 405 411 414 2 384 375 369 387 18 381 375 369 387 18 378 375 369 387 18 375 369 387 390 18 375 369 387 393 18 375 369 387 396 18 372 369 375 378 23 372 369 375 381 23 372 369 375 384 23 372 369 387 390 23 372 369 387 393 23 372 369 387 396 23 366 360 354 399 10 366 360 369 372 23 366 360 369 375 18 366 360 369 387 18 363 360 354 399 10 363 360 369 372 23 363 360 369 375 18 363 360 369 387 18 360 369 375 378 18 360 369 375 381 18 360 369 375 384 18 360 369 387 390 18 360 369 387 393 18 360 369 387 396 18 357 354 360 363 10 357 354 360 366 10 357 354 360 369 10 357 354 399 402 16 357 354 -399 402 17 357 354 399 405 2 354 360 369 372 18 354 399 405 408 1 351 348 354 357 2 351 348 354 360 2 351 348 354 399 2 348 354 360 363 10 348 354 360 366 10 435 432 438 441 3 435 432 -438 441 22 432 438 444 447 2 423 417 411 432 10 423 417 426 429 11 420 417 411 432 10 420 417 426 429 11 414 411 417 420 10 414 411 417 423 10 414 411 417 426 14 414 411 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2055 2109 10 2067 2061 2070 2073 23 2067 2061 2070 2076 23 2067 2061 2070 2079 18 2064 2061 2055 2109 10 2064 2061 2070 2073 23 2064 2061 2070 2076 23 2064 2061 2070 2079 18 2061 2070 2079 2082 18 2061 2070 2079 2085 18 2058 2055 2061 2064 10 2058 2055 2061 2067 10 2058 2055 2061 2070 10 2058 2055 2109 2112 16 2058 2055 -2109 2112 17 2058 2055 2109 2115 2 2055 2061 2070 2073 18 2055 2061 2070 2076 18 2055 2109 2115 2118 1 2052 2049 2055 2058 2 2052 2049 2055 2061 2 2052 2049 2055 2109 2 2049 2055 2061 2064 10 2049 2055 2061 2067 10 2133 2130 2136 2139 3 2133 2130 -2136 2139 22 2130 2136 2142 2145 2 2127 2121 2130 2133 16 2127 2121 -2130 2133 17 2127 2121 2130 2136 2 2124 2121 2130 2133 16 2124 2121 -2130 2133 17 2124 2121 2130 2136 2 2121 2130 2136 2139 1 2118 2115 2121 2124 2 2118 2115 2121 2127 2 2118 2115 2121 2130 2 2163 2160 2166 2169 3 2163 2160 -2166 2169 22 2160 2166 2172 2175 2 2154 2148 2142 2160 10 2154 2148 2157 7287 28 2151 2148 2142 2160 10 2151 2148 2157 7287 28 2145 2142 2148 2151 10 2145 2142 2148 2154 10 2145 2142 2148 2157 10 2145 2142 2160 2163 16 2145 2142 -2160 2163 17 2145 2142 2160 2166 2 2142 2160 2166 2169 1 2139 2136 2142 2145 2 2139 2136 2142 2148 2 2139 2136 2142 2160 2 2136 2142 2148 2151 10 2136 2142 2148 2154 10 2229 2226 2232 2235 3 2229 2226 -2232 2235 22 2226 2232 2238 2241 2 2211 2205 2214 2217 10 2211 2205 2214 2220 10 2211 2205 2214 2223 10 2208 2205 2214 2217 10 2208 2205 2214 2220 10 2208 2205 2214 2223 10 2202 2196 2205 2208 10 2202 2196 2205 2211 10 2202 2196 2205 2214 10 2199 2196 2205 2208 10 2199 2196 2205 2211 10 2199 2196 2205 2214 10 2196 2205 2214 2217 10 2196 2205 2214 2220 10 2196 2205 2214 2223 10 2193 2187 2196 2199 23 2193 2187 2196 2202 23 2193 2187 2196 2205 18 2190 2187 2196 2199 23 2190 2187 2196 2202 23 2190 2187 2196 2205 18 2187 2196 2205 2208 10 2187 2196 2205 2211 10 2184 2178 2172 2226 10 2184 2178 2187 2190 23 2184 2178 2187 2193 23 2184 2178 2187 2196 18 2181 2178 2172 2226 10 2181 2178 2187 2190 23 2181 2178 2187 2193 23 2181 2178 2187 2196 18 2178 2187 2196 2199 18 2178 2187 2196 2202 18 2175 2172 2178 2181 10 2175 2172 2178 2184 10 2175 2172 2178 2187 10 2175 2172 2226 2229 16 2175 2172 -2226 2229 17 2175 2172 2226 2232 2 2172 2178 2187 2190 18 2172 2178 2187 2193 18 2172 2226 2232 2235 1 2169 2166 2172 2175 2 2169 2166 2172 2178 2 2169 2166 2172 2226 2 2166 2172 2178 2181 10 2166 2172 2178 2184 10 2301 2298 2304 2307 3 2301 2298 -2304 2307 22 2298 2304 2310 2313 2 2286 2280 2277 2289 27 2283 2280 2277 2289 27 2280 2277 2289 2292 27 2280 2277 2289 2295 27 2274 2271 2277 2280 27 2274 2271 2277 2289 27 2271 2277 2280 2283 27 2271 2277 2280 2286 27 2271 2277 2289 2292 27 2271 2277 2289 2295 27 2268 2262 2271 2274 15 2268 2262 2271 2277 15 2265 2262 2271 2274 15 2265 2262 2271 2277 15 2259 2253 2262 2265 10 2259 2253 2262 2268 10 2259 2253 2262 2271 10 2256 2253 2262 2265 10 2256 2253 2262 2268 10 2256 2253 2262 2271 10 2253 2262 2271 2274 15 2250 2244 2238 2298 10 2250 2244 2253 2256 23 2250 2244 2253 2259 23 2250 2244 2253 2262 18 2247 2244 2238 2298 10 2247 2244 2253 2256 23 2247 2244 2253 2259 23 2247 2244 2253 2262 18 2244 2253 2262 2265 10 2244 2253 2262 2268 10 2241 2238 2244 2247 10 2241 2238 2244 2250 10 2241 2238 2244 2253 10 2241 2238 2298 2301 16 2241 2238 -2298 2301 17 2241 2238 2298 2304 2 2238 2244 2253 2256 18 2238 2244 2253 2259 18 2238 2298 2304 2307 1 2235 2232 2238 2241 2 2235 2232 2238 2244 2 2235 2232 2238 2298 2 2232 2238 2244 2247 10 2232 2238 2244 2250 10 2367 2364 2370 2373 3 2367 2364 -2370 2373 22 2364 2370 2376 2379 2 2349 2343 2352 2355 10 2349 2343 2352 2358 10 2349 2343 2352 2361 10 2346 2343 2352 2355 10 2346 2343 2352 2358 10 2346 2343 2352 2361 10 2340 2334 2343 2346 10 2340 2334 2343 2349 10 2340 2334 2343 2352 10 2337 2334 2343 2346 10 2337 2334 2343 2349 10 2337 2334 2343 2352 10 2334 2343 2352 2355 10 2334 2343 2352 2358 10 2334 2343 2352 2361 10 2331 2325 2334 2337 23 2331 2325 2334 2340 23 2331 2325 2334 2343 18 2328 2325 2334 2337 23 2328 2325 2334 2340 23 2328 2325 2334 2343 18 2325 2334 2343 2346 10 2325 2334 2343 2349 10 2322 2316 2310 2364 10 2322 2316 2325 2328 23 2322 2316 2325 2331 23 2322 2316 2325 2334 18 2319 2316 2310 2364 10 2319 2316 2325 2328 23 2319 2316 2325 2331 23 2319 2316 2325 2334 18 2316 2325 2334 2337 18 2316 2325 2334 2340 18 2313 2310 2316 2319 10 2313 2310 2316 2322 10 2313 2310 2316 2325 10 2313 2310 2364 2367 16 2313 2310 -2364 2367 17 2313 2310 2364 2370 2 2310 2316 2325 2328 18 2310 2316 2325 2331 18 2310 2364 2370 2373 1 2307 2304 2310 2313 2 2307 2304 2310 2316 2 2307 2304 2310 2364 2 2304 2310 2316 2319 10 2304 2310 2316 2322 10 2409 2406 2412 2415 3 2409 2406 -2412 2415 22 2406 2412 2418 2421 2 2397 2388 2382 2400 14 2397 2388 -2382 2400 15 2394 2388 2382 2400 14 2394 2388 -2382 2400 15 2391 2388 2382 2400 14 2391 2388 -2382 2400 15 2388 2382 2400 2403 14 2388 2382 -2400 2403 18 2385 2382 2376 2406 10 2385 2382 2388 2391 10 2385 2382 2388 2394 10 2385 2382 2388 2397 10 2385 2382 2400 2403 11 2379 2376 2382 2385 10 2379 2376 2382 2388 10 2379 2376 2382 2400 14 2379 2376 -2382 2400 15 2379 2376 2406 2409 16 2379 2376 -2406 2409 17 2379 2376 2406 2412 2 2376 2382 2388 2391 18 2376 2382 2388 2394 18 2376 2382 2388 2397 18 2376 2382 2400 2403 14 2376 2382 -2400 2403 18 2376 2406 2412 2415 1 2373 2370 2376 2379 2 2373 2370 2376 2382 2 2373 2370 2376 2406 2 2370 2376 2382 2385 10 2451 2448 2454 2457 3 2451 2448 -2454 2457 22 2448 2454 2460 2463 2 2448 2454 2460 2466 2 2436 2433 2439 2442 3 2436 2433 -2439 2442 22 2436 2433 2439 2445 3 2436 2433 -2439 2445 22 2430 2424 2418 2448 10 2430 2424 2433 2436 16 2430 2424 -2433 2436 2 2430 2424 -2433 2436 17 2430 2424 2433 2439 2 2427 2424 2418 2448 10 2427 2424 2433 2436 16 2427 2424 -2433 2436 2 2427 2424 -2433 2436 17 2427 2424 2433 2439 2 2424 2433 2439 2442 1 2424 2433 2439 2445 1 2421 2418 2424 2427 10 2421 2418 2424 2430 10 2421 2418 2424 2433 10 2421 2418 2448 2451 16 2421 2418 -2448 2451 17 2421 2418 2448 2454 2 2418 2448 2454 2457 1 2415 2412 2418 2421 2 2415 2412 2418 2424 2 2415 2412 2418 2448 2 2412 2418 2424 2427 10 2412 2418 2424 2430 10 2472 2469 2475 2478 3 2472 2469 -2475 2478 22 2469 2475 2481 2484 2 2469 2475 2481 2487 2 2466 2460 2469 2472 16 2466 2460 -2469 2472 17 2466 2460 2469 2475 2 2463 2460 2469 2472 16 2463 2460 -2469 2472 17 2463 2460 2469 2475 2 2460 2469 2475 2478 1 2457 2454 2460 2463 2 2457 2454 2460 2466 2 2457 2454 2460 2469 2 2493 2490 2496 2499 3 2493 2490 -2496 2499 22 2490 2496 2502 2505 2 2487 2481 2490 2493 16 2487 2481 -2490 2493 17 2487 2481 2490 2496 2 2484 2481 2490 2493 16 2484 2481 -2490 2493 17 2484 2481 2490 2496 2 2481 2490 2496 2499 1 2478 2475 2481 2484 2 2478 2475 2481 2487 2 2478 2475 2481 2490 2 2520 2526 2529 2532 2 2520 2526 2529 2535 2 2520 2526 2556 2559 2 2514 2508 2502 2520 10 2514 2508 2517 7287 28 2511 2508 2502 2520 10 2511 2508 2517 7287 28 2505 2502 2508 2511 10 2505 2502 2508 2514 10 2505 2502 2508 2517 10 2505 2502 2520 2523 16 2505 2502 -2520 2523 17 2505 2502 2520 2526 2 2499 2496 2502 2505 2 2499 2496 2502 2508 2 2499 2496 2502 2520 2 2496 2502 2508 2511 10 2496 2502 2508 2514 10 2565 2562 2568 2571 3 2565 2562 -2568 2571 22 2562 2568 2574 2577 2 2559 2556 2562 2565 16 2559 2556 -2562 2565 17 2559 2556 2562 2568 2 2556 2562 2568 2571 1 2553 2547 2556 2559 10 2553 2547 2556 2562 10 2550 2547 2556 2559 10 2550 2547 2556 2562 10 2544 2538 2547 2550 23 2544 2538 2547 2553 23 2544 2538 2547 2556 18 2541 2538 2547 2550 23 2541 2538 2547 2553 23 2541 2538 2547 2556 18 2538 2547 2556 2559 10 2535 2529 2526 2556 2 2535 2529 2538 2541 10 2535 2529 2538 2544 10 2535 2529 2538 2547 10 2532 2529 2526 2556 2 2532 2529 2538 2541 10 2532 2529 2538 2544 10 2532 2529 2538 2547 10 2529 2526 2556 2559 2 2529 2538 2547 2550 18 2529 2538 2547 2553 18 2526 2529 2538 2541 10 2526 2529 2538 2544 10 2526 2556 2547 2550 10 2526 2556 2547 2553 10 2613 2610 2616 2619 3 2613 2610 -2616 2619 22 2610 2616 2622 2625 2 2595 2586 2580 2598 18 2592 2586 2580 2598 18 2589 2586 2580 2598 18 2586 2580 2598 2601 18 2586 2580 2598 2604 18 2586 2580 2598 2607 18 2583 2580 2574 2610 10 2583 2580 2586 2589 23 2583 2580 2586 2592 23 2583 2580 2586 2595 23 2583 2580 2598 2601 23 2583 2580 2598 2604 23 2583 2580 2598 2607 23 2577 2574 2580 2583 10 2577 2574 2580 2586 10 2577 2574 2580 2598 10 2577 2574 2610 2613 16 2577 2574 -2610 2613 17 2577 2574 2610 2616 2 2574 2580 2586 2589 18 2574 2580 2586 2592 18 2574 2580 2586 2595 18 2574 2580 2598 2601 18 2574 2580 2598 2604 18 2574 2580 2598 2607 18 2574 2610 2616 2619 1 2571 2568 2574 2577 2 2571 2568 2574 2580 2 2571 2568 2574 2610 2 2568 2574 2580 2583 10 2643 2640 2646 2649 3 2643 2640 -2646 2649 22 2640 2646 2652 2655 2 2634 2628 2622 2640 10 2634 2628 2637 7287 28 2631 2628 2622 2640 10 2631 2628 2637 7287 28 2625 2622 2628 2631 10 2625 2622 2628 2634 10 2625 2622 2628 2637 10 2625 2622 2640 2643 16 2625 2622 -2640 2643 17 2625 2622 2640 2646 2 2622 2640 2646 2649 1 2619 2616 2622 2625 2 2619 2616 2622 2628 2 2619 2616 2622 2640 2 2616 2622 2628 2631 10 2616 2622 2628 2634 10 2709 2706 2712 2715 3 2709 2706 -2712 2715 22 2706 2712 2718 2721 2 2691 2685 2694 2697 10 2691 2685 2694 2700 10 2691 2685 2694 2703 10 2688 2685 2694 2697 10 2688 2685 2694 2700 10 2688 2685 2694 2703 10 2682 2676 2685 2688 10 2682 2676 2685 2691 10 2682 2676 2685 2694 10 2679 2676 2685 2688 10 2679 2676 2685 2691 10 2679 2676 2685 2694 10 2676 2685 2694 2697 10 2676 2685 2694 2700 10 2676 2685 2694 2703 10 2673 2667 2676 2679 23 2673 2667 2676 2682 23 2673 2667 2676 2685 18 2670 2667 2676 2679 23 2670 2667 2676 2682 23 2670 2667 2676 2685 18 2667 2676 2685 2688 10 2667 2676 2685 2691 10 2664 2658 2652 2706 10 2664 2658 2667 2670 23 2664 2658 2667 2673 23 2664 2658 2667 2676 18 2661 2658 2652 2706 10 2661 2658 2667 2670 23 2661 2658 2667 2673 23 2661 2658 2667 2676 18 2658 2667 2676 2679 18 2658 2667 2676 2682 18 2655 2652 2658 2661 10 2655 2652 2658 2664 10 2655 2652 2658 2667 10 2655 2652 2706 2709 16 2655 2652 -2706 2709 17 2655 2652 2706 2712 2 2652 2658 2667 2670 18 2652 2658 2667 2673 18 2652 2706 2712 2715 1 2649 2646 2652 2655 2 2649 2646 2652 2658 2 2649 2646 2652 2706 2 2646 2652 2658 2661 10 2646 2652 2658 2664 10 2760 2757 2763 2766 3 2760 2757 -2763 2766 22 2757 2763 2769 2772 2 2745 2742 2748 2751 3 2745 2742 -2748 2751 22 2745 2742 2748 2754 3 2745 2742 -2748 2754 22 2739 2733 2742 2745 16 2739 2733 -2742 2745 2 2739 2733 -2742 2745 17 2739 2733 2742 2748 2 2736 2733 2742 2745 16 2736 2733 -2742 2745 2 2736 2733 -2742 2745 17 2736 2733 2742 2748 2 2733 2742 2748 2751 1 2733 2742 2748 2754 1 2730 2724 2718 2757 10 2730 2724 2733 2736 23 2730 2724 2733 2739 23 2730 2724 2733 2742 10 2727 2724 2718 2757 10 2727 2724 2733 2736 23 2727 2724 2733 2739 23 2727 2724 2733 2742 10 2721 2718 2724 2727 10 2721 2718 2724 2730 10 2721 2718 2724 2733 10 2721 2718 2757 2760 16 2721 2718 -2757 2760 17 2721 2718 2757 2763 2 2718 2724 2733 2736 18 2718 2724 2733 2739 18 2718 2757 2763 2766 1 2715 2712 2718 2721 2 2715 2712 2718 2724 2 2715 2712 2718 2757 2 2712 2718 2724 2727 10 2712 2718 2724 2730 10 2817 2814 2820 2823 3 2817 2814 -2820 2823 22 2814 2820 2826 2829 2 2799 2790 2784 2802 18 2796 2790 2784 2802 18 2793 2790 2784 2802 18 2790 2784 2802 2805 18 2790 2784 2802 2808 18 2790 2784 2802 2811 18 2787 2784 2790 2793 23 2787 2784 2790 2796 23 2787 2784 2790 2799 23 2787 2784 2802 2805 23 2787 2784 2802 2808 23 2787 2784 2802 2811 23 2781 2775 2769 2814 10 2781 2775 2784 2787 23 2781 2775 2784 2790 18 2781 2775 2784 2802 18 2778 2775 2769 2814 10 2778 2775 2784 2787 23 2778 2775 2784 2790 18 2778 2775 2784 2802 18 2775 2784 2790 2793 18 2775 2784 2790 2796 18 2775 2784 2790 2799 18 2775 2784 2802 2805 18 2775 2784 2802 2808 18 2775 2784 2802 2811 18 2772 2769 2775 2778 10 2772 2769 2775 2781 10 2772 2769 2775 2784 10 2772 2769 2814 2817 16 2772 2769 -2814 2817 17 2772 2769 2814 2820 2 2769 2775 2784 2787 18 2769 2814 2820 2823 1 2766 2763 2769 2772 2 2766 2763 2769 2775 2 2766 2763 2769 2814 2 2763 2769 2775 2778 10 2763 2769 2775 2781 10 2874 2871 2877 2880 3 2874 2871 -2877 2880 22 2871 2877 2883 2886 2 2856 2850 2859 2862 23 2856 2850 2859 2865 23 2856 2850 2859 2868 23 2853 2850 2859 2862 23 2853 2850 2859 2865 23 2853 2850 2859 2868 23 2847 2838 2832 2850 18 2844 2838 2832 2850 18 2841 2838 2832 2850 18 2838 2832 2850 2853 18 2838 2832 2850 2856 18 2835 2832 2826 2871 10 2835 2832 2838 2841 23 2835 2832 2838 2844 23 2835 2832 2838 2847 23 2835 2832 2850 2853 23 2835 2832 2850 2856 23 2835 2832 2850 2859 18 2832 2850 2859 2862 18 2832 2850 2859 2865 18 2832 2850 2859 2868 18 2829 2826 2832 2835 10 2829 2826 2832 2838 10 2829 2826 2832 2850 10 2829 2826 2871 2874 16 2829 2826 -2871 2874 17 2829 2826 2871 2877 2 2826 2832 2838 2841 18 2826 2832 2838 2844 18 2826 2832 2838 2847 18 2826 2832 2850 2853 18 2826 2832 2850 2856 18 2826 2871 2877 2880 1 2823 2820 2826 2829 2 2823 2820 2826 2832 2 2823 2820 2826 2871 2 2820 2826 2832 2835 10 2904 2901 2907 2910 3 2904 2901 -2907 2910 22 2901 2907 2913 2916 2 2898 2889 2883 2901 10 2895 2889 2883 2901 10 2892 2889 2883 2901 10 2886 2883 2889 2892 10 2886 2883 2889 2895 10 2886 2883 2889 2898 10 2886 2883 2901 2904 16 2886 2883 -2901 2904 17 2886 2883 2901 2907 2 2883 2901 2907 2910 1 2880 2877 2883 2886 2 2880 2877 2883 2889 2 2880 2877 2883 2901 2 2877 2883 2889 2892 10 2877 2883 2889 2895 10 2877 2883 2889 2898 10 2961 2958 2964 2967 3 2961 2958 -2964 2967 22 2958 2964 2970 2973 2 2943 2934 2928 2946 18 2940 2934 2928 2946 18 2937 2934 2928 2946 18 2934 2928 2946 2949 18 2934 2928 2946 2952 18 2934 2928 2946 2955 18 2931 2928 2934 2937 23 2931 2928 2934 2940 23 2931 2928 2934 2943 23 2931 2928 2946 2949 23 2931 2928 2946 2952 23 2931 2928 2946 2955 23 2925 2919 2913 2958 10 2925 2919 2928 2931 23 2925 2919 2928 2934 18 2925 2919 2928 2946 18 2922 2919 2913 2958 10 2922 2919 2928 2931 23 2922 2919 2928 2934 18 2922 2919 2928 2946 18 2919 2928 2934 2937 18 2919 2928 2934 2940 18 2919 2928 2934 2943 18 2919 2928 2946 2949 18 2919 2928 2946 2952 18 2919 2928 2946 2955 18 2916 2913 2919 2922 10 2916 2913 2919 2925 10 2916 2913 2919 2928 10 2916 2913 2958 2961 16 2916 2913 -2958 2961 17 2916 2913 2958 2964 2 2913 2919 2928 2931 18 2913 2958 2964 2967 1 2910 2907 2913 2916 2 2910 2907 2913 2919 2 2910 2907 2913 2958 2 2907 2913 2919 2922 10 2907 2913 2919 2925 10 2994 2991 2997 3000 3 2994 2991 -2997 3000 22 2991 2997 3003 3006 2 2982 2976 2970 2991 10 2982 2976 2985 2988 28 2979 2976 2970 2991 10 2979 2976 2985 2988 28 2973 2970 2976 2979 10 2973 2970 2976 2982 10 2973 2970 2976 2985 10 2973 2970 2991 2994 16 2973 2970 -2991 2994 17 2973 2970 2991 2997 2 2970 2976 2985 2988 28 2970 2991 2997 3000 1 2967 2964 2970 2973 2 2967 2964 2970 2976 2 2967 2964 2970 2991 2 2964 2970 2976 2979 10 2964 2970 2976 2982 10 3027 3024 3030 3033 3 3027 3024 -3030 3033 22 3024 3030 3036 3039 2 3015 3009 3003 3024 10 3015 3009 3018 3021 28 3012 3009 3003 3024 10 3012 3009 3018 3021 28 3006 3003 3009 3012 10 3006 3003 3009 3015 10 3006 3003 3009 3018 10 3006 3003 3024 3027 16 3006 3003 -3024 3027 17 3006 3003 3024 3030 2 3003 3009 3018 3021 28 3003 3024 3030 3033 1 3000 2997 3003 3006 2 3000 2997 3003 3009 2 3000 2997 3003 3024 2 2997 3003 3009 3012 10 2997 3003 3009 3015 10 3090 3087 3093 3096 3 3090 3087 -3093 3096 22 3087 3093 3099 3102 2 3078 3075 3081 3084 35 3072 3069 3066 3075 36 3069 3066 3075 3078 35 3066 3075 3081 3084 35 3063 3060 3066 3069 35 3063 3060 3066 3075 35 3060 3066 3069 3072 36 3060 3066 3075 3078 35 3057 3054 3051 3081 35 3057 3054 3060 3063 35 3057 3054 3060 3066 35 3054 3051 3081 3084 35 3051 3054 3060 3063 35 3051 3081 3075 3078 35 3048 3042 3036 3087 10 3048 3042 3051 3054 2 3048 3042 3051 3081 2 3045 3042 3036 3087 10 3045 3042 3051 3054 2 3045 3042 3051 3081 2 3042 3051 3054 3057 35 3042 3051 3081 3084 35 3039 3036 3042 3045 10 3039 3036 3042 3048 10 3039 3036 3042 3051 10 3039 3036 3087 3090 16 3039 3036 -3087 3090 17 3039 3036 3087 3093 2 3036 3087 3093 3096 1 3033 3030 3036 3039 2 3033 3030 3036 3042 2 3033 3030 3036 3087 2 3030 3036 3042 3045 10 3030 3036 3042 3048 10 3141 3138 3144 3147 3 3141 3138 -3144 3147 22 3138 3144 3150 3153 2 3135 3132 3129 7290 27 3126 3123 3129 3132 30 3126 3123 3129 7290 30 3123 3129 3132 3135 27 3120 3117 3114 3132 31 3120 3117 3123 3126 32 3120 3117 3123 3129 32 3117 3114 3132 3135 33 3114 3117 3123 3126 32 3111 3105 3099 3138 10 3111 3105 3114 3117 2 3111 3105 3114 3132 2 3108 3105 3099 3138 10 3108 3105 3114 3117 2 3108 3105 3114 3132 2 3105 3114 3117 3120 31 3105 3114 3132 3135 33 3102 3099 3105 3108 10 3102 3099 3105 3111 10 3102 3099 3105 3114 10 3102 3099 3138 3141 16 3102 3099 -3138 3141 17 3102 3099 3138 3144 2 3099 3138 3144 3147 1 3096 3093 3099 3102 2 3096 3093 3099 3105 2 3096 3093 3099 3138 2 3093 3099 3105 3108 10 3093 3099 3105 3111 10 3171 3168 3174 3177 3 3171 3168 -3174 3177 22 3168 3174 3180 3183 2 3165 3156 3150 3168 10 3162 3156 3150 3168 10 3159 3156 3150 3168 10 3153 3150 3156 3159 10 3153 3150 3156 3162 10 3153 3150 3156 3165 10 3153 3150 3168 3171 16 3153 3150 -3168 3171 17 3153 3150 3168 3174 2 3150 3168 3174 3177 1 3147 3144 3150 3153 2 3147 3144 3150 3156 2 3147 3144 3150 3168 2 3144 3150 3156 3159 10 3144 3150 3156 3162 10 3144 3150 3156 3165 10 3237 3234 3240 3243 3 3237 3234 -3240 3243 22 3234 3240 3246 3249 2 3219 3213 3222 3225 10 3219 3213 3222 3228 10 3219 3213 3222 3231 10 3216 3213 3222 3225 10 3216 3213 3222 3228 10 3216 3213 3222 3231 10 3210 3204 3213 3216 10 3210 3204 3213 3219 10 3210 3204 3213 3222 10 3207 3204 3213 3216 10 3207 3204 3213 3219 10 3207 3204 3213 3222 10 3204 3213 3222 3225 10 3204 3213 3222 3228 10 3204 3213 3222 3231 10 3201 3195 3204 3207 23 3201 3195 3204 3210 23 3201 3195 3204 3213 18 3198 3195 3204 3207 23 3198 3195 3204 3210 23 3198 3195 3204 3213 18 3195 3204 3213 3216 10 3195 3204 3213 3219 10 3192 3186 3180 3234 10 3192 3186 3195 3198 23 3192 3186 3195 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3915 18 3894 3891 3885 3930 10 3894 3891 3897 3900 23 3894 3891 3897 3903 23 3894 3891 3897 3906 23 3894 3891 3909 3912 23 3894 3891 3909 3915 23 3894 3891 3909 3918 18 3891 3909 3918 3921 18 3891 3909 3918 3924 18 3891 3909 3918 3927 18 3888 3885 3891 3894 10 3888 3885 3891 3897 10 3888 3885 3891 3909 10 3888 3885 3930 3933 16 3888 3885 -3930 3933 17 3888 3885 3930 3936 2 3885 3891 3897 3900 18 3885 3891 3897 3903 18 3885 3891 3897 3906 18 3885 3891 3909 3912 18 3885 3891 3909 3915 18 3885 3930 3936 3939 1 3882 3879 3885 3888 2 3882 3879 3885 3891 2 3882 3879 3885 3930 2 3879 3885 3891 3894 10 3999 3996 4002 4005 3 3999 3996 -4002 4005 22 3996 4002 4008 4011 2 3981 3975 3984 3987 10 3981 3975 3984 3990 10 3981 3975 3984 3993 10 3978 3975 3984 3987 10 3978 3975 3984 3990 10 3978 3975 3984 3993 10 3972 3966 3975 3978 10 3972 3966 3975 3981 10 3972 3966 3975 3984 10 3969 3966 3975 3978 10 3969 3966 3975 3981 10 3969 3966 3975 3984 10 3966 3975 3984 3987 10 3966 3975 3984 3990 10 3966 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2013 2014 2015 2016 2017 2026 2009 2010 2011 2012 2014 2015 2016 2010 2011 2012 2013 2014 2015 2016 2011 2012 2013 2014 2012 2013 2014 2013 2014 0 2015 2016 2017 2018 2019 2020 2023 2026 2027 2028 2016 2017 2026 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2019 2020 2021 2022 2023 2026 2020 2021 2022 2023 2026 2021 2022 2023 2024 2025 2026 2027 2028 2022 2023 2024 2025 2026 2023 2024 2025 2026 2024 2025 2026 2027 2028 2029 2030 2025 2026 2027 2028 2026 2027 2028 2027 2028 2029 2030 2031 2032 2028 2029 2030 2029 2030 2031 2032 2033 2034 2047 2030 2031 2032 2031 2032 2033 2034 2035 2036 2037 2047 2048 2049 2032 2033 2034 2047 2033 2034 2035 2036 2037 2038 2039 2043 2047 2048 2049 2050 2059 2034 2035 2036 2037 2047 2048 2049 2035 2036 2037 2038 2039 2040 2041 2042 2043 2044 2045 2046 2047 2048 2049 2036 2037 2038 2039 2043 2047 2037 2038 2039 2043 2047 2038 2039 2040 2041 2042 2043 2044 2045 2046 2047 2039 2040 2041 2042 2043 2044 2045 2046 2040 2041 2042 2043 2044 2045 2046 2041 2042 2043 2042 2043 2043 2044 2045 2046 2045 2046 2046 0 2048 2049 2050 2051 2052 2053 2056 2059 2060 2061 2049 2050 2059 2050 2051 2052 2053 2054 2055 2056 2057 2058 2059 2060 2061 2062 2063 2051 2052 2053 2054 2055 2056 2057 2058 2059 2060 2061 2052 2053 2054 2055 2056 2059 2053 2054 2055 2056 2059 2054 2055 2056 2057 2058 2059 2060 2061 2055 2056 2057 2058 2059 2056 2057 2058 2059 2057 2058 2059 2060 2061 2062 2063 2058 2059 2060 2061 2059 2060 2061 2060 2061 2062 2063 2064 2065 2061 2062 2063 2062 2063 2064 2065 2066 2067 2072 2063 2064 2065 2064 2065 2066 2067 2068 2069 2070 2072 2073 2074 2065 2066 2067 2072 2066 2067 2068 2069 2070 2071 2072 2073 2074 2075 2076 2067 2068 2069 2070 2072 2073 2074 2068 2069 2070 2071 2072 2073 2074 2069 2070 2071 2072 2070 2071 2072 2071 2072 0 2073 2074 2075 2076 2077 2078 2089 2074 2075 2076 2075 2076 2077 2078 2079 2080 2081 2089 2090 2091 2076 2077 2078 2089 2077 2078 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2115 2113 2114 2115 2114 2115 2115 0 2117 2118 2119 2120 2121 2122 2128 2118 2119 2120 2119 2120 2121 2122 2123 2124 2125 2128 2129 2130 2120 2121 2122 2128 2121 2122 2123 2124 2125 2126 2127 2128 2129 2130 2131 2132 2122 2123 2124 2125 2128 2129 2130 2123 2124 2125 2126 2127 2128 2129 2130 2124 2125 2126 2127 2128 2125 2126 2127 2128 2126 2127 2128 2127 0 2129 2130 2131 2132 2133 2134 2140 2130 2131 2132 2131 2132 2133 2134 2135 2136 2137 2140 2141 2142 2132 2133 2134 2140 2133 2134 2135 2136 2137 2138 2139 2140 2141 2142 2143 2144 2134 2135 2136 2137 2140 2141 2142 2135 2136 2137 2138 2139 2140 2141 2142 2136 2137 2138 2139 2140 2137 2138 2139 2140 2138 2139 2140 2139 0 2141 2142 2143 2144 2145 2146 2159 2142 2143 2144 2143 2144 2145 2146 2147 2148 2149 2159 2160 2161 2144 2145 2146 2159 2145 2146 2147 2148 2149 2150 2151 2155 2159 2160 2161 2162 2163 2146 2147 2148 2149 2159 2160 2161 2147 2148 2149 2150 2151 2152 2153 2154 2155 2156 2157 2158 2159 2160 2161 2148 2149 2150 2151 2155 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2256 2257 2258 2259 2260 2261 2262 2263 2258 2259 2260 2261 2262 2259 2260 2261 2262 2260 2261 2262 2261 2262 2262 0 2264 2265 2266 2267 2268 2269 2278 2265 2266 2267 2266 2267 2268 2269 2270 2271 2272 2278 2279 2280 2267 2268 2269 2278 2268 2269 2270 2271 2272 2273 2274 2275 2278 2279 2280 2281 2282 2269 2270 2271 2272 2278 2279 2280 2270 2271 2272 2273 2274 2275 2276 2277 2278 2279 2280 2271 2272 2273 2274 2275 2278 2272 2273 2274 2275 2278 2273 2274 2275 2276 2277 2278 2274 2275 2276 2277 2275 2276 2277 2276 2277 2277 0 2279 2280 2281 2282 2283 2284 2295 2280 2281 2282 2281 2282 2283 2284 2285 2286 2287 2295 2296 2297 2282 2283 2284 2295 2283 2284 2285 2286 2287 2288 2289 2290 2295 2296 2297 2298 2299 2284 2285 2286 2287 2295 2296 2297 2285 2286 2287 2288 2289 2290 2291 2292 2295 2296 2297 2286 2287 2288 2289 2290 2295 2287 2288 2289 2290 2295 2288 2289 2290 2291 2292 2293 2294 2295 2289 2290 2291 2292 2290 2291 2292 2291 2292 2293 2294 2292 2293 2294 2293 2294 2294 0 2296 2297 2298 2299 2300 2301 2319 2297 2298 2299 2298 2299 2300 2301 2302 2303 2304 2319 2320 2321 2299 2300 2301 2319 2300 2301 2302 2303 2304 2305 2318 2319 2320 2321 2322 2323 2301 2302 2303 2304 2319 2320 2321 2302 2303 2304 2305 2306 2307 2309 2316 2318 2319 2320 2321 2303 2304 2305 2318 2319 2304 2305 2318 2319 2305 2306 2307 2308 2309 2310 2314 2316 2317 2318 2319 2306 2307 2308 2309 2310 2316 2318 2307 2308 2309 2318 2308 2309 2310 2311 2312 2316 2318 2309 2310 2318 2310 2311 2312 2313 2314 2316 2317 2318 2311 2312 2313 2314 2315 2316 2318 2312 2313 2314 2318 2313 2314 2315 2316 2317 2318 2314 2315 2316 2315 2316 2317 2318 2316 2317 2318 2317 2318 2318 0 2320 2321 2322 2323 2324 2325 2339 2321 2322 2323 2322 2323 2324 2325 2326 2327 2328 2339 2340 2341 2323 2324 2325 2339 2324 2325 2326 2327 2328 2329 2337 2339 2340 2341 2342 2343 2325 2326 2327 2328 2339 2340 2341 2326 2327 2328 2329 2330 2331 2335 2337 2338 2339 2340 2341 2327 2328 2329 2337 2339 2328 2329 2337 2339 2329 2330 2331 2332 2333 2335 2336 2337 2338 2339 2330 2331 2332 2333 2334 2335 2337 2338 2331 2332 2333 2337 2332 2333 2334 2335 2336 2337 2333 2334 2335 2334 2335 2336 2337 2338 2335 2336 2337 2336 2337 2338 2337 2338 2338 0 2340 2341 2342 2343 2344 2345 2353 2341 2342 2343 2342 2343 2344 2345 2346 2347 2351 2353 2354 2355 2343 2344 2345 2353 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2345 2346 2347 2351 2353 2354 2355 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2347 2348 2349 2350 2351 2352 2353 2348 2349 2350 2351 2352 2353 2349 2350 2351 2350 2351 2351 2352 2353 0 2354 2355 2356 2357 2358 2359 2368 2355 2356 2357 2356 2357 2358 2359 2360 2361 2362 2368 2369 2370 2357 2358 2359 2368 2358 2359 2360 2361 2362 2363 2364 2365 2368 2369 2370 2371 2372 2359 2360 2361 2362 2368 2369 2370 2360 2361 2362 2363 2364 2365 2366 2367 2368 2369 2370 2361 2362 2363 2364 2365 2368 2362 2363 2364 2365 2368 2363 2364 2365 2366 2367 2368 2364 2365 2366 2367 2365 2366 2367 2366 2367 2367 0 2369 2370 2371 2372 2373 2374 2380 2370 2371 2372 2371 2372 2373 2374 2375 2376 2377 2380 2381 2382 2372 2373 2374 2380 2373 2374 2375 2376 2377 2378 2379 2380 2381 2382 2383 2392 2374 2375 2376 2377 2380 2381 2382 2375 2376 2377 2378 2379 2380 2381 2382 2376 2377 2378 2379 2380 2377 2378 2379 2380 2378 2379 2380 2379 0 2381 2382 2383 2384 2385 2386 2389 2392 2393 2394 2382 2383 2392 2383 2384 2385 2386 2387 2388 2389 2390 2391 2392 2393 2394 2395 2396 2384 2385 2386 2387 2388 2389 2390 2391 2392 2393 2394 2385 2386 2387 2388 2389 2392 2386 2387 2388 2389 2392 2387 2388 2389 2390 2391 2392 2393 2394 2388 2389 2390 2391 2392 2389 2390 2391 2392 2390 2391 2392 2393 2394 2395 2396 2391 2392 2393 2394 2392 2393 2394 2393 2394 2395 2396 2397 2398 2394 2395 2396 2395 2396 2397 2398 2399 2400 2401 2396 2397 2398 2397 2398 2399 2400 2401 2402 2403 2398 2399 2400 2401 2399 2400 2401 2402 2403 2404 2413 2400 2401 2402 2403 2401 2402 2403 2402 2403 2404 2405 2406 2407 2410 2413 2414 2415 2403 2404 2413 2404 2405 2406 2407 2408 2409 2410 2411 2412 2413 2414 2415 2416 2417 2405 2406 2407 2408 2409 2410 2411 2412 2413 2414 2415 2406 2407 2408 2409 2410 2413 2407 2408 2409 2410 2413 2408 2409 2410 2411 2412 2413 2414 2415 2409 2410 2411 2412 2413 2410 2411 2412 2413 2411 2412 2413 2414 2415 2416 2417 2412 2413 2414 2415 2413 2414 2415 2414 2415 2416 2417 2418 2419 2415 2416 2417 2416 2417 2418 2419 2420 2421 2427 2417 2418 2419 2418 2419 2420 2421 2422 2423 2424 2427 2428 2419 2420 2421 2427 2420 2421 2422 2423 2424 2425 2426 2427 2428 2421 2422 2423 2424 2427 2428 2422 2423 2424 2425 2426 2427 2428 2423 2424 2425 2426 2427 2424 2425 2426 2427 2425 2426 2427 2426 0 2428 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 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 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 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 CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 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 H1 H1 SH HS 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 H1 H1 OH HO C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC 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 H1 H1 SH HS 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 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 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 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 H1 H1 OH HO 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 HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC 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 CC NA H CR H5 NB CV H4 C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 H1 C O N H CT H1 CT H1 H1 SH 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 H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC C O N H H C O N H CT H1 H1 C O N H CT H1 H1 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 HC CT HC HC CT HP HP N3 H 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 CT HC HC HC C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT H1 H1 SH HS C O N H CT H1 CT H1 H1 SH HS C O N H CT H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CT H1 CT HC HC 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 CT HC HC CT HC HC CT HP HP N3 H 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 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 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 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 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 CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CT H1 CT H1 H1 SH 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 CT HC HC HC CT 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 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 HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC CT HC 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 H1 C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 H1 C O N H CT H1 CT H1 H1 OH HO 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 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 ZN ZN ZN %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 E B E B E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E 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 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 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 3 E E B E B B 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 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 S E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E B S E S E S B E M E M E M E 3 E E E M E M E M E 3 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