%VERSION VERSION_STAMP = V0001.000 DATE = 05/30/14 14:51:53 %FLAG TITLE %FORMAT(20a4) default_name %FLAG POINTERS %FORMAT(10I8) 304 12 150 160 346 219 678 552 0 0 1701 20 160 219 552 32 70 37 21 0 0 0 0 0 0 0 0 0 24 0 0 %FLAG ATOM_NAME %FORMAT(20a4) N H1 H2 H3 CA HA CB HB2 HB3 CG OD1 ND2 HD21HD22C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1 CZ OH HH CE2 HE2 CD2 HD2 C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB2 HB3 CG CD1 HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 CE3 HE3 CD2 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA HA2 HA3 C O N H CA HA2 HA3 C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA2 HA3 C O N H CA HA CB HB2 HB3 CG HG2 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1 6 8 7 1 1 6 8 7 1 6 1 6 1 1 6 1 6 1 1 1 6 1 1 1 6 8 7 1 6 1 6 1 1 6 6 1 6 1 6 8 1 6 1 6 1 6 8 7 1 6 1 6 1 6 1 1 1 6 1 1 6 1 1 1 6 8 7 1 6 1 6 1 1 6 1 1 6 8 7 1 1 6 8 7 1 6 1 6 1 1 6 6 1 7 1 6 6 1 6 1 6 1 6 1 6 6 8 7 1 6 1 6 1 1 6 1 6 1 1 1 6 1 1 1 6 8 7 1 6 1 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 1 6 8 7 1 6 1 6 1 1 6 8 8 6 8 7 1 6 1 1 6 8 7 1 6 1 1 6 8 7 6 1 1 6 1 1 6 1 1 6 1 6 8 7 1 6 1 6 1 1 8 1 6 8 7 1 6 1 6 1 1 8 1 6 8 7 1 6 1 1 6 8 7 1 6 1 6 1 1 6 1 1 6 1 1 7 1 6 7 1 1 7 1 1 6 8 7 6 1 1 6 1 1 6 1 1 6 1 6 8 7 6 1 1 6 1 1 6 1 1 6 1 6 8 7 6 1 1 6 1 1 6 1 1 6 1 6 8 7 1 6 1 6 1 1 8 1 6 8 8 %FLAG MASS %FORMAT(5E16.8) 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 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 1.00800000E+00 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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 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.00800000E+00 1.00800000E+00 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 1.20100000E+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 1.20100000E+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 1.60000000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.60000000E+01 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 2 3 4 3 5 5 6 7 1 2 2 6 7 1 2 3 8 3 5 5 3 5 3 5 5 5 3 5 5 5 6 7 1 2 3 8 3 5 5 6 6 9 6 9 6 10 11 6 9 6 9 6 7 1 2 3 8 3 5 3 5 5 5 3 5 5 3 5 5 5 6 7 1 2 3 8 3 5 5 3 5 5 6 7 1 2 2 6 7 1 2 3 8 3 5 5 6 6 12 1 2 6 6 9 6 9 6 9 6 9 6 6 7 1 2 3 8 3 5 5 3 5 3 5 5 5 3 5 5 5 6 7 1 2 3 8 3 5 5 3 5 5 3 5 5 3 4 4 1 2 2 2 6 7 1 2 3 8 3 5 5 6 7 7 6 7 1 2 3 8 8 6 7 1 2 3 8 8 6 7 1 3 8 8 3 5 5 3 5 5 3 8 6 7 1 2 3 8 3 8 8 10 11 6 7 1 2 3 8 3 8 8 10 11 6 7 1 2 3 8 8 6 7 1 2 3 8 3 5 5 3 5 5 3 8 8 1 2 6 1 2 2 1 2 2 6 7 1 3 8 8 3 5 5 3 5 5 3 8 6 7 1 3 8 8 3 5 5 3 5 5 3 8 6 7 1 3 8 8 3 5 5 3 5 5 3 8 6 7 1 2 3 8 3 8 8 10 11 6 7 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 6 5 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 12 7 12 5 4 10 8 4 7 3 6 4 1 3 2 1 1 7 3 10 4 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 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 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 12 7 8 5 4 3 1 1 7 3 7 4 7 4 3 7 3 7 4 7 4 3 10 3 14 11 6 5 8 5 4 7 4 3 6 3 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 11 7 7 4 3 2 1 7 3 7 4 7 4 3 7 3 10 4 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 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 10 3 14 11 6 5 8 5 4 7 4 3 6 3 7 3 10 4 9 7 7 4 3 2 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 56 67 2 3 5 8 12 17 23 30 38 47 57 68 4 5 6 9 13 18 24 31 39 48 58 69 7 8 9 10 14 19 25 32 40 49 59 70 11 12 13 14 15 20 26 33 41 50 60 71 16 17 18 19 20 21 27 34 42 51 61 72 22 23 24 25 26 27 28 35 43 52 62 73 29 30 31 32 33 34 35 36 44 53 63 74 37 38 39 40 41 42 43 44 45 54 64 75 46 47 48 49 50 51 52 53 54 55 65 76 56 57 58 59 60 61 62 63 64 65 66 77 67 68 69 70 71 72 73 74 75 76 77 78 %FLAG RESIDUE_LABEL %FORMAT(20a4) ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO SER %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 17 36 57 76 93 117 136 158 170 177 184 198 209 220 227 251 265 279 293 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.70000000E+02 4.90000000E+02 4.34000000E+02 3.40000000E+02 3.17000000E+02 3.40000000E+02 3.10000000E+02 4.34000000E+02 3.67000000E+02 3.40000000E+02 3.37000000E+02 3.67000000E+02 4.69000000E+02 5.53000000E+02 4.50000000E+02 4.69000000E+02 3.17000000E+02 4.69000000E+02 4.69000000E+02 4.47000000E+02 4.34000000E+02 4.28000000E+02 3.67000000E+02 4.27000000E+02 5.46000000E+02 3.88000000E+02 3.17000000E+02 6.56000000E+02 3.20000000E+02 4.34000000E+02 4.81000000E+02 3.37000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.22900000E+00 1.33500000E+00 1.01000000E+00 1.09000000E+00 1.52200000E+00 1.09000000E+00 1.52600000E+00 1.01000000E+00 1.47100000E+00 1.09000000E+00 1.44900000E+00 1.08000000E+00 1.40000000E+00 9.60000000E-01 1.36400000E+00 1.40900000E+00 1.51000000E+00 1.40400000E+00 1.40000000E+00 1.41900000E+00 1.01000000E+00 1.38000000E+00 1.08000000E+00 1.38100000E+00 1.35200000E+00 1.45900000E+00 1.49500000E+00 1.25000000E+00 1.41000000E+00 1.01000000E+00 1.34000000E+00 1.46300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 8.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 3.50000000E+01 6.30000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 8.00000000E+01 8.00000000E+01 4.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 6.30000000E+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 6.30000000E+01 6.30000000E+01 5.00000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 3.50000000E+01 8.00000000E+01 7.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 5.50000000E+01 5.00000000E+01 3.50000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14501057E+00 2.09439600E+00 2.12755727E+00 2.09439600E+00 1.91113635E+00 1.91113635E+00 1.93906163E+00 2.10137732E+00 2.03505478E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.94080696E+00 1.94080696E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.06018753E+00 1.91113635E+00 1.91462701E+00 1.92160833E+00 2.09439600E+00 2.09439600E+00 1.97222290E+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 2.14151991E+00 2.09439600E+00 2.09439600E+00 2.02807346E+00 2.14850123E+00 2.31779824E+00 1.82212452E+00 2.09439600E+00 1.85703112E+00 2.09439600E+00 1.94778828E+00 2.09439600E+00 1.89717371E+00 1.89891904E+00 2.35445017E+00 1.91113635E+00 2.18166250E+00 2.24449438E+00 2.01760148E+00 1.91113635E+00 2.19911580E+00 2.04203610E+00 1.91113635E+00 2.05948940E+00 1.91113635E+00 1.89368305E+00 1.91113635E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 2.06647072E+00 2.15024656E+00 1.94080696E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E+00 2.50000000E+00 0.00000000E+00 2.00000000E+00 4.00000000E-01 0.00000000E+00 0.00000000E+00 2.70000000E-01 4.20000000E-01 1.55555556E-01 8.00000000E-01 8.00000000E-02 2.00000000E-01 2.00000000E-01 1.60000000E-01 1.50000000E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 4.50000000E-01 1.58000000E+00 5.50000000E-01 3.62500000E+00 2.30000000E+00 3.00000000E+00 3.50000000E+00 1.52500000E+00 6.52500000E+00 1.50000000E+00 1.67500000E+00 1.66666667E-01 2.50000000E-01 0.00000000E+00 2.40000000E+00 1.05000000E+01 1.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 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 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 9.44293233E+05 2.12601181E+03 1.39982777E-01 9.95480466E+05 2.56678134E+03 1.04308023E+06 2.01791425E+04 9.14716912E+00 2.27401052E+04 2.01823541E+02 8.96776989E+04 1.07193646E+02 9.71708117E+04 1.41077189E+03 7.51607703E+03 8.82619071E+05 2.27577561E+03 9.24822270E+05 2.01619733E+04 8.61541883E+04 8.19971662E+05 6.06829342E+05 1.02595236E+03 6.47841731E+05 1.12780457E+04 5.44261042E+04 5.74393458E+05 3.79876399E+05 6.20665997E+04 5.94667300E+01 6.78771368E+04 8.79040886E+02 4.98586848E+03 6.01816484E+04 3.69471530E+04 3.25969625E+03 7.91627154E+04 8.90987508E+01 8.59947003E+04 1.21014911E+03 6.55825601E+03 7.62451550E+04 4.77908183E+04 4.33325458E+03 5.71629601E+03 7.44975864E+05 1.40467023E+03 7.91544157E+05 1.45985502E+04 6.82786631E+04 7.01803794E+05 4.71003287E+05 4.66922514E+04 6.00750218E+04 5.81803229E+05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.58473870E+04 6.63368273E+01 7.18621074E+04 9.55000044E+02 5.34045360E+03 6.37148278E+04 3.93690817E+04 3.50301067E+03 4.64559155E+03 4.96707306E+04 0.00000000E+00 3.76169105E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 8.01323529E+02 2.09604198E+01 9.37598976E-02 7.36907417E+02 2.06278363E+01 6.75612247E+02 6.45756063E+01 7.57919667E-01 6.13981767E+01 3.56012899E+00 1.36131731E+02 2.59456373E+00 1.26919150E+02 9.41257003E+00 2.17257828E+01 6.53361429E+02 1.82891803E+01 5.99015525E+02 5.44372326E+01 1.12529845E+02 5.31102864E+02 6.77220874E+02 1.53505284E+01 6.26720080E+02 5.08951803E+01 1.11805549E+02 5.55666448E+02 5.64885984E+02 1.13252061E+02 1.93248820E+00 1.06076943E+02 7.42992380E+00 1.76949863E+01 9.40505980E+01 9.21192136E+01 1.43076527E+01 1.26451907E+02 2.33864085E+00 1.18043746E+02 8.61880722E+00 2.00642027E+01 1.04660679E+02 1.03580945E+02 1.63092814E+01 1.85196588E+01 7.50714425E+02 1.79702257E+01 6.93079947E+02 5.79323581E+01 1.25287818E+02 6.14502845E+02 6.29300710E+02 1.03606917E+02 1.16187983E+02 6.99746810E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.15327881E+02 2.01792524E+00 1.07908863E+02 7.65648470E+00 1.81057616E+01 9.56748258E+01 9.40124296E+01 1.46638650E+01 1.66953734E+01 1.05648788E+02 0.00000000E+00 1.50233639E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 33 36 3 33 39 3 18 21 4 18 24 4 12 15 6 0 3 8 0 6 8 0 9 8 87 90 4 87 93 4 87 96 4 75 78 4 75 81 4 75 84 4 69 72 4 60 63 4 60 66 4 54 57 10 48 51 3 156 159 12 150 153 12 144 147 14 135 138 12 129 132 12 117 120 4 117 123 4 111 114 10 105 108 3 207 210 4 207 213 4 207 216 4 198 201 4 198 204 4 186 189 4 186 192 4 186 195 4 180 183 4 174 177 10 168 171 3 261 264 3 261 267 3 246 249 4 246 252 4 237 240 4 237 243 4 231 234 10 225 228 3 333 336 12 327 330 12 321 324 12 315 318 12 306 309 21 300 303 23 288 291 4 288 294 4 282 285 10 276 279 3 387 390 4 387 393 4 387 396 4 375 378 4 375 381 4 375 384 4 369 372 4 360 363 4 360 366 4 354 357 10 348 351 3 453 456 8 453 459 8 453 462 8 444 447 6 444 450 6 435 438 4 435 441 4 426 429 4 426 432 4 417 420 4 417 423 4 411 414 10 405 408 3 483 486 4 483 489 4 477 480 10 471 474 3 513 516 10 513 519 10 507 510 3 534 537 10 534 540 10 528 531 3 579 582 10 570 573 4 570 576 4 561 564 4 561 567 4 552 555 10 552 558 10 612 615 14 603 606 10 603 609 10 597 600 10 591 594 3 645 648 14 636 639 10 636 642 10 630 633 10 624 627 3 663 666 10 663 669 10 657 660 3 735 738 30 735 741 30 726 729 30 726 732 30 717 720 30 708 711 10 708 714 10 699 702 4 699 705 4 690 693 4 690 696 4 684 687 10 678 681 3 780 783 10 771 774 4 771 777 4 762 765 4 762 768 4 753 756 10 753 759 10 822 825 10 813 816 4 813 819 4 804 807 4 804 810 4 795 798 10 795 801 10 864 867 10 855 858 4 855 861 4 846 849 4 846 852 4 837 840 10 837 843 10 897 900 14 888 891 10 888 894 10 882 885 10 876 879 3 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 42 45 1 42 48 2 27 30 1 27 33 2 18 27 5 12 18 7 12 42 5 0 12 9 99 102 1 99 105 2 69 75 7 69 87 7 60 69 7 54 60 7 54 99 5 48 54 11 162 165 1 162 168 2 150 156 13 141 144 15 141 150 16 135 141 16 129 135 13 126 129 13 126 156 13 117 126 17 111 117 7 111 162 5 105 111 11 219 222 1 219 225 2 198 207 7 180 186 7 180 198 7 174 180 7 174 219 5 168 174 11 270 273 1 270 276 2 255 258 1 255 261 2 246 255 5 237 246 7 231 237 7 231 270 5 225 231 11 342 345 1 342 348 2 333 339 18 327 333 13 321 327 13 315 321 13 312 315 19 312 339 20 306 312 22 300 306 24 297 300 25 297 339 26 288 297 27 282 288 7 282 342 5 276 282 11 399 402 1 399 405 2 369 375 7 369 387 7 360 369 7 354 360 7 354 399 5 348 354 11 465 468 1 465 471 2 444 453 9 435 444 7 426 435 7 417 426 7 411 417 7 411 465 5 405 411 11 501 504 1 501 507 2 492 495 28 492 498 28 483 492 5 477 483 7 477 501 5 471 477 11 522 525 1 522 528 2 513 522 5 507 513 11 543 546 1 543 549 2 534 543 5 528 534 11 585 588 1 585 591 2 579 585 5 570 579 7 561 570 7 552 561 7 549 552 11 549 579 11 618 621 1 618 624 2 603 612 29 597 603 7 597 618 5 591 597 11 651 654 1 651 657 2 636 645 29 630 636 7 630 651 5 624 630 11 672 675 1 672 678 2 663 672 5 657 663 11 744 747 1 744 750 2 723 726 31 723 735 31 717 723 31 708 717 32 699 708 7 690 699 7 684 690 7 684 744 5 678 684 11 786 789 1 786 792 2 780 786 5 771 780 7 762 771 7 753 762 7 750 753 11 750 780 11 828 831 1 828 834 2 822 828 5 813 822 7 804 813 7 795 804 7 792 795 11 792 822 11 870 873 1 870 876 2 864 870 5 855 864 7 846 855 7 837 846 7 834 837 11 834 864 11 903 906 28 903 909 28 888 897 29 882 888 7 882 903 5 876 882 11 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 42 48 51 2 36 33 39 4 27 33 36 2 27 33 39 2 24 18 27 5 21 18 24 6 21 18 27 5 15 12 18 10 15 12 42 11 12 18 21 12 12 18 24 12 9 0 12 13 6 0 9 14 6 0 12 13 3 0 6 14 3 0 9 14 3 0 12 13 0 12 15 15 99 105 108 2 93 87 96 6 90 87 93 6 90 87 96 6 81 75 84 6 78 75 81 6 78 75 84 6 72 69 75 12 72 69 87 12 69 75 78 12 69 75 81 12 69 75 84 12 69 87 90 12 69 87 93 12 69 87 96 12 66 60 69 12 63 60 66 6 63 60 69 12 60 69 72 12 57 54 60 19 57 54 99 20 54 60 63 12 54 60 66 12 51 48 54 21 48 54 57 22 162 168 171 2 153 150 156 25 150 156 159 25 141 144 147 27 141 150 153 28 138 135 141 28 132 129 135 25 129 135 138 25 126 129 132 25 126 156 159 25 123 117 126 32 120 117 123 6 120 117 126 32 114 111 117 19 114 111 162 20 111 117 120 12 111 117 123 12 108 105 111 21 105 111 114 22 219 225 228 2 213 207 216 6 210 207 213 6 210 207 216 6 204 198 207 12 201 198 204 6 201 198 207 12 198 207 210 12 198 207 213 12 198 207 216 12 192 186 195 6 189 186 192 6 189 186 195 6 183 180 186 12 183 180 198 12 180 186 189 12 180 186 192 12 180 186 195 12 180 198 201 12 180 198 204 12 177 174 180 19 177 174 219 20 174 180 183 12 171 168 174 21 168 174 177 22 270 276 279 2 264 261 267 4 255 261 264 2 255 261 267 2 252 246 255 5 249 246 252 6 249 246 255 5 243 237 246 12 240 237 243 6 240 237 246 12 237 246 249 12 237 246 252 12 234 231 237 19 234 231 270 20 231 237 240 12 231 237 243 12 228 225 231 21 225 231 234 22 342 348 351 2 336 333 339 35 330 327 333 25 327 333 336 25 324 321 327 25 321 327 330 25 318 315 321 25 315 321 324 25 312 315 318 38 309 306 312 41 303 300 306 44 300 306 309 46 297 300 303 48 294 288 297 52 291 288 294 6 291 288 297 52 285 282 288 19 285 282 342 20 282 288 291 12 282 288 294 12 279 276 282 21 276 282 285 22 399 405 408 2 393 387 396 6 390 387 393 6 390 387 396 6 381 375 384 6 378 375 381 6 378 375 384 6 372 369 375 12 372 369 387 12 369 375 378 12 369 375 381 12 369 375 384 12 369 387 390 12 369 387 393 12 369 387 396 12 366 360 369 12 363 360 366 6 363 360 369 12 360 369 372 12 357 354 360 19 357 354 399 20 354 360 363 12 354 360 366 12 351 348 354 21 348 354 357 22 465 471 474 2 459 453 462 14 456 453 459 14 456 453 462 14 450 444 453 15 447 444 450 56 447 444 453 15 444 453 456 13 444 453 459 13 444 453 462 13 441 435 444 12 438 435 441 6 438 435 444 12 435 444 447 10 435 444 450 10 432 426 435 12 429 426 432 6 429 426 435 12 426 435 438 12 426 435 441 12 423 417 426 12 420 417 423 6 420 417 426 12 417 426 429 12 417 426 432 12 414 411 417 19 414 411 465 20 411 417 420 12 411 417 423 12 408 405 411 21 405 411 414 22 501 507 510 2 489 483 492 5 486 483 489 6 486 483 492 5 480 477 483 19 480 477 501 20 477 483 486 12 477 483 489 12 474 471 477 21 471 477 480 22 522 528 531 2 519 513 522 20 516 513 519 59 516 513 522 20 510 507 513 21 507 513 516 22 507 513 519 22 540 534 543 20 537 534 540 59 537 534 543 20 531 528 534 21 528 534 537 22 528 534 540 22 585 591 594 2 582 579 585 20 576 570 579 12 573 570 576 6 573 570 579 12 570 579 582 19 567 561 570 12 564 561 567 6 564 561 570 12 561 570 573 12 561 570 576 12 558 552 561 19 555 552 558 59 555 552 561 19 552 561 564 12 552 561 567 12 549 552 555 22 549 552 558 22 549 579 582 22 618 624 627 2 609 603 612 61 606 603 609 59 606 603 612 61 603 612 615 62 600 597 603 19 600 597 618 20 597 603 606 19 597 603 609 19 594 591 597 21 591 597 600 22 651 657 660 2 642 636 645 61 639 636 642 59 639 636 645 61 636 645 648 62 633 630 636 19 633 630 651 20 630 636 639 19 630 636 642 19 627 624 630 21 624 630 633 22 672 678 681 2 669 663 672 20 666 663 669 59 666 663 672 20 660 657 663 21 657 663 666 22 657 663 669 22 738 735 741 64 729 726 732 64 723 726 729 66 723 726 732 66 723 735 738 66 723 735 741 66 720 717 723 66 714 708 717 67 711 708 714 59 711 708 717 67 708 717 720 68 705 699 708 12 702 699 705 6 702 699 708 12 699 708 711 19 699 708 714 19 696 690 699 12 693 690 696 6 693 690 699 12 690 699 702 12 690 699 705 12 687 684 690 19 687 684 744 20 684 690 693 12 684 690 696 12 681 678 684 21 678 684 687 22 783 780 786 20 777 771 780 12 774 771 777 6 774 771 780 12 771 780 783 19 768 762 771 12 765 762 768 6 765 762 771 12 762 771 774 12 762 771 777 12 759 753 762 19 756 753 759 59 756 753 762 19 753 762 765 12 753 762 768 12 750 753 756 22 750 753 759 22 750 780 783 22 825 822 828 20 819 813 822 12 816 813 819 6 816 813 822 12 813 822 825 19 810 804 813 12 807 804 810 6 807 804 813 12 804 813 816 12 804 813 819 12 801 795 804 19 798 795 801 59 798 795 804 19 795 804 807 12 795 804 810 12 792 795 798 22 792 795 801 22 792 822 825 22 870 876 879 2 867 864 870 20 861 855 864 12 858 855 861 6 858 855 864 12 855 864 867 19 852 846 855 12 849 846 852 6 849 846 855 12 846 855 858 12 846 855 861 12 843 837 846 19 840 837 843 59 840 837 846 19 837 846 849 12 837 846 852 12 834 837 840 22 834 837 843 22 834 864 867 22 894 888 897 61 891 888 894 59 891 888 897 61 888 897 900 62 885 882 888 19 885 882 903 20 882 888 891 19 882 888 894 19 879 876 882 21 876 882 885 22 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 45 42 48 1 42 48 54 3 30 27 33 1 18 12 42 7 18 27 30 8 18 27 33 9 12 18 27 7 12 42 45 8 12 42 48 9 0 12 18 16 0 12 42 17 102 99 105 1 99 105 111 3 75 69 87 18 60 54 99 7 60 69 75 18 60 69 87 18 54 60 69 18 54 99 102 8 54 99 105 9 48 54 60 23 48 54 99 24 165 162 168 1 162 168 174 3 144 141 150 26 141 150 156 29 135 141 144 26 135 141 150 30 129 126 156 31 129 135 141 29 126 129 135 31 126 156 150 31 117 111 162 7 117 126 129 33 117 126 156 33 111 117 126 34 111 162 165 8 111 162 168 9 105 111 117 23 105 111 162 24 222 219 225 1 219 225 231 3 186 180 198 18 180 174 219 7 180 198 207 18 174 180 186 18 174 180 198 18 174 219 222 8 174 219 225 9 168 174 180 23 168 174 219 24 273 270 276 1 270 276 282 3 258 255 261 1 246 255 258 8 246 255 261 9 237 231 270 7 237 246 255 7 231 237 246 18 231 270 273 8 231 270 276 9 225 231 237 23 225 231 270 24 345 342 348 1 342 348 354 3 327 333 339 36 321 327 333 31 315 312 339 37 315 321 327 31 312 315 321 39 312 339 333 40 306 312 315 42 306 312 339 43 300 297 339 45 300 306 312 47 297 300 306 49 297 339 312 50 297 339 333 51 288 282 342 7 288 297 300 53 288 297 339 54 282 288 297 55 282 342 345 8 282 342 348 9 276 282 288 23 276 282 342 24 402 399 405 1 399 405 411 3 375 369 387 18 360 354 399 7 360 369 375 18 360 369 387 18 354 360 369 18 354 399 402 8 354 399 405 9 348 354 360 23 348 354 399 24 468 465 471 1 465 471 477 3 435 444 453 16 426 435 444 18 417 411 465 7 417 426 435 18 411 417 426 18 411 465 468 8 411 465 471 9 405 411 417 23 405 411 465 24 504 501 507 1 501 507 513 3 495 492 498 57 483 477 501 7 483 492 495 58 483 492 498 58 477 483 492 7 477 501 504 8 477 501 507 9 471 477 483 23 471 477 501 24 525 522 528 1 522 528 534 3 513 522 525 8 513 522 528 9 507 513 522 24 546 543 549 1 543 549 552 3 543 549 579 3 534 543 546 8 534 543 549 9 528 534 543 24 588 585 591 1 585 591 597 3 579 585 588 8 579 585 591 9 570 579 585 7 561 570 579 18 552 549 579 60 552 561 570 18 549 552 561 23 549 579 570 23 549 579 585 24 621 618 624 1 618 624 630 3 603 597 618 7 597 603 612 63 597 618 621 8 597 618 624 9 591 597 603 23 591 597 618 24 654 651 657 1 651 657 663 3 636 630 651 7 630 636 645 63 630 651 654 8 630 651 657 9 624 630 636 23 624 630 651 24 675 672 678 1 672 678 684 3 663 672 675 8 663 672 678 9 657 663 672 24 747 744 750 1 744 750 753 3 744 750 780 3 726 723 735 65 717 723 726 65 717 723 735 65 708 717 723 69 699 708 717 70 690 684 744 7 690 699 708 18 684 690 699 18 684 744 747 8 684 744 750 9 678 684 690 23 678 684 744 24 789 786 792 1 786 792 795 3 786 792 822 3 780 786 789 8 780 786 792 9 771 780 786 7 762 771 780 18 753 750 780 60 753 762 771 18 750 753 762 23 750 780 771 23 750 780 786 24 831 828 834 1 828 834 837 3 828 834 864 3 822 828 831 8 822 828 834 9 813 822 828 7 804 813 822 18 795 792 822 60 795 804 813 18 792 795 804 23 792 822 813 23 792 822 828 24 873 870 876 1 870 876 882 3 864 870 873 8 864 870 876 9 855 864 870 7 846 855 864 18 837 834 864 60 837 846 855 18 834 837 846 23 834 864 855 23 834 864 870 24 906 903 909 57 888 882 903 7 882 888 897 63 882 903 906 58 882 903 909 58 876 882 888 23 876 882 903 24 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 45 42 48 51 1 45 42 -48 51 2 42 48 54 57 3 30 27 33 36 1 30 27 -33 36 2 30 27 33 39 1 30 27 -33 39 2 24 18 12 42 10 24 18 27 30 11 24 18 -27 30 3 24 18 -27 30 12 24 18 27 33 3 21 18 12 42 10 21 18 27 30 11 21 18 -27 30 3 21 18 -27 30 12 21 18 27 33 3 18 27 33 36 2 18 27 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813 822 -828 834 6 804 795 -792 822 3 804 813 822 828 10 795 792 -822 813 3 795 792 822 828 3 795 804 -813 822 17 795 804 -813 822 18 795 804 -813 822 19 792 795 -804 813 10 792 822 -813 804 10 792 822 828 831 3 792 822 828 834 20 792 822 -828 834 21 792 822 -828 834 22 792 822 -828 834 6 873 870 876 882 2 870 876 882 888 1 870 876 -882 888 4 870 876 -882 888 5 870 876 -882 888 6 870 876 882 903 7 870 876 -882 903 8 870 876 -882 903 9 870 876 -882 903 6 864 870 876 882 2 855 864 870 873 3 855 864 870 876 13 855 864 -870 876 14 855 864 -870 876 5 855 864 -870 876 6 846 837 -834 864 3 846 855 864 870 10 837 834 -864 855 3 837 834 864 870 3 837 846 -855 864 17 837 846 -855 864 18 837 846 -855 864 19 834 837 -846 855 10 834 864 -855 846 10 834 864 870 873 3 834 864 870 876 20 834 864 -870 876 21 834 864 -870 876 22 834 864 -870 876 6 897 888 882 903 10 888 882 903 906 3 888 882 903 909 3 876 882 888 897 10 876 882 903 906 3 876 882 903 909 3 12 48 -42 -45 35 18 33 -27 -30 35 54 105 -99 -102 35 111 168 -162 -165 35 135 150 -141 -144 37 129 156 -126 -117 37 174 225 -219 -222 35 231 276 -270 -273 35 246 261 -255 -258 35 282 348 -342 -345 35 339 288 -297 -300 37 354 405 -399 -402 35 411 471 -465 -468 35 477 507 -501 -504 35 483 495 -492 -498 35 513 528 -522 -525 35 534 549 -543 -546 35 579 591 -585 -588 35 543 552 -549 -579 36 597 624 -618 -621 35 630 657 -651 -654 35 663 678 -672 -675 35 684 750 -744 -747 35 717 726 -723 -735 35 780 792 -786 -789 35 744 753 -750 -780 36 822 834 -828 -831 35 786 795 -792 -822 36 864 876 -870 -873 35 828 837 -834 -864 36 882 906 -903 -909 35 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 15 16 17 3 4 5 6 7 15 4 5 6 7 15 5 6 7 15 6 7 8 9 10 11 12 15 16 17 18 19 7 8 9 10 15 16 17 8 9 10 11 12 13 14 15 16 17 9 10 11 12 15 10 11 12 15 11 12 13 14 15 12 13 14 13 14 14 0 16 17 18 19 20 21 34 17 18 19 18 19 20 21 22 23 24 34 35 36 19 20 21 34 20 21 22 23 24 25 26 30 34 35 36 37 38 21 22 23 24 34 35 36 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 23 24 25 26 30 34 24 25 26 30 34 25 26 27 28 29 30 31 32 33 34 26 27 28 29 30 31 32 33 27 28 29 30 31 32 33 28 29 30 29 30 30 31 32 33 32 33 33 0 35 36 37 38 39 40 55 36 37 38 37 38 39 40 41 42 43 55 56 57 38 39 40 55 39 40 41 42 43 44 53 55 56 57 58 59 40 41 42 43 55 56 57 41 42 43 44 45 46 51 53 54 55 56 57 42 43 44 53 55 43 44 53 55 44 45 46 47 48 51 52 53 54 55 45 46 47 48 49 51 53 54 46 47 48 53 47 48 49 50 51 52 53 48 49 51 49 50 51 52 53 54 50 51 52 53 51 52 53 54 53 54 54 0 56 57 58 59 60 61 74 57 58 59 58 59 60 61 62 63 67 74 75 76 59 60 61 74 60 61 62 63 64 65 66 67 68 69 70 74 75 76 77 78 61 62 63 67 74 75 76 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 63 64 65 66 67 68 69 70 74 64 65 66 67 68 69 70 74 65 66 67 66 67 67 68 69 70 71 72 73 74 69 70 71 72 73 70 71 72 73 71 72 73 72 73 73 0 75 76 77 78 79 80 91 76 77 78 77 78 79 80 81 82 83 91 92 93 78 79 80 91 79 80 81 82 83 84 85 86 91 92 93 94 95 80 81 82 83 91 92 93 81 82 83 84 85 86 87 88 91 92 93 82 83 84 85 86 91 83 84 85 86 91 84 85 86 87 88 89 90 91 85 86 87 88 86 87 88 87 88 89 90 88 89 90 89 90 90 0 92 93 94 95 96 97 115 93 94 95 94 95 96 97 98 99 100 115 116 117 95 96 97 115 96 97 98 99 100 101 114 115 116 117 118 119 97 98 99 100 115 116 117 98 99 100 101 102 103 105 112 114 115 116 117 99 100 101 114 115 100 101 114 115 101 102 103 104 105 106 110 112 113 114 115 102 103 104 105 106 112 114 103 104 105 114 104 105 106 107 108 112 114 105 106 114 106 107 108 109 110 112 113 114 107 108 109 110 111 112 114 108 109 110 114 109 110 111 112 113 114 110 111 112 111 112 113 114 112 113 114 113 114 114 0 116 117 118 119 120 121 134 117 118 119 118 119 120 121 122 123 124 134 135 136 119 120 121 134 120 121 122 123 124 125 126 130 134 135 136 137 138 121 122 123 124 134 135 136 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 123 124 125 126 130 134 124 125 126 130 134 125 126 127 128 129 130 131 132 133 134 126 127 128 129 130 131 132 133 127 128 129 130 131 132 133 128 129 130 129 130 130 131 132 133 132 133 133 0 135 136 137 138 139 140 156 136 137 138 137 138 139 140 141 142 143 156 157 158 138 139 140 156 139 140 141 142 143 144 145 146 156 157 158 159 160 140 141 142 143 156 157 158 141 142 143 144 145 146 147 148 149 156 157 158 142 143 144 145 146 156 143 144 145 146 156 144 145 146 147 148 149 150 151 152 156 145 146 147 148 149 146 147 148 149 147 148 149 150 151 152 153 154 155 148 149 150 151 152 149 150 151 152 150 151 152 153 154 155 151 152 153 154 155 152 153 154 155 153 154 155 154 155 155 0 157 158 159 160 161 162 168 158 159 160 159 160 161 162 163 164 165 168 169 170 160 161 162 168 161 162 163 164 165 166 167 168 169 170 171 172 162 163 164 165 168 169 170 163 164 165 166 167 168 169 170 164 165 166 167 168 165 166 167 168 166 167 168 167 0 169 170 171 172 173 174 175 170 171 172 171 172 173 174 175 176 177 172 173 174 175 173 174 175 176 177 178 179 174 175 176 177 175 176 177 176 177 178 179 180 181 182 177 178 179 178 179 180 181 182 183 184 179 180 181 182 180 181 182 183 184 185 194 181 182 183 184 182 183 184 183 184 185 186 187 188 191 194 195 196 184 185 194 185 186 187 188 189 190 191 192 193 194 195 196 197 198 186 187 188 189 190 191 192 193 194 195 196 187 188 189 190 191 194 188 189 190 191 194 189 190 191 192 193 194 195 196 190 191 192 193 194 191 192 193 194 192 193 194 195 196 197 198 193 194 195 196 194 195 196 195 196 197 198 199 200 196 197 198 197 198 199 200 201 202 207 198 199 200 199 200 201 202 203 204 205 207 208 209 200 201 202 207 201 202 203 204 205 206 207 208 209 210 211 202 203 204 205 207 208 209 203 204 205 206 207 208 209 204 205 206 207 205 206 207 206 207 0 208 209 210 211 212 213 218 209 210 211 210 211 212 213 214 215 216 218 219 220 211 212 213 218 212 213 214 215 216 217 218 219 220 221 222 213 214 215 216 218 219 220 214 215 216 217 218 219 220 215 216 217 218 216 217 218 217 218 0 219 220 221 222 223 224 225 220 221 222 221 222 223 224 225 226 227 222 223 224 225 223 224 225 226 227 228 229 224 225 226 227 225 226 227 226 227 228 229 230 231 249 227 228 229 228 229 230 231 232 233 234 249 250 251 229 230 231 249 230 231 232 233 234 235 236 237 249 250 251 252 261 231 232 233 234 249 250 251 232 233 234 235 236 237 238 239 240 249 250 251 233 234 235 236 237 249 234 235 236 237 249 235 236 237 238 239 240 241 242 249 236 237 238 239 240 237 238 239 240 238 239 240 241 242 243 246 239 240 241 242 240 241 242 241 242 243 244 245 246 247 248 242 243 246 243 244 245 246 247 248 244 245 246 247 248 245 246 246 247 248 248 0 250 251 252 253 254 255 258 261 262 263 251 252 261 252 253 254 255 256 257 258 259 260 261 262 263 264 265 253 254 255 256 257 258 259 260 261 262 263 254 255 256 257 258 261 255 256 257 258 261 256 257 258 259 260 261 262 263 257 258 259 260 261 258 259 260 261 259 260 261 262 263 264 265 260 261 262 263 261 262 263 262 263 264 265 266 275 263 264 265 264 265 266 267 268 269 272 275 276 277 265 266 275 266 267 268 269 270 271 272 273 274 275 276 277 278 279 267 268 269 270 271 272 273 274 275 276 277 268 269 270 271 272 275 269 270 271 272 275 270 271 272 273 274 275 276 277 271 272 273 274 275 272 273 274 275 273 274 275 276 277 278 279 274 275 276 277 275 276 277 276 277 278 279 280 289 277 278 279 278 279 280 281 282 283 286 289 290 291 279 280 289 280 281 282 283 284 285 286 287 288 289 290 291 292 293 281 282 283 284 285 286 287 288 289 290 291 282 283 284 285 286 289 283 284 285 286 289 284 285 286 287 288 289 290 291 285 286 287 288 289 286 287 288 289 287 288 289 290 291 292 293 288 289 290 291 289 290 291 290 291 292 293 294 295 291 292 293 292 293 294 295 296 297 302 293 294 295 294 295 296 297 298 299 300 302 303 304 295 296 297 302 296 297 298 299 300 301 302 303 304 297 298 299 300 302 303 304 298 299 300 301 302 303 304 299 300 301 302 300 301 302 301 302 0 303 304 304 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) N3 H H H CT HP CT HC HC C O N H H C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA 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 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 CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC C O2 O2 C O N H CT H1 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 H1 H1 OH HO 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 HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H 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 CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT H1 H1 OH HO C O2 O2 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E B B E B E B S E S E S E M E M E M E 3 E 3 E E E 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 B B E B E S B E B E B E S E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E B E E M E M E M E E M E M E M E E M E M 3 E E 3 E E B E E M E M E M E M E 3 E E S E M E M E M E 3 E E S E M E M E M E E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M 3 E E 3 E E B E E M E M E M 3 E E 3 E E B E E M E M E M 3 E E 3 E E B E E M E M E BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG RADIUS_SET %FORMAT(1a80) ArgH and AspGluO modified Bondi2 radii (mbondi3) %FLAG RADII %FORMAT(5E16.8) 1.55000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.70000000E+00 1.20000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.40000000E+00 1.40000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.50000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.50000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.55000000E+00 1.17000000E+00 1.70000000E+00 1.55000000E+00 1.17000000E+00 1.17000000E+00 1.55000000E+00 1.17000000E+00 1.17000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.50000000E+00 1.20000000E+00 1.70000000E+00 1.40000000E+00 1.40000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 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