%VERSION VERSION_STAMP = V0001.000 DATE = 10/13/05 22:41:20 %FLAG TITLE %FORMAT(20a4) DG5 %FLAG POINTERS %FORMAT(10I8) 168 13 61 121 136 187 298 337 0 0 927 5 121 187 337 26 47 32 20 0 0 0 0 0 0 0 0 0 35 0 0 %FLAG ATOM_NAME %FORMAT(20a4) H5T O5' C5' H5'1H5'2C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2'1H2'2O3' P O1P H1P O2P O5' C5' H5'1H5'2C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C2' H2'1H2'2C3' H3' O3' P O1P H1P O2P O5' C5' H5'1H5'2C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C2' H2'1H2'2C3' H3' O3' P O1P H1P O2P O5' C5' H5'1H5'2C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C2' H2'1H2'2C3' H3' O3' P O1P H1P O2P O5' C5' H5'1 H5'2C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C2' H2'1H2'2C3' H3' O3' H3T %FLAG CHARGE %FORMAT(5E16.8) 8.05790106E+00 -1.15128491E+01 -1.25733870E-01 1.37396142E+00 1.37396142E+00 2.96841267E+00 2.14294248E+00 -6.72585093E+00 6.52358340E-01 3.18161358E+00 1.05142671E+00 1.34116128E+00 3.63899331E+00 -1.04322668E+01 3.62805993E+00 8.96172714E+00 -1.03848888E+01 -9.20772819E+00 6.41424960E+00 1.35428134E+01 -1.68191829E+01 7.71714405E+00 7.71714405E+00 -1.20923183E+01 3.30552522E+00 1.29924999E+00 1.79489655E+00 -1.55618442E+00 1.30836114E+00 1.30836114E+00 -9.53390736E+00 3.16721796E+01 -1.33223235E+01 7.89572259E+00 -1.50625532E+01 -9.02732742E+00 -1.25733870E-01 1.37396142E+00 1.37396142E+00 2.96841267E+00 2.14294248E+00 -6.72585093E+00 6.52358340E-01 3.18161358E+00 1.05142671E+00 1.34116128E+00 3.63899331E+00 -1.04322668E+01 3.62805993E+00 8.96172714E+00 -1.03848888E+01 -9.20772819E+00 6.41424960E+00 1.35428134E+01 -1.68191829E+01 7.71714405E+00 7.71714405E+00 -1.20923183E+01 3.30552522E+00 -1.55618442E+00 1.30836114E+00 1.30836114E+00 1.29924999E+00 1.79489655E+00 -9.53390736E+00 3.16721796E+01 -1.33223235E+01 7.89572259E+00 -1.50625532E+01 -9.02732742E+00 -1.25733870E-01 1.37396142E+00 1.37396142E+00 2.96841267E+00 2.14294248E+00 -6.72585093E+00 6.52358340E-01 3.18161358E+00 1.05142671E+00 1.34116128E+00 3.63899331E+00 -1.04322668E+01 3.62805993E+00 8.96172714E+00 -1.03848888E+01 -9.20772819E+00 6.41424960E+00 1.35428134E+01 -1.68191829E+01 7.71714405E+00 7.71714405E+00 -1.20923183E+01 3.30552522E+00 -1.55618442E+00 1.30836114E+00 1.30836114E+00 1.29924999E+00 1.79489655E+00 -9.53390736E+00 3.16721796E+01 -1.33223235E+01 7.89572259E+00 -1.50625532E+01 -9.02732742E+00 -1.25733870E-01 1.37396142E+00 1.37396142E+00 2.96841267E+00 2.14294248E+00 -6.72585093E+00 6.52358340E-01 3.18161358E+00 1.05142671E+00 1.34116128E+00 3.63899331E+00 -1.04322668E+01 3.62805993E+00 8.96172714E+00 -1.03848888E+01 -9.20772819E+00 6.41424960E+00 1.35428134E+01 -1.68191829E+01 7.71714405E+00 7.71714405E+00 -1.20923183E+01 3.30552522E+00 -1.55618442E+00 1.30836114E+00 1.30836114E+00 1.29924999E+00 1.79489655E+00 -9.53390736E+00 3.16721796E+01 -1.33223235E+01 7.89572259E+00 -1.50625532E+01 -9.02732742E+00 -1.25733870E-01 1.37396142E+00 1.37396142E+00 2.96841267E+00 2.14294248E+00 -6.72585093E+00 6.52358340E-01 3.18161358E+00 1.05142671E+00 1.34116128E+00 3.63899331E+00 -1.04322668E+01 3.62805993E+00 8.96172714E+00 -1.03848888E+01 -9.20772819E+00 6.41424960E+00 1.35428134E+01 -1.68191829E+01 7.71714405E+00 7.71714405E+00 -1.20923183E+01 3.30552522E+00 -1.55618442E+00 1.30836114E+00 1.30836114E+00 1.29924999E+00 1.79489655E+00 -1.19337843E+01 8.01052308E+00 %FLAG MASS %FORMAT(5E16.8) 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.00800000E+00 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.00800000E+00 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.00800000E+00 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.00800000E+00 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 3 4 4 3 4 5 3 6 7 8 9 7 8 8 10 7 11 8 7 11 11 7 8 3 4 3 12 12 5 13 2 1 10 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 10 7 11 8 7 11 11 7 8 3 12 12 3 4 5 13 2 1 10 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 10 7 11 8 7 11 11 7 8 3 12 12 3 4 5 13 2 1 10 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 10 7 11 8 7 11 11 7 8 3 12 12 3 4 5 13 2 1 10 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 10 7 11 8 7 11 11 7 8 3 12 12 3 4 2 1 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 5 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 6 8 4 2 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 6 4 3 6 2 6 8 4 2 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 6 4 3 6 2 6 8 4 2 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 6 4 3 6 2 6 8 4 2 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 6 4 3 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 56 67 79 2 3 5 8 12 17 23 30 38 47 57 68 80 4 5 6 9 13 18 24 31 39 48 58 69 81 7 8 9 10 14 19 25 32 40 49 59 70 82 11 12 13 14 15 20 26 33 41 50 60 71 83 16 17 18 19 20 21 27 34 42 51 61 72 84 22 23 24 25 26 27 28 35 43 52 62 73 85 29 30 31 32 33 34 35 36 44 53 63 74 86 37 38 39 40 41 42 43 44 45 54 64 75 87 46 47 48 49 50 51 52 53 54 55 65 76 88 56 57 58 59 60 61 62 63 64 65 66 77 89 67 68 69 70 71 72 73 74 75 76 77 78 90 79 80 81 82 83 84 85 86 87 88 89 90 91 %FLAG RESIDUE_LABEL %FORMAT(20a4) DG5 DGP DGP DGP G3P %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 32 66 100 134 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 2.30000000E+02 3.40000000E+02 3.40000000E+02 3.10000000E+02 3.20000000E+02 4.61000000E+02 4.34000000E+02 4.81000000E+02 4.83000000E+02 4.34000000E+02 4.27000000E+02 5.70000000E+02 4.18000000E+02 4.47000000E+02 5.20000000E+02 4.14000000E+02 3.67000000E+02 5.29000000E+02 4.40000000E+02 4.36000000E+02 3.40000000E+02 3.37000000E+02 3.20000000E+02 5.53000000E+02 2.30000000E+02 5.25000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.61000000E+00 1.09000000E+00 1.09000000E+00 1.52600000E+00 1.41000000E+00 1.35400000E+00 1.01000000E+00 1.34000000E+00 1.33900000E+00 1.01000000E+00 1.38100000E+00 1.22900000E+00 1.38800000E+00 1.41900000E+00 1.37000000E+00 1.39100000E+00 1.08000000E+00 1.30400000E+00 1.37100000E+00 1.37400000E+00 1.09000000E+00 1.47500000E+00 1.41000000E+00 9.60000000E-01 1.61000000E+00 1.48000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 4.50000000E+01 1.00000000E+02 4.50000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 1.00000000E+02 3.50000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 8.00000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 8.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 4.00000000E+01 5.00000000E+01 5.00000000E+01 6.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 5.50000000E+01 1.00000000E+02 4.50000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.79070858E+00 1.88897066E+00 1.79070858E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.10312265E+00 2.09439600E+00 2.08217869E+00 2.09439600E+00 1.95826026E+00 2.05948940E+00 2.02458280E+00 2.15199189E+00 2.10486798E+00 2.08043336E+00 2.03854544E+00 2.18515316E+00 2.24798504E+00 1.94255229E+00 2.22878641E+00 2.26892900E+00 1.92684432E+00 2.14762857E+00 1.83957782E+00 1.81165254E+00 1.91113635E+00 2.14762857E+00 1.98793087E+00 1.85354046E+00 2.20260646E+00 1.91113635E+00 1.91113635E+00 2.24798504E+00 2.19562514E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.89368305E+00 1.88897066E+00 1.89368305E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.50000000E-01 1.20000000E+00 2.50000000E-01 0.00000000E+00 3.83333333E-01 1.55555556E-01 0.00000000E+00 2.40000000E+00 4.80000000E+00 1.50000000E+00 3.00000000E+00 1.35000000E+00 5.45000000E+00 4.15000000E+00 1.70000000E+00 1.00000000E+01 1.65000000E+00 2.55000000E+00 1.00000000E-01 3.83000000E-01 1.17500000E+00 1.44000000E-01 2.50000000E+00 6.50000000E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.66666667E-01 1.00000000E+00 1.10000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+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 %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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 5.81803229E+05 0.00000000E+00 7.91544157E+05 1.04308023E+06 0.00000000E+00 4.66922514E+04 6.78771368E+04 3.25969625E+03 0.00000000E+00 4.58874091E+05 6.28541240E+05 3.63097246E+04 3.61397723E+05 0.00000000E+00 3.15360051E+04 4.68930885E+04 2.09814978E+03 2.44050579E+04 1.32801250E+03 0.00000000E+00 7.44975864E+05 9.95480466E+05 6.20665997E+04 5.89818288E+05 4.24594555E+04 9.44293233E+05 0.00000000E+00 7.01803794E+05 9.24822270E+05 6.01816484E+04 5.57281136E+05 4.15766412E+04 8.82619071E+05 8.19971662E+05 0.00000000E+00 4.09427581E+04 5.98885646E+04 2.82099197E+03 3.17965283E+04 1.80748014E+03 5.46147253E+04 5.30987710E+04 2.43828624E+03 0.00000000E+00 4.71003287E+05 6.47841731E+05 3.69471530E+04 3.70622491E+05 2.47595516E+04 6.06829342E+05 5.74393458E+05 3.23283631E+04 3.79876399E+05 0.00000000E+00 1.40467023E+03 2.56678134E+03 5.94667300E+01 1.03954408E+03 3.20009193E+01 2.12601181E+03 2.27577561E+03 4.90239937E+01 1.02595236E+03 1.39982777E-01 0.00000000E+00 6.82786631E+04 9.71708117E+04 4.98586848E+03 5.33379252E+04 3.25969625E+03 8.96776989E+04 8.61541883E+04 4.33325458E+03 5.44261042E+04 1.07193646E+02 7.51607703E+03 0.00000000E+00 1.98683736E+06 2.54188684E+06 1.81087383E+05 1.58759528E+06 1.27716552E+05 2.45746558E+06 2.25370349E+06 1.60682053E+05 1.64263766E+06 8.41065839E+03 2.54238516E+05 6.02589390E+06 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 6.99746810E+02 0.00000000E+00 6.93079947E+02 6.75612247E+02 0.00000000E+00 1.03606917E+02 1.06076943E+02 1.43076527E+01 0.00000000E+00 5.89183300E+02 5.85549272E+02 8.66220817E+01 4.95732238E+02 0.00000000E+00 8.51470647E+01 8.81685417E+01 1.14788417E+01 7.10161395E+01 9.13231543E+00 0.00000000E+00 7.50714425E+02 7.36907417E+02 1.13252061E+02 6.33305958E+02 9.36708259E+01 8.01323529E+02 0.00000000E+00 6.14502845E+02 5.99015525E+02 9.40505980E+01 5.19163331E+02 7.81725398E+01 6.53361429E+02 5.31102864E+02 0.00000000E+00 9.59185913E+01 9.85097219E+01 1.31591746E+01 8.01410250E+01 1.05333009E+01 1.05031585E+02 8.73413012E+01 1.20953369E+01 0.00000000E+00 6.29300710E+02 6.26720080E+02 9.21192136E+01 5.29252520E+02 7.54103785E+01 6.77220874E+02 5.55666448E+02 8.51921330E+01 5.64885984E+02 0.00000000E+00 1.79702257E+01 2.06278363E+01 1.93248820E+00 1.46567808E+01 1.41762397E+00 2.09604198E+01 1.82891803E+01 1.73473071E+00 1.53505284E+01 9.37598976E-02 0.00000000E+00 1.25287818E+02 1.26919150E+02 1.76949863E+01 1.04986921E+02 1.43076527E+01 1.36131731E+02 1.12529845E+02 1.63092814E+01 1.11805549E+02 2.59456373E+00 2.17257828E+01 0.00000000E+00 1.27682121E+03 1.22636552E+03 2.01468199E+02 1.08210555E+03 1.69194406E+02 1.34630496E+03 1.08732781E+03 1.87626421E+02 1.16041466E+03 4.34187588E+01 2.38716853E+02 2.19561270E+03 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 81 84 2 81 87 2 75 78 3 60 63 7 60 66 7 51 54 10 33 36 17 24 27 21 15 18 3 6 9 3 6 12 3 0 3 24 186 189 3 177 180 2 177 183 2 162 165 7 162 168 7 153 156 10 135 138 17 126 129 21 117 120 3 108 111 3 108 114 3 96 99 24 288 291 3 279 282 2 279 285 2 264 267 7 264 270 7 255 258 10 237 240 17 228 231 21 219 222 3 210 213 3 210 216 3 198 201 24 390 393 3 381 384 2 381 387 2 366 369 7 366 372 7 357 360 10 339 342 17 330 333 21 321 324 3 312 315 3 312 318 3 300 303 24 498 501 24 492 495 3 483 486 2 483 489 2 468 471 7 468 474 7 459 462 10 441 444 17 432 435 21 423 426 3 414 417 3 414 420 3 402 405 24 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 90 93 1 75 81 4 75 90 5 69 72 6 57 60 8 57 69 9 51 57 11 45 48 12 45 51 13 42 45 14 42 72 15 39 42 16 33 39 18 30 33 19 30 72 20 24 30 22 24 81 4 21 24 5 15 21 5 15 75 4 6 15 4 3 6 23 192 195 1 186 192 5 177 186 4 171 174 6 159 162 8 159 171 9 153 159 11 147 150 12 147 153 13 144 147 14 144 174 15 141 144 16 135 141 18 132 135 19 132 174 20 126 132 22 126 177 4 123 126 5 117 123 5 117 186 4 108 117 4 105 108 5 93 96 25 93 102 26 93 105 1 294 297 1 288 294 5 279 288 4 273 276 6 261 264 8 261 273 9 255 261 11 249 252 12 249 255 13 246 249 14 246 276 15 243 246 16 237 243 18 234 237 19 234 276 20 228 234 22 228 279 4 225 228 5 219 225 5 219 288 4 210 219 4 207 210 5 195 198 25 195 204 26 195 207 1 396 399 1 390 396 5 381 390 4 375 378 6 363 366 8 363 375 9 357 363 11 351 354 12 351 357 13 348 351 14 348 378 15 345 348 16 339 345 18 336 339 19 336 378 20 330 336 22 330 381 4 327 330 5 321 327 5 321 390 4 312 321 4 309 312 5 297 300 25 297 306 26 297 309 1 492 498 23 483 492 4 477 480 6 465 468 8 465 477 9 459 465 11 453 456 12 453 459 13 450 453 14 450 480 15 447 450 16 441 447 18 438 441 19 438 480 20 432 438 22 432 483 4 429 432 5 423 429 5 423 492 4 414 423 4 411 414 5 399 402 25 399 408 26 399 411 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 84 81 87 4 78 75 81 6 78 75 90 7 75 81 84 8 75 81 87 8 63 60 66 10 57 60 63 12 57 60 66 12 54 51 57 14 45 51 54 19 36 33 39 26 30 33 36 30 27 24 30 34 27 24 81 35 24 81 84 8 24 81 87 8 21 24 27 39 18 15 21 7 18 15 75 6 15 75 78 6 12 6 15 6 9 6 12 42 9 6 15 6 6 15 18 6 3 6 9 43 3 6 12 43 0 3 6 45 189 186 192 7 183 177 186 8 180 177 183 4 180 177 186 8 177 186 189 6 165 162 168 10 159 162 165 12 159 162 168 12 156 153 159 14 147 153 156 19 138 135 141 26 132 135 138 30 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20 21 24 21 22 23 24 25 22 23 24 25 23 24 24 25 28 27 28 29 30 31 32 33 35 36 28 29 30 31 32 29 30 31 32 30 31 31 32 33 34 35 36 37 33 34 35 36 37 38 39 40 34 35 36 37 35 36 36 37 37 38 39 40 41 42 63 38 39 40 41 42 43 60 63 64 65 39 40 41 42 63 40 41 42 63 41 42 43 44 45 60 61 62 63 64 65 66 42 43 60 63 64 65 43 44 45 46 59 60 61 62 63 64 65 44 45 46 47 48 49 58 59 60 61 62 63 64 65 45 46 59 60 61 62 63 46 47 48 49 50 54 58 59 60 61 62 63 47 48 49 50 58 59 60 48 49 59 49 50 51 52 58 59 50 51 52 53 54 58 59 51 52 53 54 55 58 59 52 53 54 59 53 54 55 56 57 58 59 54 55 58 55 56 57 58 59 56 57 58 59 57 58 58 59 60 61 62 63 64 65 66 62 63 64 65 63 64 65 64 65 66 67 69 70 65 66 66 67 68 69 70 71 67 68 69 70 71 72 73 74 68 69 70 71 69 70 70 71 71 72 73 74 75 76 97 72 73 74 75 76 77 94 97 98 99 73 74 75 76 97 74 75 76 97 75 76 77 78 79 94 95 96 97 98 99 100 76 77 94 97 98 99 77 78 79 80 93 94 95 96 97 98 99 78 79 80 81 82 83 92 93 94 95 96 97 98 99 79 80 93 94 95 96 97 80 81 82 83 84 88 92 93 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H1 CT H1 OS CT H2 N* CK H5 NB CB C O NA H CA N2 H H NC CB CT HC HC CT H1 OS P OH HO O OS CT H1 H1 CT H1 OS CT H2 N* CK H5 NB CB C O NA H CA N2 H H NC CB CT HC HC CT H1 OS P OH HO O OS CT H1 H1 CT H1 OS CT H2 N* CK H5 NB CB C O NA H CA N2 H H NC CB CT HC HC CT H1 OS P OH HO O OS CT H1 H1 CT H1 OS CT H2 N* CK H5 NB CB C O NA H CA N2 H H NC CB CT HC HC CT H1 OH HO %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) M M M E E M E S 3 E B S E E B B E B E S B E E E B M E B E E M M S E E M M E E M E S 3 E B S E E B B E B E S B E E E B B E E M E M M S E E M M E E M E S 3 E B S E E B B E B E S B E E E B B E E M E M M S E E M M E E M E S 3 E B S E E B B E B E S B E E E B B E E M E M M S E E M M E E M E S 3 E B S E E B B E B E S B E E E B B E E M E M M %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 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