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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 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 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 1.00800000E+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 1.00800000E+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 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+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 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.60000000E+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 3.20600000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+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 1.20100000E+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 1.40100000E+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 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 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 1.00800000E+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 1.00800000E+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 3.20600000E+01 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 3.20600000E+01 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 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.00800000E+00 1.00800000E+00 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 5 6 7 7 6 7 1 3 8 8 3 5 5 3 5 5 3 8 6 7 1 2 3 8 3 5 3 5 5 5 3 5 5 5 6 7 1 2 3 8 3 8 8 9 10 6 7 1 2 3 8 3 8 8 11 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 3 8 8 1 2 6 1 2 2 1 2 2 6 7 1 2 3 8 3 5 5 6 7 1 2 2 6 7 1 2 3 8 8 6 7 1 2 3 8 8 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 8 8 11 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 6 12 6 9 10 6 12 6 12 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 2 3 8 3 8 8 11 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 8 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 8 8 1 2 6 1 2 2 1 2 2 6 7 1 2 3 8 3 5 5 6 1 6 13 1 2 6 14 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 3 5 5 5 3 5 5 3 5 5 5 6 7 1 2 3 8 8 6 7 1 2 3 8 3 8 3 5 5 5 9 10 6 7 1 2 3 8 3 8 8 11 6 7 1 2 3 8 8 6 7 1 2 3 8 3 8 8 9 10 6 7 1 3 8 8 3 5 5 3 5 5 3 8 6 7 1 2 3 8 3 5 5 6 6 12 6 12 6 12 6 12 6 12 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 8 8 11 6 7 1 2 3 8 3 8 8 11 6 7 1 2 3 8 3 5 5 3 5 5 3 5 5 3 4 4 1 2 2 2 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 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 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 11 7 8 4 3 6 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 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 7 4 7 4 3 7 3 7 4 7 4 3 7 3 10 4 16 7 15 9 8 3 2 1 7 5 4 3 2 1 1 7 3 10 4 11 7 8 4 3 6 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 10 8 4 7 3 6 4 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 11 7 8 4 3 6 7 3 10 4 16 7 15 9 8 3 2 1 7 5 4 3 2 1 1 7 3 7 4 7 4 3 7 3 10 4 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 12 7 11 5 4 8 6 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 16 7 15 9 8 3 2 1 7 5 4 3 2 1 1 7 3 7 4 7 4 3 7 3 10 4 14 7 10 7 6 3 2 1 2 1 7 3 10 4 10 7 6 3 2 1 7 3 7 4 7 4 3 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 12 5 4 10 8 4 6 3 5 3 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 11 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 56 67 79 92 2 3 5 8 12 17 23 30 38 47 57 68 80 93 4 5 6 9 13 18 24 31 39 48 58 69 81 94 7 8 9 10 14 19 25 32 40 49 59 70 82 95 11 12 13 14 15 20 26 33 41 50 60 71 83 96 16 17 18 19 20 21 27 34 42 51 61 72 84 97 22 23 24 25 26 27 28 35 43 52 62 73 85 98 29 30 31 32 33 34 35 36 44 53 63 74 86 99 37 38 39 40 41 42 43 44 45 54 64 75 87 100 46 47 48 49 50 51 52 53 54 55 65 76 88 101 56 57 58 59 60 61 62 63 64 65 66 77 89 102 67 68 69 70 71 72 73 74 75 76 77 78 90 103 79 80 81 82 83 84 85 86 87 88 89 90 91 104 92 93 94 95 96 97 98 99 100 101 102 103 104 105 %FLAG RESIDUE_LABEL %FORMAT(20a4) ASN GLU PRO VAL SER CYX ILE ARG ASN GLY GLY ILE CYX GLN TYR ARG CYX ILE GLY LEU ARG HIE LYS ILE GLY THR CYX GLY SER PRO PHE LYS CYX CYX LYS %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 17 32 46 62 73 83 102 126 140 147 154 173 183 200 221 245 255 274 281 300 324 341 363 382 389 403 413 420 431 445 465 487 497 507 %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 6.56000000E+02 3.40000000E+02 3.37000000E+02 5.53000000E+02 3.20000000E+02 1.66000000E+02 2.27000000E+02 4.34000000E+02 4.81000000E+02 3.37000000E+02 3.67000000E+02 4.69000000E+02 4.50000000E+02 4.69000000E+02 3.17000000E+02 3.67000000E+02 4.34000000E+02 4.27000000E+02 3.67000000E+02 4.77000000E+02 4.88000000E+02 4.10000000E+02 5.18000000E+02 3.17000000E+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 1.25000000E+00 1.09000000E+00 1.44900000E+00 9.60000000E-01 1.41000000E+00 2.03800000E+00 1.81000000E+00 1.01000000E+00 1.34000000E+00 1.46300000E+00 1.08000000E+00 1.40000000E+00 1.36400000E+00 1.40900000E+00 1.51000000E+00 1.08000000E+00 1.01000000E+00 1.38100000E+00 1.08000000E+00 1.34300000E+00 1.33500000E+00 1.39400000E+00 1.37100000E+00 1.50400000E+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 8.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 6.30000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 5.50000000E+01 5.00000000E+01 6.80000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 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 5.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 3.50000000E+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 2.19911580E+00 2.04203610E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.06018753E+00 1.91113635E+00 1.91462701E+00 1.92160833E+00 1.91113635E+00 2.05948940E+00 1.91113635E+00 1.89368305E+00 1.91113635E+00 1.80990721E+00 1.91113635E+00 2.00189351E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 2.06647072E+00 2.15024656E+00 1.94080696E+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 2.04203610E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 2.09439600E+00 2.09439600E+00 1.97396823E+00 1.91113635E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E+00 2.50000000E+00 0.00000000E+00 5.30000000E-01 1.50000000E-01 5.00000000E-01 8.00000000E-01 8.50000000E-01 1.55555556E-01 8.00000000E-02 7.00000000E-02 1.00000000E-01 1.50000000E-01 1.60000000E-01 1.70000000E+00 2.00000000E+00 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.66666667E-01 2.50000000E-01 3.33333333E-01 3.50000000E+00 6.00000000E-01 2.40000000E+00 0.00000000E+00 3.62500000E+00 2.30000000E+00 1.50000000E+00 2.32500000E+00 5.37500000E+00 5.00000000E+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 1.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 4.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+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 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 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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 %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 %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 7.44975864E+05 1.40467023E+03 7.91544157E+05 1.45985502E+04 6.82786631E+04 7.01803794E+05 4.71003287E+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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.01562190E+06 5.97860700E+03 2.09861767E+06 4.93469320E+04 2.02461849E+05 1.86068943E+06 1.32911052E+06 1.42791446E+05 1.61587928E+06 0.00000000E+00 4.19430400E+06 7.91627154E+04 8.90987508E+01 8.59947003E+04 1.21014911E+03 6.55825601E+03 7.62451550E+04 4.77908183E+04 4.33325458E+03 6.00750218E+04 0.00000000E+00 1.79647996E+05 5.71629601E+03 5.46147253E+04 4.90239937E+01 5.98885646E+04 7.50063100E+02 4.33325458E+03 5.30987710E+04 3.23283631E+04 2.82099197E+03 4.09427581E+04 0.00000000E+00 1.26338489E+05 3.76169105E+03 2.43828624E+03 6.58473870E+04 6.63368273E+01 7.18621074E+04 9.55000044E+02 5.34045360E+03 6.37148278E+04 3.93690817E+04 3.50301067E+03 4.96707306E+04 0.00000000E+00 1.50848032E+05 4.64559155E+03 3.03448006E+03 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 7.50714425E+02 1.79702257E+01 6.93079947E+02 5.79323581E+01 1.25287818E+02 6.14502845E+02 6.29300710E+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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.28923404E+03 3.87070358E+01 1.17824605E+03 1.11203892E+02 2.25248294E+02 1.04466382E+03 1.10369829E+03 1.89165096E+02 1.21753341E+03 0.00000000E+00 2.04800000E+03 1.26451907E+02 2.33864085E+00 1.18043746E+02 8.61880722E+00 2.00642027E+01 1.04660679E+02 1.03580945E+02 1.63092814E+01 1.16187983E+02 0.00000000E+00 2.09772716E+02 1.85196588E+01 1.05031585E+02 1.73473071E+00 9.85097219E+01 6.78541827E+00 1.63092814E+01 8.73413012E+01 8.51921330E+01 1.31591746E+01 9.59185913E+01 0.00000000E+00 1.75916126E+02 1.50233639E+01 1.20953369E+01 1.15327881E+02 2.01792524E+00 1.07908863E+02 7.65648470E+00 1.81057616E+01 9.56748258E+01 9.40124296E+01 1.46638650E+01 1.05648788E+02 0.00000000E+00 1.92224012E+02 1.66953734E+01 1.34932874E+01 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 69 72 4 69 75 4 60 63 4 60 66 4 54 57 11 48 51 3 123 126 11 114 117 4 114 120 4 105 108 4 105 111 4 96 99 11 96 102 11 165 168 4 165 171 4 165 174 4 153 156 4 153 159 4 153 162 4 147 150 4 141 144 11 135 138 3 204 207 13 195 198 11 195 201 11 189 192 11 183 186 3 228 231 11 228 234 11 222 225 11 216 219 3 285 288 4 285 291 4 285 294 4 276 279 4 276 282 4 264 267 4 264 270 4 264 273 4 258 261 4 252 255 11 246 249 3 360 363 17 360 366 17 351 354 17 351 357 17 342 345 17 333 336 11 333 339 11 324 327 4 324 330 4 315 318 4 315 321 4 309 312 11 303 306 3 402 405 3 402 408 3 387 390 4 387 393 4 381 384 11 375 378 3 423 426 11 423 429 11 417 420 3 444 447 11 444 450 11 438 441 3 498 501 4 498 504 4 498 507 4 489 492 4 489 495 4 477 480 4 477 483 4 477 486 4 471 474 4 465 468 11 459 462 3 528 531 11 528 534 11 522 525 11 516 519 3 582 585 3 582 588 3 567 570 4 567 573 4 558 561 4 558 564 4 552 555 11 546 549 3 648 651 20 642 645 20 636 639 13 627 630 20 621 624 20 609 612 4 609 615 4 603 606 11 597 600 3 717 720 17 717 723 17 708 711 17 708 714 17 699 702 17 690 693 11 690 696 11 681 684 4 681 687 4 672 675 4 672 678 4 666 669 11 660 663 3 744 747 11 744 750 11 738 741 11 732 735 3 801 804 4 801 807 4 801 810 4 792 795 4 792 798 4 780 783 4 780 786 4 780 789 4 774 777 4 768 771 11 762 765 3 825 828 11 825 831 11 819 822 3 879 882 4 879 885 4 879 888 4 867 870 4 867 873 4 867 876 4 861 864 4 852 855 4 852 858 4 846 849 11 840 843 3 954 957 17 954 960 17 945 948 17 945 951 17 936 939 17 927 930 11 927 933 11 918 921 4 918 924 4 909 912 4 909 915 4 903 906 11 897 900 3 1008 1011 25 1002 1005 26 996 999 28 981 984 4 981 987 4 975 978 11 969 972 3 1068 1071 8 1068 1074 8 1068 1077 8 1059 1062 6 1059 1065 6 1050 1053 4 1050 1056 4 1041 1044 4 1041 1047 4 1032 1035 4 1032 1038 4 1026 1029 11 1020 1023 3 1125 1128 4 1125 1131 4 1125 1134 4 1116 1119 4 1116 1122 4 1104 1107 4 1104 1110 4 1104 1113 4 1098 1101 4 1092 1095 11 1086 1089 3 1149 1152 11 1149 1155 11 1143 1146 3 1194 1197 13 1182 1185 4 1182 1188 4 1182 1191 4 1176 1179 11 1170 1173 11 1164 1167 3 1218 1221 11 1218 1224 11 1212 1215 11 1206 1209 3 1242 1245 11 1242 1248 11 1236 1239 3 1278 1281 13 1269 1272 11 1269 1275 11 1263 1266 11 1257 1260 3 1320 1323 11 1311 1314 4 1311 1317 4 1302 1305 4 1302 1308 4 1293 1296 11 1293 1299 11 1380 1383 20 1374 1377 20 1368 1371 20 1362 1365 20 1356 1359 20 1344 1347 4 1344 1350 4 1338 1341 11 1332 1335 3 1440 1443 8 1440 1446 8 1440 1449 8 1431 1434 6 1431 1437 6 1422 1425 4 1422 1428 4 1413 1416 4 1413 1419 4 1404 1407 4 1404 1410 4 1398 1401 11 1392 1395 3 1470 1473 11 1470 1476 11 1464 1467 11 1458 1461 3 1500 1503 11 1500 1506 11 1494 1497 11 1488 1491 3 1566 1569 8 1566 1572 8 1566 1575 8 1557 1560 6 1557 1563 6 1548 1551 4 1548 1554 4 1539 1542 4 1539 1545 4 1530 1533 4 1530 1536 4 1524 1527 11 1518 1521 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 87 90 1 87 93 2 78 81 10 78 84 10 69 78 5 60 69 7 54 60 7 54 87 5 48 54 12 129 132 1 129 135 2 123 129 5 114 123 7 105 114 7 96 105 7 93 96 12 93 123 12 177 180 1 177 183 2 147 153 7 147 165 7 141 147 7 141 177 5 135 141 12 210 213 1 210 216 2 195 204 14 189 195 7 189 210 5 183 189 12 240 243 1 240 246 2 237 1479 15 228 237 16 222 228 7 222 240 5 216 222 12 297 300 1 297 303 2 276 285 7 258 264 7 258 276 7 252 258 7 252 297 5 246 252 12 369 372 1 369 375 2 348 351 18 348 360 18 342 348 18 333 342 19 324 333 7 315 324 7 309 315 7 309 369 5 303 309 12 411 414 1 411 417 2 396 399 1 396 402 2 387 396 5 381 387 7 381 411 5 375 381 12 432 435 1 432 438 2 423 432 5 417 423 12 453 456 1 453 459 2 444 453 5 438 444 12 510 513 1 510 516 2 489 498 7 471 477 7 471 489 7 465 471 7 465 510 5 459 465 12 540 543 1 540 546 2 537 1227 15 528 537 16 522 528 7 522 540 5 516 522 12 591 594 1 591 597 2 576 579 1 576 582 2 567 576 5 558 567 7 552 558 7 552 591 5 546 552 12 654 657 1 654 660 2 642 648 21 633 636 22 633 642 23 627 633 23 621 627 21 618 621 21 618 648 21 609 618 24 603 609 7 603 654 5 597 603 12 726 729 1 726 732 2 705 708 18 705 717 18 699 705 18 690 699 19 681 690 7 672 681 7 666 672 7 666 726 5 660 666 12 756 759 1 756 762 2 753 1509 15 744 753 16 738 744 7 738 756 5 732 738 12 813 816 1 813 819 2 792 801 7 774 780 7 774 792 7 768 774 7 768 813 5 762 768 12 834 837 1 834 840 2 825 834 5 819 825 12 891 894 1 891 897 2 861 867 7 861 879 7 852 861 7 846 852 7 846 891 5 840 846 12 963 966 1 963 969 2 942 945 18 942 954 18 936 942 18 927 936 19 918 927 7 909 918 7 903 909 7 903 963 5 897 903 12 1014 1017 1 1014 1020 2 1002 1008 27 996 1002 29 993 996 30 990 993 31 990 1008 32 981 990 33 975 981 7 975 1014 5 969 975 12 1080 1083 1 1080 1086 2 1059 1068 9 1050 1059 7 1041 1050 7 1032 1041 7 1026 1032 7 1026 1080 5 1020 1026 12 1137 1140 1 1137 1143 2 1116 1125 7 1098 1104 7 1098 1116 7 1092 1098 7 1092 1137 5 1086 1092 12 1158 1161 1 1158 1164 2 1149 1158 5 1143 1149 12 1200 1203 1 1200 1206 2 1176 1182 7 1176 1194 14 1170 1176 7 1170 1200 5 1164 1170 12 1230 1233 1 1230 1236 2 1218 1227 16 1212 1218 7 1212 1230 5 1206 1212 12 1251 1254 1 1251 1257 2 1242 1251 5 1236 1242 12 1284 1287 1 1284 1290 2 1269 1278 14 1263 1269 7 1263 1284 5 1257 1263 12 1326 1329 1 1326 1332 2 1320 1326 5 1311 1320 7 1302 1311 7 1293 1302 7 1290 1293 12 1290 1320 12 1386 1389 1 1386 1392 2 1374 1380 21 1368 1374 21 1362 1368 21 1356 1362 21 1353 1356 21 1353 1380 21 1344 1353 24 1338 1344 7 1338 1386 5 1332 1338 12 1452 1455 1 1452 1458 2 1431 1440 9 1422 1431 7 1413 1422 7 1404 1413 7 1398 1404 7 1398 1452 5 1392 1398 12 1482 1485 1 1482 1488 2 1470 1479 16 1464 1470 7 1464 1482 5 1458 1464 12 1512 1515 1 1512 1518 2 1500 1509 16 1494 1500 7 1494 1512 5 1488 1494 12 1578 1581 10 1578 1584 10 1557 1566 9 1548 1557 7 1539 1548 7 1530 1539 7 1524 1530 7 1524 1578 5 1518 1524 12 %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 75 69 78 5 72 69 75 6 72 69 78 5 66 60 69 12 63 60 66 6 63 60 69 12 60 69 72 12 60 69 75 12 57 54 60 20 57 54 87 21 54 60 63 12 54 60 66 12 51 48 54 23 48 54 57 24 129 135 138 2 126 123 129 21 120 114 123 12 117 114 120 6 117 114 123 12 114 123 126 20 111 105 114 12 108 105 111 6 108 105 114 12 105 114 117 12 105 114 120 12 102 96 105 20 99 96 102 27 99 96 105 20 96 105 108 12 96 105 111 12 93 96 99 24 93 96 102 24 93 123 126 24 177 183 186 2 171 165 174 6 168 165 171 6 168 165 174 6 159 153 162 6 156 153 159 6 156 153 162 6 150 147 153 12 150 147 165 12 147 153 156 12 147 153 159 12 147 153 162 12 147 165 168 12 147 165 171 12 147 165 174 12 144 141 147 20 144 141 177 21 141 147 150 12 138 135 141 23 135 141 144 24 210 216 219 2 201 195 204 29 198 195 201 27 198 195 204 29 195 204 207 30 192 189 195 20 192 189 210 21 189 195 198 20 189 195 201 20 186 183 189 23 183 189 192 24 240 246 249 2 234 228 237 33 231 228 234 27 231 228 237 33 225 222 228 20 225 222 240 21 222 228 231 20 222 228 234 20 219 216 222 23 216 222 225 24 297 303 306 2 291 285 294 6 288 285 291 6 288 285 294 6 282 276 285 12 279 276 282 6 279 276 285 12 276 285 288 12 276 285 291 12 276 285 294 12 270 264 273 6 267 264 270 6 267 264 273 6 261 258 264 12 261 258 276 12 258 264 267 12 258 264 270 12 258 264 273 12 258 276 279 12 258 276 282 12 255 252 258 20 255 252 297 21 252 258 261 12 249 246 252 23 246 252 255 24 369 375 378 2 363 360 366 35 354 351 357 35 348 351 354 37 348 351 357 37 348 360 363 37 348 360 366 37 345 342 348 37 339 333 342 38 336 333 339 27 336 333 342 38 333 342 345 39 330 324 333 12 327 324 330 6 327 324 333 12 324 333 336 20 324 333 339 20 321 315 324 12 318 315 321 6 318 315 324 12 315 324 327 12 315 324 330 12 312 309 315 20 312 309 369 21 309 315 318 12 309 315 321 12 306 303 309 23 303 309 312 24 411 417 420 2 405 402 408 4 396 402 405 2 396 402 408 2 393 387 396 5 390 387 393 6 390 387 396 5 384 381 387 20 384 381 411 21 381 387 390 12 381 387 393 12 378 375 381 23 375 381 384 24 432 438 441 2 429 423 432 21 426 423 429 27 426 423 432 21 420 417 423 23 417 423 426 24 417 423 429 24 453 459 462 2 450 444 453 21 447 444 450 27 447 444 453 21 441 438 444 23 438 444 447 24 438 444 450 24 510 516 519 2 504 498 507 6 501 498 504 6 501 498 507 6 495 489 498 12 492 489 495 6 492 489 498 12 489 498 501 12 489 498 504 12 489 498 507 12 483 477 486 6 480 477 483 6 480 477 486 6 474 471 477 12 474 471 489 12 471 477 480 12 471 477 483 12 471 477 486 12 471 489 492 12 471 489 495 12 468 465 471 20 468 465 510 21 465 471 474 12 462 459 465 23 459 465 468 24 540 546 549 2 534 528 537 33 531 528 534 27 531 528 537 33 525 522 528 20 525 522 540 21 522 528 531 20 522 528 534 20 519 516 522 23 516 522 525 24 591 597 600 2 585 582 588 4 576 582 585 2 576 582 588 2 573 567 576 5 570 567 573 6 570 567 576 5 564 558 567 12 561 558 564 6 561 558 567 12 558 567 570 12 558 567 573 12 555 552 558 20 555 552 591 21 552 558 561 12 552 558 564 12 549 546 552 23 546 552 555 24 654 660 663 2 645 642 648 42 642 648 651 42 633 636 639 44 633 642 645 45 630 627 633 45 624 621 627 42 621 627 630 42 618 621 624 42 618 648 651 42 615 609 618 49 612 609 615 6 612 609 618 49 606 603 609 20 606 603 654 21 603 609 612 12 603 609 615 12 600 597 603 23 597 603 606 24 726 732 735 2 720 717 723 35 711 708 714 35 705 708 711 37 705 708 714 37 705 717 720 37 705 717 723 37 702 699 705 37 696 690 699 38 693 690 696 27 693 690 699 38 690 699 702 39 687 681 690 12 684 681 687 6 684 681 690 12 681 690 693 20 681 690 696 20 678 672 681 12 675 672 678 6 675 672 681 12 672 681 684 12 672 681 687 12 669 666 672 20 669 666 726 21 666 672 675 12 666 672 678 12 663 660 666 23 660 666 669 24 756 762 765 2 750 744 753 33 747 744 750 27 747 744 753 33 741 738 744 20 741 738 756 21 738 744 747 20 738 744 750 20 735 732 738 23 732 738 741 24 813 819 822 2 807 801 810 6 804 801 807 6 804 801 810 6 798 792 801 12 795 792 798 6 795 792 801 12 792 801 804 12 792 801 807 12 792 801 810 12 786 780 789 6 783 780 786 6 783 780 789 6 777 774 780 12 777 774 792 12 774 780 783 12 774 780 786 12 774 780 789 12 774 792 795 12 774 792 798 12 771 768 774 20 771 768 813 21 768 774 777 12 765 762 768 23 762 768 771 24 834 840 843 2 831 825 834 21 828 825 831 27 828 825 834 21 822 819 825 23 819 825 828 24 819 825 831 24 891 897 900 2 885 879 888 6 882 879 885 6 882 879 888 6 873 867 876 6 870 867 873 6 870 867 876 6 864 861 867 12 864 861 879 12 861 867 870 12 861 867 873 12 861 867 876 12 861 879 882 12 861 879 885 12 861 879 888 12 858 852 861 12 855 852 858 6 855 852 861 12 852 861 864 12 849 846 852 20 849 846 891 21 846 852 855 12 846 852 858 12 843 840 846 23 840 846 849 24 963 969 972 2 957 954 960 35 948 945 951 35 942 945 948 37 942 945 951 37 942 954 957 37 942 954 960 37 939 936 942 37 933 927 936 38 930 927 933 27 930 927 936 38 927 936 939 39 924 918 927 12 921 918 924 6 921 918 927 12 918 927 930 20 918 927 933 20 915 909 918 12 912 909 915 6 912 909 918 12 909 918 921 12 909 918 924 12 906 903 909 20 906 903 963 21 903 909 912 12 903 909 915 12 900 897 903 23 897 903 906 24 1014 1020 1023 2 1005 1002 1008 52 1002 1008 1011 53 999 996 1002 54 996 1002 1005 55 993 996 999 58 990 1008 1011 62 987 981 990 63 984 981 987 6 984 981 990 63 978 975 981 20 978 975 1014 21 975 981 984 12 975 981 987 12 972 969 975 23 969 975 978 24 1080 1086 1089 2 1074 1068 1077 14 1071 1068 1074 14 1071 1068 1077 14 1065 1059 1068 15 1062 1059 1065 67 1062 1059 1068 15 1059 1068 1071 13 1059 1068 1074 13 1059 1068 1077 13 1056 1050 1059 12 1053 1050 1056 6 1053 1050 1059 12 1050 1059 1062 10 1050 1059 1065 10 1047 1041 1050 12 1044 1041 1047 6 1044 1041 1050 12 1041 1050 1053 12 1041 1050 1056 12 1038 1032 1041 12 1035 1032 1038 6 1035 1032 1041 12 1032 1041 1044 12 1032 1041 1047 12 1029 1026 1032 20 1029 1026 1080 21 1026 1032 1035 12 1026 1032 1038 12 1023 1020 1026 23 1020 1026 1029 24 1137 1143 1146 2 1131 1125 1134 6 1128 1125 1131 6 1128 1125 1134 6 1122 1116 1125 12 1119 1116 1122 6 1119 1116 1125 12 1116 1125 1128 12 1116 1125 1131 12 1116 1125 1134 12 1110 1104 1113 6 1107 1104 1110 6 1107 1104 1113 6 1101 1098 1104 12 1101 1098 1116 12 1098 1104 1107 12 1098 1104 1110 12 1098 1104 1113 12 1098 1116 1119 12 1098 1116 1122 12 1095 1092 1098 20 1095 1092 1137 21 1092 1098 1101 12 1089 1086 1092 23 1086 1092 1095 24 1158 1164 1167 2 1155 1149 1158 21 1152 1149 1155 27 1152 1149 1158 21 1146 1143 1149 23 1143 1149 1152 24 1143 1149 1155 24 1200 1206 1209 2 1188 1182 1191 6 1185 1182 1188 6 1185 1182 1191 6 1179 1176 1182 20 1179 1176 1194 29 1176 1182 1185 12 1176 1182 1188 12 1176 1182 1191 12 1176 1194 1197 30 1173 1170 1176 20 1173 1170 1200 21 1170 1176 1179 20 1167 1164 1170 23 1164 1170 1173 24 1230 1236 1239 2 1224 1218 1227 33 1221 1218 1224 27 1221 1218 1227 33 1215 1212 1218 20 1215 1212 1230 21 1212 1218 1221 20 1212 1218 1224 20 1209 1206 1212 23 1206 1212 1215 24 1251 1257 1260 2 1248 1242 1251 21 1245 1242 1248 27 1245 1242 1251 21 1239 1236 1242 23 1236 1242 1245 24 1236 1242 1248 24 1275 1269 1278 29 1272 1269 1275 27 1272 1269 1278 29 1269 1278 1281 30 1266 1263 1269 20 1266 1263 1284 21 1263 1269 1272 20 1263 1269 1275 20 1260 1257 1263 23 1257 1263 1266 24 1326 1332 1335 2 1323 1320 1326 21 1317 1311 1320 12 1314 1311 1317 6 1314 1311 1320 12 1311 1320 1323 20 1308 1302 1311 12 1305 1302 1308 6 1305 1302 1311 12 1302 1311 1314 12 1302 1311 1317 12 1299 1293 1302 20 1296 1293 1299 27 1296 1293 1302 20 1293 1302 1305 12 1293 1302 1308 12 1290 1293 1296 24 1290 1293 1299 24 1290 1320 1323 24 1386 1392 1395 2 1377 1374 1380 42 1374 1380 1383 42 1371 1368 1374 42 1368 1374 1377 42 1365 1362 1368 42 1362 1368 1371 42 1359 1356 1362 42 1356 1362 1365 42 1353 1356 1359 42 1353 1380 1383 42 1350 1344 1353 49 1347 1344 1350 6 1347 1344 1353 49 1341 1338 1344 20 1341 1338 1386 21 1338 1344 1347 12 1338 1344 1350 12 1335 1332 1338 23 1332 1338 1341 24 1452 1458 1461 2 1446 1440 1449 14 1443 1440 1446 14 1443 1440 1449 14 1437 1431 1440 15 1434 1431 1437 67 1434 1431 1440 15 1431 1440 1443 13 1431 1440 1446 13 1431 1440 1449 13 1428 1422 1431 12 1425 1422 1428 6 1425 1422 1431 12 1422 1431 1434 10 1422 1431 1437 10 1419 1413 1422 12 1416 1413 1419 6 1416 1413 1422 12 1413 1422 1425 12 1413 1422 1428 12 1410 1404 1413 12 1407 1404 1410 6 1407 1404 1413 12 1404 1413 1416 12 1404 1413 1419 12 1401 1398 1404 20 1401 1398 1452 21 1398 1404 1407 12 1398 1404 1410 12 1395 1392 1398 23 1392 1398 1401 24 1482 1488 1491 2 1476 1470 1479 33 1473 1470 1476 27 1473 1470 1479 33 1467 1464 1470 20 1467 1464 1482 21 1464 1470 1473 20 1464 1470 1476 20 1461 1458 1464 23 1458 1464 1467 24 1512 1518 1521 2 1506 1500 1509 33 1503 1500 1506 27 1503 1500 1509 33 1497 1494 1500 20 1497 1494 1512 21 1494 1500 1503 20 1494 1500 1506 20 1491 1488 1494 23 1488 1494 1497 24 1572 1566 1575 14 1569 1566 1572 14 1569 1566 1575 14 1563 1557 1566 15 1560 1557 1563 67 1560 1557 1566 15 1557 1566 1569 13 1557 1566 1572 13 1557 1566 1575 13 1554 1548 1557 12 1551 1548 1554 6 1551 1548 1557 12 1548 1557 1560 10 1548 1557 1563 10 1545 1539 1548 12 1542 1539 1545 6 1542 1539 1548 12 1539 1548 1551 12 1539 1548 1554 12 1536 1530 1539 12 1533 1530 1536 6 1533 1530 1539 12 1530 1539 1542 12 1530 1539 1545 12 1527 1524 1530 20 1527 1524 1578 21 1524 1530 1533 12 1524 1530 1536 12 1521 1518 1524 23 1518 1524 1527 24 %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 90 87 93 1 87 93 96 3 87 93 123 3 81 78 84 18 69 78 81 19 69 78 84 19 60 54 87 7 60 69 78 7 54 60 69 22 54 87 90 8 54 87 93 9 48 54 60 25 48 54 87 26 132 129 135 1 129 135 141 3 123 129 132 8 123 129 135 9 114 123 129 7 105 114 123 22 96 93 123 28 96 105 114 22 93 96 105 25 93 123 114 25 93 123 129 26 180 177 183 1 177 183 189 3 153 147 165 22 147 141 177 7 141 147 153 22 141 147 165 22 141 177 180 8 141 177 183 9 135 141 147 25 135 141 177 26 213 210 216 1 210 216 222 3 195 189 210 7 189 195 204 31 189 210 213 8 189 210 216 9 183 189 195 25 183 189 210 26 243 240 246 1 240 246 252 3 237 1479 1470 32 228 222 240 7 228 237 1479 32 222 228 237 34 222 240 243 8 222 240 246 9 216 222 228 25 216 222 240 26 300 297 303 1 297 303 309 3 264 258 276 22 258 252 297 7 258 276 285 22 252 258 264 22 252 258 276 22 252 297 300 8 252 297 303 9 246 252 258 25 246 252 297 26 372 369 375 1 369 375 381 3 351 348 360 36 342 348 351 36 342 348 360 36 333 342 348 40 324 333 342 41 315 309 369 7 315 324 333 22 309 315 324 22 309 369 372 8 309 369 375 9 303 309 315 25 303 309 369 26 414 411 417 1 411 417 423 3 399 396 402 1 387 381 411 7 387 396 399 8 387 396 402 9 381 387 396 7 381 411 414 8 381 411 417 9 375 381 387 25 375 381 411 26 435 432 438 1 432 438 444 3 423 432 435 8 423 432 438 9 417 423 432 26 456 453 459 1 453 459 465 3 444 453 456 8 444 453 459 9 438 444 453 26 513 510 516 1 510 516 522 3 477 471 489 22 471 465 510 7 471 489 498 22 465 471 477 22 465 471 489 22 465 510 513 8 465 510 516 9 459 465 471 25 459 465 510 26 543 540 546 1 540 546 552 3 537 1227 1218 32 528 522 540 7 528 537 1227 32 522 528 537 34 522 540 543 8 522 540 546 9 516 522 528 25 516 522 540 26 594 591 597 1 591 597 603 3 579 576 582 1 567 576 579 8 567 576 582 9 558 552 591 7 558 567 576 7 552 558 567 22 552 591 594 8 552 591 597 9 546 552 558 25 546 552 591 26 657 654 660 1 654 660 666 3 636 633 642 43 633 642 648 46 627 633 636 43 627 633 642 47 621 618 648 48 621 627 633 46 618 621 627 48 618 648 642 48 609 603 654 7 609 618 621 50 609 618 648 50 603 609 618 51 603 654 657 8 603 654 660 9 597 603 609 25 597 603 654 26 729 726 732 1 726 732 738 3 708 705 717 36 699 705 708 36 699 705 717 36 690 699 705 40 681 690 699 41 672 666 726 7 672 681 690 22 666 672 681 22 666 726 729 8 666 726 732 9 660 666 672 25 660 666 726 26 759 756 762 1 756 762 768 3 753 1509 1500 32 744 738 756 7 744 753 1509 32 738 744 753 34 738 756 759 8 738 756 762 9 732 738 744 25 732 738 756 26 816 813 819 1 813 819 825 3 780 774 792 22 774 768 813 7 774 792 801 22 768 774 780 22 768 774 792 22 768 813 816 8 768 813 819 9 762 768 774 25 762 768 813 26 837 834 840 1 834 840 846 3 825 834 837 8 825 834 840 9 819 825 834 26 894 891 897 1 891 897 903 3 867 861 879 22 852 846 891 7 852 861 867 22 852 861 879 22 846 852 861 22 846 891 894 8 846 891 897 9 840 846 852 25 840 846 891 26 966 963 969 1 963 969 975 3 945 942 954 36 936 942 945 36 936 942 954 36 927 936 942 40 918 927 936 41 909 903 963 7 909 918 927 22 903 909 918 22 903 963 966 8 903 963 969 9 897 903 909 25 897 903 963 26 1017 1014 1020 1 1014 1020 1026 3 996 1002 1008 56 993 990 1008 57 993 996 1002 59 990 993 996 60 990 1008 1002 61 981 975 1014 7 981 990 993 64 981 990 1008 65 975 981 990 66 975 1014 1017 8 975 1014 1020 9 969 975 981 25 969 975 1014 26 1083 1080 1086 1 1080 1086 1092 3 1050 1059 1068 16 1041 1050 1059 22 1032 1026 1080 7 1032 1041 1050 22 1026 1032 1041 22 1026 1080 1083 8 1026 1080 1086 9 1020 1026 1032 25 1020 1026 1080 26 1140 1137 1143 1 1137 1143 1149 3 1104 1098 1116 22 1098 1092 1137 7 1098 1116 1125 22 1092 1098 1104 22 1092 1098 1116 22 1092 1137 1140 8 1092 1137 1143 9 1086 1092 1098 25 1086 1092 1137 26 1161 1158 1164 1 1158 1164 1170 3 1149 1158 1161 8 1149 1158 1164 9 1143 1149 1158 26 1203 1200 1206 1 1200 1206 1212 3 1182 1176 1194 31 1176 1170 1200 7 1170 1176 1182 22 1170 1176 1194 31 1170 1200 1203 8 1170 1200 1206 9 1164 1170 1176 25 1164 1170 1200 26 1233 1230 1236 1 1230 1236 1242 3 1218 1212 1230 7 1212 1218 1227 34 1212 1230 1233 8 1212 1230 1236 9 1206 1212 1218 25 1206 1212 1230 26 1254 1251 1257 1 1251 1257 1263 3 1242 1251 1254 8 1242 1251 1257 9 1236 1242 1251 26 1287 1284 1290 1 1284 1290 1293 3 1284 1290 1320 3 1269 1263 1284 7 1263 1269 1278 31 1263 1284 1287 8 1263 1284 1290 9 1257 1263 1269 25 1257 1263 1284 26 1329 1326 1332 1 1326 1332 1338 3 1320 1326 1329 8 1320 1326 1332 9 1311 1320 1326 7 1302 1311 1320 22 1293 1290 1320 28 1293 1302 1311 22 1290 1293 1302 25 1290 1320 1311 25 1290 1320 1326 26 1389 1386 1392 1 1386 1392 1398 3 1368 1374 1380 48 1362 1368 1374 48 1356 1353 1380 48 1356 1362 1368 48 1353 1356 1362 48 1353 1380 1374 48 1344 1338 1386 7 1344 1353 1356 50 1344 1353 1380 50 1338 1344 1353 51 1338 1386 1389 8 1338 1386 1392 9 1332 1338 1344 25 1332 1338 1386 26 1455 1452 1458 1 1452 1458 1464 3 1422 1431 1440 16 1413 1422 1431 22 1404 1398 1452 7 1404 1413 1422 22 1398 1404 1413 22 1398 1452 1455 8 1398 1452 1458 9 1392 1398 1404 25 1392 1398 1452 26 1485 1482 1488 1 1482 1488 1494 3 1470 1464 1482 7 1464 1470 1479 34 1464 1482 1485 8 1464 1482 1488 9 1458 1464 1470 25 1458 1464 1482 26 1515 1512 1518 1 1512 1518 1524 3 1500 1494 1512 7 1494 1500 1509 34 1494 1512 1515 8 1494 1512 1518 9 1488 1494 1500 25 1488 1494 1512 26 1581 1578 1584 18 1548 1557 1566 16 1539 1548 1557 22 1530 1524 1578 7 1530 1539 1548 22 1524 1530 1539 22 1524 1578 1581 19 1524 1578 1584 19 1518 1524 1530 25 1518 1524 1578 26 %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 9 24 18 27 30 7 24 18 -27 30 10 24 18 27 33 3 21 18 12 42 9 21 18 27 30 7 21 18 -27 30 3 21 18 -27 30 10 21 18 27 33 3 18 27 33 36 2 18 27 33 39 2 15 12 18 21 9 15 12 18 24 9 15 12 18 27 9 15 12 42 45 3 15 12 42 48 3 12 42 48 51 2 9 0 12 15 9 9 0 12 18 9 9 0 12 42 9 6 0 12 15 9 6 0 12 18 9 6 0 12 42 9 3 0 12 15 9 3 0 12 18 9 3 0 12 42 9 0 12 18 21 9 0 12 18 24 9 87 93 96 99 3 87 93 96 102 3 87 93 123 126 3 75 69 78 81 3 75 69 78 84 3 72 69 78 81 3 72 69 78 84 3 66 60 54 87 9 66 60 69 72 13 66 60 69 75 13 66 60 69 78 9 63 60 54 87 9 63 60 69 72 13 63 60 69 75 13 63 60 69 78 9 57 54 60 63 9 57 54 60 66 9 57 54 60 69 9 57 54 87 90 7 57 54 -87 90 10 57 54 87 93 3 54 60 69 72 14 54 60 69 75 14 51 48 54 57 3 51 48 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360 357 358 359 360 358 359 360 359 360 360 0 362 363 364 365 366 367 380 363 364 365 364 365 366 367 368 369 373 380 381 382 365 366 367 380 366 367 368 369 370 371 372 373 374 375 376 380 381 382 383 384 367 368 369 373 380 381 382 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 369 370 371 372 373 374 375 376 380 370 371 372 373 374 375 376 380 371 372 373 372 373 373 374 375 376 377 378 379 380 375 376 377 378 379 376 377 378 379 377 378 379 378 379 379 0 381 382 383 384 385 386 387 382 383 384 383 384 385 386 387 388 389 384 385 386 387 385 386 387 388 389 390 391 386 387 388 389 387 388 389 388 389 390 391 392 393 401 389 390 391 390 391 392 393 394 395 399 401 402 403 391 392 393 401 392 393 394 395 396 397 398 399 400 401 402 403 404 405 393 394 395 399 401 402 403 394 395 396 397 398 399 400 401 402 403 395 396 397 398 399 400 401 396 397 398 399 400 401 397 398 399 398 399 399 400 401 0 402 403 404 405 406 407 411 403 404 405 404 405 406 407 408 409 410 411 412 413 405 406 407 411 406 407 408 409 410 411 412 413 414 415 407 408 409 410 411 412 413 408 409 410 411 412 413 409 410 411 410 411 411 412 413 414 415 416 417 418 413 414 415 414 415 416 417 418 419 420 415 416 417 418 416 417 418 419 420 421 422 417 418 419 420 418 419 420 419 420 421 422 423 424 429 420 421 422 421 422 423 424 425 426 427 429 430 431 422 423 424 429 423 424 425 426 427 428 429 430 431 432 441 424 425 426 427 429 430 431 425 426 427 428 429 430 431 426 427 428 429 427 428 429 428 429 0 430 431 432 433 434 435 438 441 442 443 431 432 441 432 433 434 435 436 437 438 439 440 441 442 443 444 445 433 434 435 436 437 438 439 440 441 442 443 434 435 436 437 438 441 435 436 437 438 441 436 437 438 439 440 441 442 443 437 438 439 440 441 438 439 440 441 439 440 441 442 443 444 445 440 441 442 443 441 442 443 442 443 444 445 446 447 443 444 445 444 445 446 447 448 449 463 445 446 447 446 447 448 449 450 451 452 463 464 465 447 448 449 463 448 449 450 451 452 453 461 463 464 465 466 467 449 450 451 452 463 464 465 450 451 452 453 454 455 459 461 462 463 464 465 451 452 453 461 463 452 453 461 463 453 454 455 456 457 459 460 461 462 463 454 455 456 457 458 459 461 462 455 456 457 461 456 457 458 459 460 461 457 458 459 458 459 460 461 462 459 460 461 460 461 462 461 462 462 0 464 465 466 467 468 469 485 465 466 467 466 467 468 469 470 471 472 485 486 487 467 468 469 485 468 469 470 471 472 473 474 475 485 486 487 488 489 469 470 471 472 485 486 487 470 471 472 473 474 475 476 477 478 485 486 487 471 472 473 474 475 485 472 473 474 475 485 473 474 475 476 477 478 479 480 481 485 474 475 476 477 478 475 476 477 478 476 477 478 479 480 481 482 483 484 477 478 479 480 481 478 479 480 481 479 480 481 482 483 484 480 481 482 483 484 481 482 483 484 482 483 484 483 484 484 0 486 487 488 489 490 491 495 487 488 489 488 489 490 491 492 493 494 495 496 497 489 490 491 495 490 491 492 493 494 495 496 497 498 499 491 492 493 494 495 496 497 492 493 494 495 496 497 493 494 495 494 495 495 496 497 498 499 500 501 505 497 498 499 498 499 500 501 502 503 504 505 506 507 499 500 501 505 500 501 502 503 504 505 506 507 508 509 501 502 503 504 505 506 507 502 503 504 505 506 507 503 504 505 504 505 505 506 507 508 509 510 511 527 507 508 509 508 509 510 511 512 513 514 527 528 529 509 510 511 527 510 511 512 513 514 515 516 517 527 528 529 511 512 513 514 527 528 529 512 513 514 515 516 517 518 519 520 527 528 529 513 514 515 516 517 527 514 515 516 517 527 515 516 517 518 519 520 521 522 523 527 516 517 518 519 520 517 518 519 520 518 519 520 521 522 523 524 525 526 519 520 521 522 523 520 521 522 523 521 522 523 524 525 526 522 523 524 525 526 523 524 525 526 524 525 526 525 526 526 0 528 529 529 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 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 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 H1 H1 S 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 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 H1 C O N H CT H1 H1 C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT H1 H1 S 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 CA CA HA CA HA C OH HO CA HA CA HA 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 S 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 H1 C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC CC NB 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 CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 H1 C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT H1 H1 S C O N H CT H1 H1 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 CA CA HA CA HA CA HA CA HA CA HA 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 S C O N H CT H1 CT H1 H1 S C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H 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 E B E E M E M 3 E E 3 E E B E E M E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E S E M E M E M E 3 E E E M E M E M E 3 E 3 E E E 3 E E 3 E E E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E E B E B E E M E M E M E E M E M E M E E M E M E M E 3 E 3 E E E 3 E E 3 E E E M E M E M E 3 E 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 B S E S 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 E M E M E M E 3 E 3 E E E 3 E E 3 E E E M E M E M E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E E B E S E B E B E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E 3 E E E 3 E E 3 E E E M E M E M E E M E M E M E 3 E 3 E E E S E M E M E M E 3 E E E M E M E M E E M E M E M E 3 E E S E M E M 3 E E 3 E E B E E M E M E M E M E 3 E E B B E B E B E S E S E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E E M E BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 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 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