%VERSION VERSION_STAMP = V0001.000 DATE = 07/21/07 18:54:21 %FLAG TITLE %FORMAT(20a4) %FLAG POINTERS %FORMAT(10I8) 40 12 12 30 26 47 54 75 0 0 206 1 30 47 75 25 46 36 21 0 0 0 0 0 0 0 0 0 40 0 0 %FLAG ATOM_NAME %FORMAT(20a4) O1B PB O2B O3B O3A PA O1A O2A O5* C5* H50 H51 C4* H40 O4* C1* H10 N9 C8 H80 N7 C5 C6 O6 N1 H1N C2 N2 H21 H22 N3 C4 C3* H30 C2* H20 O2* H2* O3* H3* %FLAG CHARGE %FORMAT(5E16.8) -1.74059410E+01 2.49135286E+01 -1.74059410E+01 -1.74059410E+01 -1.15638716E+01 2.72040717E+01 -1.72638070E+01 -1.72638070E+01 -1.19884512E+01 1.01680434E+00 1.23729417E+00 1.23729417E+00 1.94067495E+00 2.13929802E+00 -6.46527204E+00 3.48045930E-01 3.65539338E+00 8.96537160E-01 2.50374402E+00 2.98845720E+00 -1.04031111E+01 3.17796912E+00 8.69203710E+00 -1.01990213E+01 -8.72301501E+00 6.23931552E+00 1.39528151E+01 -1.76246086E+01 7.95221172E+00 7.95221172E+00 -1.15219603E+01 2.22676506E+00 3.68454906E+00 1.12067145E+00 1.22089410E+00 1.77120756E+00 -1.11866700E+01 7.62785478E+00 -1.19192064E+01 7.97407848E+00 %FLAG MASS %FORMAT(5E16.8) 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 3.09700000E+01 1.60000000E+01 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 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.60000000E+01 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 1 1 3 2 1 1 3 4 5 5 4 5 3 4 6 7 8 9 7 8 8 1 7 10 8 7 10 10 7 8 4 5 4 5 11 12 11 12 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 5 7 3 2 5 7 3 2 7 10 5 4 12 6 11 15 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 7 5 5 3 2 1 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) GDP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.53000000E+02 3.40000000E+02 3.20000000E+02 3.10000000E+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 5.25000000E+02 2.30000000E+02 5.25000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 9.60000000E-01 1.09000000E+00 1.41000000E+00 1.52600000E+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 1.48000000E+00 1.61000000E+00 1.48000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 5.00000000E+01 5.00000000E+01 5.50000000E+01 5.00000000E+01 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 5.00000000E+01 5.00000000E+01 6.00000000E+01 3.50000000E+01 1.00000000E+02 1.40000000E+02 1.00000000E+02 4.50000000E+01 1.00000000E+02 1.40000000E+02 1.26850000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.91113635E+00 1.91113635E+00 1.89368305E+00 1.91113635E+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 2.20260646E+00 1.85354046E+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 1.88897066E+00 2.09265067E+00 2.10312265E+00 1.79070858E+00 1.88897066E+00 2.09265067E+00 2.61799500E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.17500000E+00 1.44000000E-01 2.50000000E-01 1.66666667E-01 1.60000000E-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 2.50000000E+00 3.83333333E-01 6.50000000E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 -4.06000000E-01 5.89500000E-01 3.50000000E-02 -1.56000000E+00 -8.50000000E-02 -3.54500000E-01 8.97000000E-01 1.00000000E+00 1.10000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+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 1.00000000E+00 3.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 1.00000000E+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 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 %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) 3.79876399E+05 1.64263766E+06 6.02589390E+06 3.70622491E+05 1.58759528E+06 3.61397723E+05 6.47841731E+05 2.54188684E+06 6.28541240E+05 1.04308023E+06 3.69471530E+04 1.81087383E+05 3.63097246E+04 6.78771368E+04 3.25969625E+03 2.47595516E+04 1.27716552E+05 2.44050579E+04 4.68930885E+04 2.09814978E+03 1.32801250E+03 6.06829342E+05 2.45746558E+06 5.89818288E+05 9.95480466E+05 6.20665997E+04 4.24594555E+04 9.44293233E+05 5.74393458E+05 2.25370349E+06 5.57281136E+05 9.24822270E+05 6.01816484E+04 4.15766412E+04 8.82619071E+05 8.19971662E+05 3.23283631E+04 1.60682053E+05 3.17965283E+04 5.98885646E+04 2.82099197E+03 1.80748014E+03 5.46147253E+04 5.30987710E+04 2.43828624E+03 1.02595236E+03 8.41065839E+03 1.03954408E+03 2.56678134E+03 5.94667300E+01 3.20009193E+01 2.12601181E+03 2.27577561E+03 4.90239937E+01 1.39982777E-01 4.71003287E+05 1.98683736E+06 4.58874091E+05 7.91544157E+05 4.66922514E+04 3.15360051E+04 7.44975864E+05 7.01803794E+05 4.09427581E+04 1.40467023E+03 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 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.64885984E+02 1.16041466E+03 2.19561270E+03 5.29252520E+02 1.08210555E+03 4.95732238E+02 6.26720080E+02 1.22636552E+03 5.85549272E+02 6.75612247E+02 9.21192136E+01 2.01468199E+02 8.66220817E+01 1.06076943E+02 1.43076527E+01 7.54103785E+01 1.69194406E+02 7.10161395E+01 8.81685417E+01 1.14788417E+01 9.13231543E+00 6.77220874E+02 1.34630496E+03 6.33305958E+02 7.36907417E+02 1.13252061E+02 9.36708259E+01 8.01323529E+02 5.55666448E+02 1.08732781E+03 5.19163331E+02 5.99015525E+02 9.40505980E+01 7.81725398E+01 6.53361429E+02 5.31102864E+02 8.51921330E+01 1.87626421E+02 8.01410250E+01 9.85097219E+01 1.31591746E+01 1.05333009E+01 1.05031585E+02 8.73413012E+01 1.20953369E+01 1.53505284E+01 4.34187588E+01 1.46567808E+01 2.06278363E+01 1.93248820E+00 1.41762397E+00 2.09604198E+01 1.82891803E+01 1.73473071E+00 9.37598976E-02 6.29300710E+02 1.27682121E+03 5.89183300E+02 6.93079947E+02 1.03606917E+02 8.51470647E+01 7.50714425E+02 6.14502845E+02 9.59185913E+01 1.79702257E+01 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 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 114 117 1 108 111 1 102 105 2 96 99 2 81 84 6 81 87 6 72 75 9 54 57 16 45 48 20 36 39 2 27 30 2 27 33 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 102 108 3 96 102 4 96 114 3 90 93 5 78 81 7 78 90 8 72 78 10 66 69 11 66 72 12 63 66 13 63 93 14 60 63 15 54 60 17 51 54 18 51 93 19 45 51 21 45 102 4 42 45 22 36 42 22 36 96 4 27 36 4 24 27 22 15 18 23 15 21 23 15 24 24 12 15 24 3 6 25 3 9 25 3 12 24 0 3 25 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 105 102 108 1 102 108 111 3 99 96 102 4 99 96 114 1 96 102 105 4 96 114 117 3 84 81 87 5 78 81 84 7 78 81 87 7 75 72 78 9 66 72 75 14 57 54 60 21 51 54 57 25 48 45 51 29 48 45 102 30 45 102 105 4 42 45 48 35 39 36 42 37 39 36 96 4 36 96 99 4 33 27 36 4 30 27 33 39 30 27 36 4 27 36 39 4 24 27 30 37 24 27 33 37 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 102 96 114 2 96 102 108 2 81 78 90 6 78 90 93 8 72 78 81 10 72 78 90 11 69 66 72 12 66 63 93 13 66 72 78 15 63 66 69 16 63 66 72 17 63 93 90 18 60 63 66 19 60 63 93 20 54 51 93 22 54 60 63 23 51 45 102 24 51 54 60 26 51 93 90 27 51 93 63 28 45 51 54 31 45 51 93 32 45 102 96 33 45 102 108 2 42 36 96 34 42 45 51 36 42 45 102 34 36 42 45 38 36 96 102 33 36 96 114 2 27 36 42 34 27 36 96 33 24 27 36 34 21 15 24 40 18 15 21 41 18 15 24 40 15 24 27 42 12 15 18 40 12 15 21 40 12 15 24 43 9 3 12 44 6 3 9 45 6 3 12 44 3 12 15 46 0 3 6 45 0 3 9 45 0 3 12 44 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 105 102 96 114 3 105 102 108 111 4 102 96 114 117 3 102 96 -114 117 5 99 96 102 105 6 99 96 102 108 3 99 96 -102 108 6 99 96 114 117 4 96 102 108 111 3 96 102 -108 111 5 87 81 78 90 8 84 81 78 90 8 75 72 78 81 10 75 72 78 90 10 72 78 81 84 8 72 78 81 87 8 69 66 72 75 12 63 66 72 75 12 57 54 51 93 15 57 54 60 63 16 51 45 102 105 6 48 45 51 54 7 48 45 51 93 7 48 45 102 96 6 48 45 102 105 6 48 45 102 108 6 45 51 54 57 15 45 102 96 99 6 45 102 108 111 3 45 102 -108 111 5 42 36 96 99 3 42 45 102 105 3 39 36 42 45 22 39 36 96 99 6 39 36 96 102 6 39 36 96 114 3 39 36 -96 114 6 36 42 45 48 22 36 96 102 105 6 36 96 114 117 3 36 96 -114 117 5 33 27 36 39 6 33 27 36 42 3 33 27 36 96 6 30 27 36 39 6 30 27 36 42 3 30 27 36 96 6 27 36 96 99 6 24 27 36 39 3 15 24 27 30 29 15 24 27 33 29 78 84 -81 -87 34 66 78 -72 -75 34 51 60 -54 -57 35 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 108 102 96 114 1 108 102 -96 114 2 93 51 45 102 7 81 78 90 93 9 72 66 63 93 11 72 78 -90 93 9 69 66 63 93 11 69 66 72 78 12 66 63 93 90 13 66 72 78 81 10 66 72 -78 90 10 63 66 72 78 12 63 93 -90 78 14 60 54 -51 93 15 60 63 66 69 11 60 63 66 72 11 60 63 93 90 13 54 51 45 102 7 54 51 93 90 17 54 51 -93 63 17 54 60 63 66 18 54 60 -63 93 18 51 45 102 96 6 51 45 102 108 6 51 54 -60 63 16 51 93 90 78 14 51 93 -63 60 13 51 93 63 66 13 45 42 -36 96 19 45 42 -36 96 20 45 51 54 60 15 45 51 93 90 17 45 51 93 63 17 45 102 96 114 6 42 36 -96 102 6 42 36 96 114 1 42 36 -96 114 2 42 45 51 54 21 42 45 -51 54 7 42 45 51 93 7 42 45 -102 96 6 42 45 102 108 1 42 45 -102 108 2 36 42 45 51 23 36 42 -45 51 20 36 42 -45 102 19 36 42 -45 102 20 36 96 102 108 6 36 96 -102 45 24 36 96 -102 45 25 36 96 -102 45 26 27 36 42 45 19 27 36 -42 45 20 27 36 96 102 24 27 36 -96 102 25 27 36 -96 102 26 27 36 96 114 6 24 27 36 42 1 24 27 -36 42 2 24 27 36 96 6 21 15 24 27 27 21 15 -24 27 28 18 15 24 27 27 18 15 -24 27 28 15 24 27 36 22 12 15 24 27 30 9 3 12 15 31 6 3 12 15 31 3 12 15 18 32 3 12 15 21 32 3 12 15 24 33 0 3 12 15 31 72 90 -78 -81 35 63 72 -66 -69 36 54 93 -51 -45 34 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 3 4 5 6 7 8 9 4 5 6 5 6 6 7 8 9 10 7 8 9 10 11 12 13 8 9 10 9 10 10 11 12 13 14 15 33 11 12 13 14 15 16 33 34 35 39 12 13 14 15 33 13 14 15 33 14 15 16 17 18 33 34 35 36 37 39 40 15 16 33 34 35 39 16 17 18 19 32 33 34 35 36 37 39 17 18 19 20 21 22 31 32 33 34 35 36 37 38 39 18 19 32 33 35 36 37 19 20 21 22 23 27 31 32 33 35 36 37 20 21 22 23 31 32 35 21 22 32 22 23 24 25 31 32 23 24 25 26 27 31 32 24 25 26 27 28 31 32 25 26 27 32 26 27 28 29 30 31 32 27 28 31 28 29 30 31 32 29 30 31 32 30 31 31 32 35 34 35 36 37 38 39 40 35 36 37 39 40 36 37 38 39 40 37 38 39 38 39 0 40 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) O3 P O3 O3 OS P O2 O2 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 H1 CT H1 OH HO OH HO %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) M M E E M M 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 M E B E S 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 %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 %FLAG RADII %FORMAT(5E16.8) 1.50000000E+00 1.85000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.85000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.50000000E+00 8.00000000E-01 1.50000000E+00 8.00000000E-01 %FLAG SCREEN %FORMAT(5E16.8) 8.00000000E-01 8.60000000E-01 8.00000000E-01 8.00000000E-01 8.50000000E-01 8.60000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 7.90000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01