%VERSION VERSION_STAMP = V0001.000 DATE = 06/10/08 16:33:08 %FLAG TITLE %FORMAT(20a4) %FLAG POINTERS %FORMAT(10I8) 33 12 11 24 25 35 53 63 0 0 172 1 24 35 63 22 39 29 18 0 0 0 0 0 0 0 0 0 33 0 0 %FLAG ATOM_NAME %FORMAT(20a4) P O1P O2P O5' C5' H5'1H5'2C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 N6 H61 H62 N1 C2 H2 N3 C4 C3' H3' C2' H2'1O2' HO'2O3' %FLAG CHARGE %FORMAT(5E16.8) 2.12508463E+01 -1.41405048E+01 -1.41405048E+01 -9.09110547E+00 1.01680434E+00 1.23729417E+00 1.23729417E+00 1.94067495E+00 2.13929802E+00 -6.46527204E+00 7.17958620E-01 3.65721561E+00 -4.57379730E-01 3.65539338E+00 2.82992319E+00 -1.10664028E+01 9.38448450E-01 1.27720101E+01 -1.64346924E+01 7.49847645E+00 7.49847645E+00 -1.38762815E+01 1.07056013E+01 8.61914790E-01 -1.27501433E+01 5.56326819E+00 3.68454906E+00 1.12067145E+00 1.22089410E+00 1.77120756E+00 -1.11866700E+01 7.62785478E+00 -9.55941858E+00 %FLAG MASS %FORMAT(5E16.8) 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 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 3 4 5 5 4 5 3 4 6 7 8 9 7 8 8 7 10 10 7 8 9 7 8 4 5 4 5 11 12 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 7 3 2 7 10 5 4 11 6 11 15 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 6 4 4 3 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) RA %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 3.20000000E+02 4.61000000E+02 3.67000000E+02 5.02000000E+02 4.34000000E+02 4.81000000E+02 4.83000000E+02 4.69000000E+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 5.25000000E+02 2.30000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 9.60000000E-01 1.09000000E+00 1.41000000E+00 1.52600000E+00 1.41000000E+00 1.35400000E+00 1.08000000E+00 1.32400000E+00 1.01000000E+00 1.34000000E+00 1.33900000E+00 1.40400000E+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 1.48000000E+00 1.61000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 5.00000000E+01 5.00000000E+01 5.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 3.50000000E+01 7.00000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+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 1.00000000E+02 1.40000000E+02 1.00000000E+02 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.91113635E+00 1.91113635E+00 1.89368305E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.01498349E+00 1.93731630E+00 2.25322103E+00 2.09439600E+00 2.08217869E+00 2.04727209E+00 2.09439600E+00 2.06996138E+00 2.15548255E+00 2.04727209E+00 2.22878641E+00 2.31081692E+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 1.88897066E+00 2.09265067E+00 2.10312265E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.17500000E+00 1.44000000E-01 2.50000000E-01 0.00000000E+00 1.66666667E-01 1.55555556E-01 1.60000000E-01 0.00000000E+00 6.80000000E+00 3.50000000E+00 2.40000000E+00 4.80000000E+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 2.50000000E-01 1.10000000E+00 1.00000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+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 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+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 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 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 6.02589390E+06 1.64263766E+06 3.79876399E+05 1.58759528E+06 3.70622491E+05 3.61397723E+05 2.54188684E+06 6.47841731E+05 6.28541240E+05 1.04308023E+06 1.81087383E+05 3.69471530E+04 3.63097246E+04 6.78771368E+04 3.25969625E+03 1.27716552E+05 2.47595516E+04 2.44050579E+04 4.68930885E+04 2.09814978E+03 1.32801250E+03 2.45746558E+06 6.06829342E+05 5.89818288E+05 9.95480466E+05 6.20665997E+04 4.24594555E+04 9.44293233E+05 2.25370349E+06 5.74393458E+05 5.57281136E+05 9.24822270E+05 6.01816484E+04 4.15766412E+04 8.82619071E+05 8.19971662E+05 1.60682053E+05 3.23283631E+04 3.17965283E+04 5.98885646E+04 2.82099197E+03 1.80748014E+03 5.46147253E+04 5.30987710E+04 2.43828624E+03 8.41065839E+03 1.02595236E+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 1.98683736E+06 4.71003287E+05 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) 2.19561270E+03 1.16041466E+03 5.64885984E+02 1.08210555E+03 5.29252520E+02 4.95732238E+02 1.22636552E+03 6.26720080E+02 5.85549272E+02 6.75612247E+02 2.01468199E+02 9.21192136E+01 8.66220817E+01 1.06076943E+02 1.43076527E+01 1.69194406E+02 7.54103785E+01 7.10161395E+01 8.81685417E+01 1.14788417E+01 9.13231543E+00 1.34630496E+03 6.77220874E+02 6.33305958E+02 7.36907417E+02 1.13252061E+02 9.36708259E+01 8.01323529E+02 1.08732781E+03 5.55666448E+02 5.19163331E+02 5.99015525E+02 9.40505980E+01 7.81725398E+01 6.53361429E+02 5.31102864E+02 1.87626421E+02 8.51921330E+01 8.01410250E+01 9.85097219E+01 1.31591746E+01 1.05333009E+01 1.05031585E+02 8.73413012E+01 1.20953369E+01 4.34187588E+01 1.53505284E+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 1.27682121E+03 6.29300710E+02 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) 90 93 1 84 87 2 78 81 2 66 69 7 54 57 9 54 60 9 39 42 15 30 33 19 21 24 2 12 15 2 12 18 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 84 90 3 78 84 4 78 96 5 72 75 6 66 72 8 63 66 8 51 54 10 51 63 11 48 51 12 48 75 13 45 48 14 39 45 16 36 39 17 36 75 18 30 36 20 30 84 4 27 30 5 21 27 5 21 78 4 12 21 4 9 12 5 0 3 21 0 6 21 0 9 22 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 87 84 90 1 84 90 93 3 81 78 84 4 81 78 96 5 78 84 87 4 69 66 72 7 63 66 69 7 57 54 60 10 51 54 57 13 51 54 60 13 42 39 45 20 36 39 42 24 33 30 36 28 33 30 84 29 30 84 87 4 27 30 33 33 24 21 27 5 24 21 78 4 21 78 81 4 18 12 21 4 15 12 18 36 15 12 21 4 12 21 24 4 9 12 15 5 9 12 18 5 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 84 78 96 2 78 84 90 6 66 72 75 8 63 66 72 9 54 51 63 11 51 48 75 12 51 63 66 14 48 51 54 15 48 51 63 16 48 75 72 17 45 48 51 18 45 48 75 19 39 36 75 21 39 45 48 22 36 30 84 23 36 39 45 25 36 75 48 26 36 75 72 27 30 36 39 30 30 36 75 31 30 84 78 32 30 84 90 6 27 21 78 2 27 30 36 34 27 30 84 2 21 27 30 35 21 78 84 32 21 78 96 2 12 21 27 2 12 21 78 32 9 12 21 2 6 0 9 37 3 0 6 38 3 0 9 37 0 9 12 39 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 87 84 78 96 3 87 84 -78 96 4 87 84 90 93 5 81 78 84 87 6 81 78 84 90 3 81 78 -84 90 4 78 84 90 93 3 78 84 -90 93 7 69 66 72 75 9 60 54 51 63 11 57 54 51 63 11 51 63 66 69 9 48 51 54 57 11 48 51 54 60 11 42 39 36 75 15 42 39 45 48 16 36 30 84 87 6 33 30 36 39 8 33 30 36 75 8 33 30 84 78 6 33 30 84 87 6 33 30 84 90 6 30 36 39 42 15 30 84 78 81 6 30 84 90 93 3 30 84 -90 93 7 27 21 78 81 3 27 21 -78 81 4 27 30 84 87 3 27 30 -84 87 4 24 21 27 30 22 24 21 78 81 6 24 21 78 84 6 24 21 78 96 3 24 21 -78 96 4 21 27 30 33 22 21 78 84 87 6 18 12 21 24 6 18 12 21 27 3 18 12 -21 27 4 18 12 21 78 6 15 12 21 24 6 15 12 21 27 3 15 12 -21 27 4 15 12 21 78 6 12 21 78 81 6 9 12 21 24 3 9 12 -21 24 4 0 9 12 15 22 0 9 12 18 22 63 72 -66 -69 28 51 57 -54 -60 29 36 45 -39 -42 28 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 90 84 78 96 1 90 84 -78 96 2 75 36 30 84 8 63 51 48 75 10 63 66 -72 75 9 54 51 48 75 10 54 51 63 66 12 51 48 75 72 13 51 63 -66 72 9 48 51 63 66 12 48 75 -72 66 14 45 39 -36 75 15 45 48 51 54 10 45 48 51 63 10 45 48 75 72 13 39 36 30 84 8 39 36 -75 48 17 39 36 75 72 17 39 45 48 51 18 39 45 -48 75 18 36 30 84 78 6 36 30 84 90 6 36 39 -45 48 16 36 75 -48 45 13 36 75 48 51 13 36 75 72 66 14 30 27 -21 78 19 30 27 -21 78 20 30 36 39 45 15 30 36 75 48 17 30 36 75 72 17 30 84 78 96 6 27 21 -78 84 6 27 21 78 96 1 27 21 -78 96 2 27 30 36 39 21 27 30 -36 39 8 27 30 36 75 8 27 30 -84 78 6 27 30 84 90 1 27 30 -84 90 2 21 27 30 36 23 21 27 -30 36 20 21 27 -30 84 19 21 27 -30 84 20 21 78 -84 30 24 21 78 -84 30 25 21 78 -84 30 26 21 78 84 90 6 12 21 27 30 19 12 21 -27 30 20 12 21 78 84 24 12 21 -78 84 25 12 21 -78 84 26 12 21 78 96 6 9 12 21 27 1 9 12 -21 27 2 9 12 21 78 6 6 0 9 12 27 3 0 9 12 27 0 9 12 21 22 48 54 -51 -63 28 75 39 -36 -30 29 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 3 4 5 4 5 5 6 7 8 9 10 27 6 7 8 9 10 11 27 28 29 33 7 8 9 10 27 8 9 10 27 9 10 11 12 13 27 28 29 30 31 33 10 11 27 28 29 33 11 12 13 14 26 27 28 29 30 31 33 12 13 14 15 16 17 25 26 27 28 29 30 31 32 33 13 14 26 27 29 30 31 14 15 16 17 18 23 25 26 27 29 30 31 15 16 17 18 25 26 29 16 17 26 17 18 19 22 25 26 18 19 20 21 22 23 25 26 19 20 21 22 23 24 25 26 20 21 22 23 26 21 22 22 23 24 25 26 24 25 26 25 26 26 29 28 29 30 31 32 33 29 30 31 33 30 31 32 33 31 32 33 32 33 0 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) P O2 O2 OS CT H1 H1 CT H1 OS CT H2 N* CK H5 NB CB CA N2 H H NC CQ H5 NC CB CT H1 CT H1 OH HO OS %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) M E E M M E E M E S 3 E B S E E B B B E E S S E E B M E B E S E 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 %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 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 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 1.55000000E+00 1.30000000E+00 1.30000000E+00 1.55000000E+00 1.70000000E+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 %FLAG SCREEN %FORMAT(5E16.8) 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 7.90000000E-01 8.50000000E-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 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01