%VERSION VERSION_STAMP = V0001.000 DATE = 06/10/08 17:40:47 %FLAG TITLE %FORMAT(20a4) RAA %FLAG POINTERS %FORMAT(10I8) 33 10 11 24 25 35 43 52 0 0 171 1 24 35 52 22 39 13 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 C2* H2*1O2* HO*2C3* H3* O3* %FLAG CHARGE %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 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 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 1.60000000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 3 4 5 5 4 5 3 4 5 6 7 5 6 7 7 6 8 8 6 7 5 6 7 4 5 9 10 4 5 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 5 4 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 2 3 5 8 12 17 23 30 38 47 4 5 6 9 13 18 24 31 39 48 7 8 9 10 14 19 25 32 40 49 11 12 13 14 15 20 26 33 41 50 16 17 18 19 20 21 27 34 42 51 22 23 24 25 26 27 28 35 43 52 29 30 31 32 33 34 35 36 44 53 37 38 39 40 41 42 43 44 45 54 46 47 48 49 50 51 52 53 54 55 %FLAG RESIDUE_LABEL %FORMAT(20a4) RAA %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 4.56400000E+02 3.11600000E+02 3.01500000E+02 3.37300000E+02 3.03100000E+02 3.37300000E+02 3.34700000E+02 4.11100000E+02 4.11100000E+02 3.44300000E+02 4.31600000E+02 4.31600000E+02 4.11700000E+02 4.18300000E+02 4.49000000E+02 4.92900000E+02 3.94100000E+02 4.31600000E+02 3.44300000E+02 4.31600000E+02 3.14100000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.50300000E+00 1.63600000E+00 1.43900000E+00 1.09200000E+00 1.53500000E+00 1.09200000E+00 1.45600000E+00 1.39100000E+00 1.39100000E+00 1.08700000E+00 1.37600000E+00 1.37600000E+00 1.43400000E+00 1.42900000E+00 1.36400000E+00 1.33600000E+00 1.01800000E+00 1.37600000E+00 1.08700000E+00 1.37600000E+00 1.42600000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 7.76000000E+01 4.51000000E+01 4.31000000E+01 5.09000000E+01 6.78000000E+01 4.64000000E+01 6.32000000E+01 3.94000000E+01 6.21000000E+01 5.09000000E+01 7.12000000E+01 6.42000000E+01 6.42000000E+01 6.77000000E+01 4.99000000E+01 4.64000000E+01 6.58000000E+01 5.12000000E+01 7.17000000E+01 7.17000000E+01 6.98000000E+01 6.78000000E+01 6.86000000E+01 5.24000000E+01 7.00000000E+01 7.00000000E+01 6.86000000E+01 7.00000000E+01 7.00000000E+01 6.77000000E+01 4.91000000E+01 6.94260000E+01 7.28000000E+01 4.13000000E+01 5.24000000E+01 6.81000000E+01 6.86000000E+01 4.71000000E+01 5.11000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.05041368E+00 2.04587583E+00 2.03627651E+00 1.89717371E+00 1.89228679E+00 1.92073567E+00 1.93085858E+00 1.89106506E+00 1.97937875E+00 1.89717371E+00 1.90572583E+00 2.04552676E+00 2.04552676E+00 1.90991462E+00 1.91113635E+00 1.92073567E+00 1.96506705E+00 1.96209999E+00 2.15757695E+00 2.15757695E+00 2.11848155E+00 1.92632072E+00 1.92317913E+00 2.10382078E+00 1.97955329E+00 1.97955329E+00 2.07659363E+00 1.97955329E+00 1.97955329E+00 1.93801443E+00 2.08357495E+00 1.92108473E+00 2.07449924E+00 1.86977203E+00 2.10382078E+00 2.16194027E+00 1.92317913E+00 1.88774893E+00 1.91113635E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.83000000E-01 1.05000000E+00 1.56000000E-01 0.00000000E+00 6.25000000E-01 1.67000000E-01 4.15000000E+00 6.65000000E+00 4.75000000E+00 4.00000000E+00 3.00000000E-01 4.80000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+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 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+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 %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 2.54238516E+05 5.44261042E+04 5.33379252E+04 9.71708117E+04 7.51607703E+03 2.45746558E+06 6.06829342E+05 5.89818288E+05 9.95480466E+05 8.96776989E+04 9.44293233E+05 2.25370349E+06 5.74393458E+05 5.57281136E+05 9.24822270E+05 8.61541883E+04 8.82619071E+05 8.19971662E+05 8.41065839E+03 1.02595236E+03 1.03954408E+03 2.56678134E+03 1.07193646E+02 2.12601181E+03 2.27577561E+03 1.39982777E-01 1.98683736E+06 4.71003287E+05 4.58874091E+05 7.91544157E+05 6.82786631E+04 7.44975864E+05 7.01803794E+05 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 %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 2.38716853E+02 1.11805549E+02 1.04986921E+02 1.26919150E+02 2.17257828E+01 1.34630496E+03 6.77220874E+02 6.33305958E+02 7.36907417E+02 1.36131731E+02 8.01323529E+02 1.08732781E+03 5.55666448E+02 5.19163331E+02 5.99015525E+02 1.12529845E+02 6.53361429E+02 5.31102864E+02 4.34187588E+01 1.53505284E+01 1.46567808E+01 2.06278363E+01 2.59456373E+00 2.09604198E+01 1.82891803E+01 9.37598976E-02 1.27682121E+03 6.29300710E+02 5.89183300E+02 6.93079947E+02 1.25287818E+02 7.50714425E+02 6.14502845E+02 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 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 12 15 4 12 18 4 21 24 4 30 33 6 39 42 10 54 57 17 54 60 17 66 69 19 78 81 4 84 87 22 90 93 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 0 9 2 9 12 3 12 21 5 21 27 3 21 90 5 27 30 3 30 36 7 30 78 5 36 39 8 36 75 9 39 45 11 45 48 12 48 51 13 48 75 14 51 54 15 51 63 16 63 66 18 66 72 18 72 75 20 78 84 21 78 90 5 90 96 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 9 12 15 4 9 12 18 4 12 21 24 6 15 12 18 8 15 12 21 6 18 12 21 6 21 90 93 6 24 21 27 4 24 21 90 6 27 30 33 10 30 78 81 6 33 30 36 15 33 30 78 16 36 39 42 18 42 39 45 24 51 54 57 31 51 54 60 31 57 54 60 34 63 66 69 35 69 66 72 35 78 84 87 38 78 90 93 6 81 78 84 39 81 78 90 6 93 90 96 4 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 12 1 3 0 6 2 3 0 9 3 6 0 9 3 9 12 21 5 12 21 27 5 12 21 90 7 21 27 30 9 21 90 96 5 21 90 78 7 27 21 90 5 27 30 36 11 27 30 78 5 30 36 39 12 30 36 75 13 30 78 84 14 30 78 90 7 36 30 78 17 36 39 45 19 36 75 72 20 36 75 48 21 39 36 75 22 39 45 48 23 45 48 51 25 45 48 75 26 48 51 54 27 48 51 63 28 48 75 72 29 51 48 75 30 51 63 66 32 54 51 63 33 63 66 72 36 66 72 75 37 78 90 96 5 84 78 90 14 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 9 12 15 1 0 9 12 18 1 9 12 21 24 3 12 21 90 93 3 15 12 21 24 3 15 12 21 27 3 15 12 21 90 3 18 12 21 24 3 18 12 21 27 3 18 12 21 90 3 21 27 30 33 1 21 90 78 81 3 24 21 27 30 1 24 21 90 93 3 24 21 90 96 3 24 21 90 78 3 27 21 90 93 3 27 30 78 81 3 30 36 39 42 5 30 78 84 87 6 30 78 90 93 3 33 30 36 39 4 33 30 36 75 4 33 30 78 81 3 33 30 78 84 3 33 30 78 90 3 36 30 78 81 3 42 39 36 75 5 42 39 45 48 9 48 51 54 57 11 48 51 54 60 11 51 63 66 69 9 57 54 51 63 11 60 54 51 63 11 69 66 72 75 9 81 78 84 87 6 81 78 90 93 3 81 78 90 96 3 84 78 90 93 3 87 84 78 90 6 42 36 -39 -45 13 51 57 -54 -60 13 69 63 -66 -72 13 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 12 21 1 3 0 9 12 2 6 0 9 12 2 9 12 21 27 3 9 12 21 90 3 12 21 27 30 1 12 21 90 96 3 12 21 90 78 3 21 27 30 36 1 21 27 -30 78 1 21 90 -78 30 3 21 90 78 84 3 27 21 90 96 3 27 21 -90 78 3 27 30 36 39 4 27 30 36 75 4 27 30 78 84 3 27 30 -78 90 3 30 27 -21 90 1 30 36 39 45 5 30 36 75 72 5 30 36 75 48 5 30 78 90 96 3 36 30 78 84 3 36 30 78 90 3 36 39 -45 48 7 36 75 72 66 7 36 75 -48 45 8 36 75 48 51 8 39 36 30 78 4 39 36 75 72 5 39 36 -75 48 5 39 45 48 51 9 39 45 -48 75 9 45 39 -36 75 5 45 48 51 54 10 45 48 51 63 10 45 48 75 72 10 48 51 63 66 12 48 75 -72 66 9 51 48 75 72 10 51 63 -66 72 9 54 51 48 75 10 54 51 63 66 12 63 51 48 75 10 63 66 -72 75 9 75 36 30 78 4 84 78 90 96 3 75 39 -36 -30 13 51 75 -48 -45 13 48 54 -51 -63 13 48 36 -75 -72 13 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 3 4 5 4 5 5 6 7 8 9 10 31 6 7 8 9 10 11 27 31 32 33 7 8 9 10 31 8 9 10 31 9 10 11 12 13 27 28 29 31 32 33 10 11 27 31 32 33 11 12 13 14 26 27 28 29 31 32 33 12 13 14 15 16 17 25 26 27 28 29 30 31 32 33 13 14 26 27 28 29 31 14 15 16 17 18 23 25 26 27 28 29 31 15 16 17 18 25 26 27 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 27 28 29 30 31 32 33 29 30 31 32 33 30 31 32 33 31 32 33 33 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 OH HO CT H1 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 B E S E M 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 1.50000000E+00 8.00000000E-01 1.70000000E+00 1.30000000E+00 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 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01