; ligand.top created by rdparm2gmx.pl Fri Jun 26 13:04:44 UTC 2009 [ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 2 yes 0.5 0.8333 [ atomtypes ] ;name bond_type mass charge ptype sigma epsilon n n 0.0000 0.0000 A 3.25000e-01 7.11280e-01 nd nd 0.0000 0.0000 A 3.25000e-01 7.11280e-01 ha ha 0.0000 0.0000 A 2.59964e-01 6.27600e-02 hn hn 0.0000 0.0000 A 1.06908e-01 6.56888e-02 ca ca 0.0000 0.0000 A 3.39967e-01 3.59824e-01 HW HW 0.0000 0.0000 A 0.00000e+00 0.00000e+00 os os 0.0000 0.0000 A 3.00001e-01 7.11280e-01 ho ho 0.0000 0.0000 A 0.00000e+00 0.00000e+00 OW OW 0.0000 0.0000 A 3.15075e-01 6.35968e-01 c c 0.0000 0.0000 A 3.39967e-01 3.59824e-01 oh oh 0.0000 0.0000 A 3.06647e-01 8.80314e-01 cc cc 0.0000 0.0000 A 3.39967e-01 3.59824e-01 o o 0.0000 0.0000 A 2.95992e-01 8.78640e-01 [ bondtypes ] ; i j func b0 kb OW HW 1 0.09572 462750.4 ; TIP3P water HW HW 1 0.15136 462750.4 ; TIP3P water [ angletypes ] ; i j k func th0 cth HW OW HW 1 104.520 836.800 ; TIP3P water HW HW OW 1 127.740 0.000 ; (found in crystallographic water with 3 bonds) [ moleculetype ] ; Name nrexcl solute 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass typeB chargeB 1 ca 1 LIG C13 1 0.00000 12.000000 2 ca 1 LIG C14 2 0.00000 12.000000 3 ha 1 LIG H9 3 0.00000 1.000000 4 ha 1 LIG H8 4 0.00000 1.000000 5 ca 1 LIG C11 5 0.00000 12.000000 6 ha 1 LIG H6 6 0.00000 1.000000 7 ca 1 LIG C9 7 0.00000 12.000000 8 ca 1 LIG C12 8 0.00000 12.000000 9 ca 1 LIG C15 9 0.00000 12.000000 10 ca 1 LIG C16 10 0.00000 12.000000 11 ca 1 LIG C10 11 0.00000 12.000000 12 ha 1 LIG H5 12 0.00000 1.000000 13 ha 1 LIG H11 13 0.00000 1.000000 14 ha 1 LIG H10 14 0.00000 1.000000 15 ha 1 LIG H7 15 0.00000 1.000000 16 ca 1 LIG C8 16 0.00000 12.000000 17 ca 1 LIG C7 17 0.00000 12.000000 18 c 1 LIG C6 18 0.00000 12.000000 19 o 1 LIG O 19 0.00000 16.000000 20 n 1 LIG N 20 0.00000 14.000000 21 hn 1 LIG H 21 0.00000 1.000000 22 ca 1 LIG C4 22 0.00000 12.000000 23 ca 1 LIG C5 23 0.00000 12.000000 24 ha 1 LIG H4 24 0.00000 1.000000 25 ca 1 LIG C3 25 0.00000 12.000000 26 ha 1 LIG H3 26 0.00000 1.000000 27 ca 1 LIG C2 27 0.00000 12.000000 28 ha 1 LIG H2 28 0.00000 1.000000 29 ca 1 LIG C1 29 0.00000 12.000000 30 oh 1 LIG O2 30 0.00000 16.000000 31 ho 1 LIG H1 31 0.00000 1.000000 32 ca 1 LIG C 32 0.00000 12.000000 33 cc 1 LIG C17 33 0.00000 12.000000 34 os 1 LIG O1 34 0.00000 16.000000 35 nd 1 LIG N1 35 0.00000 14.000000 36 ca 1 LIG C18 36 0.00000 12.000000 37 ca 1 LIG C19 37 0.00000 12.000000 38 ca 1 LIG C21 38 0.00000 12.000000 39 ha 1 LIG H13 39 0.00000 1.000000 40 ca 1 LIG C22 40 0.00000 12.000000 41 ha 1 LIG H14 41 0.00000 1.000000 42 ca 1 LIG C23 42 0.00000 12.000000 43 ha 1 LIG H15 43 0.00000 1.000000 44 ca 1 LIG C20 44 0.00000 12.000000 45 ha 1 LIG H12 45 0.00000 1.000000 [ bonds ] ; ai aj funct r k 1 4 1 1.0870e-01 2.8811e+05 2 3 1 1.0870e-01 2.8811e+05 5 6 1 1.0870e-01 2.8811e+05 8 15 1 1.0870e-01 2.8811e+05 9 14 1 1.0870e-01 2.8811e+05 10 13 1 1.0870e-01 2.8811e+05 11 12 1 1.0870e-01 2.8811e+05 20 21 1 1.0090e-01 3.4326e+05 23 24 1 1.0870e-01 2.8811e+05 25 26 1 1.0870e-01 2.8811e+05 27 28 1 1.0870e-01 2.8811e+05 30 31 1 9.7400e-02 3.0928e+05 38 39 1 1.0870e-01 2.8811e+05 40 41 1 1.0870e-01 2.8811e+05 42 43 1 1.0870e-01 2.8811e+05 44 45 1 1.0870e-01 2.8811e+05 1 2 1 1.3870e-01 4.0033e+05 1 5 1 1.3870e-01 4.0033e+05 2 17 1 1.3870e-01 4.0033e+05 5 7 1 1.3870e-01 4.0033e+05 7 8 1 1.3870e-01 4.0033e+05 7 16 1 1.3870e-01 4.0033e+05 8 9 1 1.3870e-01 4.0033e+05 9 10 1 1.3870e-01 4.0033e+05 10 11 1 1.3870e-01 4.0033e+05 11 16 1 1.3870e-01 4.0033e+05 16 17 1 1.3870e-01 4.0033e+05 17 18 1 1.4870e-01 2.9263e+05 18 19 1 1.2140e-01 5.4225e+05 18 20 1 1.3450e-01 4.0016e+05 20 22 1 1.4220e-01 3.1154e+05 22 23 1 1.3870e-01 4.0033e+05 22 25 1 1.3870e-01 4.0033e+05 23 32 1 1.3870e-01 4.0033e+05 25 27 1 1.3870e-01 4.0033e+05 27 29 1 1.3870e-01 4.0033e+05 29 30 1 1.3620e-01 3.2309e+05 29 32 1 1.3870e-01 4.0033e+05 32 33 1 1.4340e-01 3.4451e+05 33 34 1 1.3700e-01 3.1472e+05 33 35 1 1.3350e-01 4.1388e+05 34 37 1 1.3730e-01 3.1162e+05 35 36 1 1.3360e-01 4.1246e+05 36 37 1 1.3870e-01 4.0033e+05 36 44 1 1.3870e-01 4.0033e+05 37 38 1 1.3870e-01 4.0033e+05 38 40 1 1.3870e-01 4.0033e+05 40 42 1 1.3870e-01 4.0033e+05 42 44 1 1.3870e-01 4.0033e+05 [ pairs ] ; ai aj funct 2 6 1 4 3 1 5 3 1 3 16 1 3 18 1 4 17 1 4 6 1 4 7 1 5 15 1 6 8 1 6 16 1 7 14 1 7 12 1 8 13 1 9 12 1 10 15 1 11 14 1 12 13 1 12 17 1 13 14 1 13 16 1 14 15 1 15 16 1 17 21 1 19 21 1 20 24 1 20 26 1 21 23 1 21 25 1 22 28 1 23 26 1 24 25 1 24 29 1 24 33 1 26 28 1 26 29 1 27 31 1 28 30 1 28 32 1 31 32 1 34 39 1 35 45 1 36 39 1 36 43 1 37 45 1 37 41 1 38 43 1 39 41 1 39 42 1 40 45 1 41 43 1 41 44 1 43 45 1 1 16 1 1 18 1 1 8 1 2 7 1 2 11 1 2 19 1 2 20 1 5 17 1 5 9 1 5 11 1 7 10 1 7 18 1 8 17 1 8 11 1 9 16 1 10 17 1 11 18 1 16 19 1 16 20 1 17 22 1 18 23 1 18 25 1 19 22 1 20 32 1 20 27 1 22 29 1 22 33 1 23 27 1 23 30 1 23 34 1 23 35 1 25 32 1 25 30 1 27 33 1 29 34 1 29 35 1 30 33 1 32 37 1 32 36 1 33 38 1 33 44 1 34 44 1 34 40 1 35 38 1 35 42 1 36 40 1 37 42 1 38 44 1 [ angles ] ; ai aj ak funct theta cth 1 2 3 1 1.2001e+02 4.0585e+02 1 5 6 1 1.2001e+02 4.0585e+02 2 1 4 1 1.2001e+02 4.0585e+02 3 2 17 1 1.2001e+02 4.0585e+02 4 1 5 1 1.2001e+02 4.0585e+02 6 5 7 1 1.2001e+02 4.0585e+02 7 8 15 1 1.2001e+02 4.0585e+02 8 9 14 1 1.2001e+02 4.0585e+02 9 8 15 1 1.2001e+02 4.0585e+02 9 10 13 1 1.2001e+02 4.0585e+02 10 9 14 1 1.2001e+02 4.0585e+02 10 11 12 1 1.2001e+02 4.0585e+02 11 10 13 1 1.2001e+02 4.0585e+02 12 11 16 1 1.2001e+02 4.0585e+02 18 20 21 1 1.1846e+02 4.1171e+02 21 20 22 1 1.1459e+02 3.9832e+02 22 23 24 1 1.2001e+02 4.0585e+02 22 25 26 1 1.2001e+02 4.0585e+02 24 23 32 1 1.2001e+02 4.0585e+02 25 27 28 1 1.2001e+02 4.0585e+02 26 25 27 1 1.2001e+02 4.0585e+02 28 27 29 1 1.2001e+02 4.0585e+02 29 30 31 1 1.0947e+02 4.0920e+02 36 44 45 1 1.2001e+02 4.0585e+02 37 38 39 1 1.2001e+02 4.0585e+02 38 40 41 1 1.2001e+02 4.0585e+02 39 38 40 1 1.2001e+02 4.0585e+02 40 42 43 1 1.2001e+02 4.0585e+02 41 40 42 1 1.2001e+02 4.0585e+02 42 44 45 1 1.2001e+02 4.0585e+02 43 42 44 1 1.2001e+02 4.0585e+02 1 2 17 1 1.1997e+02 5.6233e+02 1 5 7 1 1.1997e+02 5.6233e+02 2 1 5 1 1.1997e+02 5.6233e+02 2 17 16 1 1.1997e+02 5.6233e+02 2 17 18 1 1.2014e+02 5.4057e+02 5 7 8 1 1.1997e+02 5.6233e+02 5 7 16 1 1.1997e+02 5.6233e+02 7 8 9 1 1.1997e+02 5.6233e+02 7 16 17 1 1.1997e+02 5.6233e+02 7 16 11 1 1.1997e+02 5.6233e+02 8 7 16 1 1.1997e+02 5.6233e+02 8 9 10 1 1.1997e+02 5.6233e+02 9 10 11 1 1.1997e+02 5.6233e+02 10 11 16 1 1.1997e+02 5.6233e+02 11 16 17 1 1.1997e+02 5.6233e+02 16 17 18 1 1.2014e+02 5.4057e+02 17 18 19 1 1.2344e+02 5.7488e+02 17 18 20 1 1.1203e+02 5.8074e+02 18 20 22 1 1.2371e+02 5.3806e+02 19 18 20 1 1.2203e+02 6.3429e+02 20 22 23 1 1.1989e+02 5.6902e+02 20 22 25 1 1.1989e+02 5.6902e+02 22 23 32 1 1.1997e+02 5.6233e+02 22 25 27 1 1.1997e+02 5.6233e+02 23 22 25 1 1.1997e+02 5.6233e+02 23 32 29 1 1.1997e+02 5.6233e+02 23 32 33 1 1.2010e+02 5.5229e+02 25 27 29 1 1.1997e+02 5.6233e+02 27 29 30 1 1.1994e+02 5.8409e+02 27 29 32 1 1.1997e+02 5.6233e+02 29 32 33 1 1.2010e+02 5.5229e+02 30 29 32 1 1.1994e+02 5.8409e+02 32 33 34 1 1.1624e+02 5.8158e+02 32 33 35 1 1.1505e+02 5.8743e+02 33 34 37 1 1.0977e+02 5.5396e+02 33 35 36 1 1.0882e+02 5.9496e+02 34 33 35 1 1.1914e+02 6.1086e+02 34 37 36 1 1.1920e+02 5.8409e+02 34 37 38 1 1.1920e+02 5.8409e+02 35 36 37 1 1.1972e+02 5.8660e+02 35 36 44 1 1.1972e+02 5.8660e+02 36 37 38 1 1.1997e+02 5.6233e+02 36 44 42 1 1.1997e+02 5.6233e+02 37 36 44 1 1.1997e+02 5.6233e+02 37 38 40 1 1.1997e+02 5.6233e+02 38 40 42 1 1.1997e+02 5.6233e+02 40 42 44 1 1.1997e+02 5.6233e+02 [ dihedrals ] ;i j k l func C0 ... C5 2 1 5 6 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 4 1 2 3 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 5 1 2 3 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 3 2 17 16 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 3 2 17 18 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 4 1 2 17 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 4 1 5 6 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 4 1 5 7 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 5 7 8 15 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 6 5 7 8 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 6 5 7 16 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 7 8 9 14 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 7 16 11 12 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 8 9 10 13 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 9 10 11 12 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 10 9 8 15 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 11 10 9 14 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 12 11 10 13 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 12 11 16 17 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 13 10 9 14 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 13 10 11 16 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 14 9 8 15 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 15 8 7 16 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 17 18 20 21 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; 19 18 20 21 3 29.28800 -8.36800 -20.92000 0.00000 0.00000 0.00000 ; 20 22 23 24 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 20 22 25 26 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 21 20 22 23 3 3.76560 0.00000 -3.76560 0.00000 0.00000 0.00000 ; 21 20 22 25 3 3.76560 0.00000 -3.76560 0.00000 0.00000 0.00000 ; 22 25 27 28 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 23 22 25 26 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 24 23 22 25 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 24 23 32 29 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 24 23 32 33 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 26 25 27 28 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 26 25 27 29 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 27 29 30 31 3 7.53120 0.00000 -7.53120 0.00000 0.00000 0.00000 ; 28 27 29 30 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 28 27 29 32 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 31 30 29 32 3 7.53120 0.00000 -7.53120 0.00000 0.00000 0.00000 ; 34 37 38 39 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 35 36 44 45 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 36 37 38 39 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 36 44 42 43 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 37 36 44 45 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 37 38 40 41 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 38 40 42 43 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 39 38 40 41 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 39 38 40 42 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 40 42 44 45 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 41 40 42 43 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 41 40 42 44 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 43 42 44 45 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 4 1 5 2 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 1 17 2 3 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 1 7 5 6 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 7 9 8 15 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 8 10 9 14 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 9 11 10 13 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 10 16 11 12 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 18 22 20 21 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 22 32 23 24 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 22 27 25 26 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 25 29 27 28 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 37 40 38 39 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 38 42 40 41 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 40 44 42 43 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 36 42 44 45 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 1 2 17 16 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 1 2 17 18 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 1 5 7 8 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 1 5 7 16 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 2 1 5 7 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 2 17 16 7 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 2 17 16 11 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 2 17 18 19 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 2 17 18 20 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 5 1 2 17 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 5 7 8 9 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 5 7 16 17 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 5 7 16 11 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 7 8 9 10 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 7 16 17 18 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 7 16 11 10 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 8 7 16 17 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 8 7 16 11 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 8 9 10 11 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 9 8 7 16 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 9 10 11 16 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 10 11 16 17 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 11 16 17 18 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 16 17 18 19 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 16 17 18 20 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 17 18 20 22 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; 18 20 22 23 3 3.76560 0.00000 -3.76560 0.00000 0.00000 0.00000 ; 18 20 22 25 3 3.76560 0.00000 -3.76560 0.00000 0.00000 0.00000 ; 19 18 20 22 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; 20 22 23 32 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 20 22 25 27 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 22 23 32 29 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 22 23 32 33 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 22 25 27 29 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 23 22 25 27 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 23 32 29 27 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 23 32 29 30 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 23 32 33 34 3 21.33840 0.00000 -21.33840 0.00000 0.00000 0.00000 ; 23 32 33 35 3 21.33840 0.00000 -21.33840 0.00000 0.00000 0.00000 ; 25 22 23 32 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 25 27 29 30 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 25 27 29 32 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 27 29 32 33 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 29 32 33 34 3 21.33840 0.00000 -21.33840 0.00000 0.00000 0.00000 ; 29 32 33 35 3 21.33840 0.00000 -21.33840 0.00000 0.00000 0.00000 ; 30 29 32 33 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 32 33 34 37 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; 32 33 35 36 3 39.74800 0.00000 -39.74800 0.00000 0.00000 0.00000 ; 33 34 37 36 3 7.53120 0.00000 -7.53120 0.00000 0.00000 0.00000 ; 33 34 37 38 3 7.53120 0.00000 -7.53120 0.00000 0.00000 0.00000 ; 33 35 36 37 3 40.16640 0.00000 -40.16640 0.00000 0.00000 0.00000 ; 33 35 36 44 3 40.16640 0.00000 -40.16640 0.00000 0.00000 0.00000 ; 34 33 35 36 3 39.74800 0.00000 -39.74800 0.00000 0.00000 0.00000 ; 34 37 36 35 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 34 37 36 44 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 34 37 38 40 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 35 33 34 37 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; 35 36 37 38 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 35 36 44 42 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 36 37 38 40 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 36 44 42 40 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 37 36 44 42 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 37 38 40 42 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 38 37 36 44 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 38 40 42 44 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 5 8 7 16 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 7 11 16 17 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 18 2 17 16 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 17 20 18 19 3 87.86400 0.00000 -87.86400 0.00000 0.00000 0.00000 ; 23 25 22 20 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 27 32 29 30 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 23 29 32 33 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 32 35 33 34 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 37 44 36 35 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 36 38 37 34 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; [ moleculetype ] ; molname nrexcl WAT 1 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 OW 1 WAT O 1 -0.834 16.00000 2 HW 1 WAT H1 1 0.417 1.00800 3 HW 1 WAT H2 1 0.417 1.00800 [ settles ] ; OW funct doh dhh 1 1 0.09572 0.15139 [ exclusions ] 1 2 3 2 1 3 3 1 2 [ system ] 3414 system [ molecules ] ; Compound nmols solute 1 WAT 1123