; apv_water.top created by rdparm2gmx.pl 2009年 05月 24日 星期日 20:11:52 CST [ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 2 yes 0.5 0.8333 [ atomtypes ] ;name bond_type mass charge ptype sigma epsilon c3 c3 0.0000 0.0000 A 3.39967e-01 4.57730e-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 s6 s6 0.0000 0.0000 A 3.56359e-01 1.04600e+00 nh nh 0.0000 0.0000 A 3.25000e-01 7.11280e-01 HW HW 0.0000 0.0000 A 0.00000e+00 0.00000e+00 ho ho 0.0000 0.0000 A 0.00000e+00 0.00000e+00 os os 0.0000 0.0000 A 3.00001e-01 7.11280e-01 oh oh 0.0000 0.0000 A 3.06647e-01 8.80314e-01 h1 h1 0.0000 0.0000 A 2.47135e-01 6.56888e-02 n n 0.0000 0.0000 A 3.25000e-01 7.11280e-01 ca ca 0.0000 0.0000 A 3.39967e-01 3.59824e-01 OW OW 0.0000 0.0000 A 3.15075e-01 6.35968e-01 hc hc 0.0000 0.0000 A 2.64953e-01 6.56888e-02 c c 0.0000 0.0000 A 3.39967e-01 3.59824e-01 n3 n3 0.0000 0.0000 A 3.25000e-01 7.11280e-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 c3 1 MOL C1 1 0.12420 12.000000 2 c3 1 MOL C2 2 -0.13130 12.000000 3 c 1 MOL C3 3 0.74400 12.000000 4 c3 1 MOL C4 4 0.13450 12.000000 5 c3 1 MOL C5 5 0.09800 12.000000 6 c3 1 MOL C6 6 0.10470 12.000000 7 c3 1 MOL C7 7 -0.05290 12.000000 8 ca 1 MOL C8 8 -0.09050 12.000000 9 ca 1 MOL C9 9 -0.13340 12.000000 10 ca 1 MOL C10 10 -0.11260 12.000000 11 ca 1 MOL C11 11 -0.13340 12.000000 12 ca 1 MOL C12 12 -0.13010 12.000000 13 ca 1 MOL C13 13 -0.12890 12.000000 14 c3 1 MOL C14 14 0.20130 12.000000 15 c3 1 MOL C15 15 0.20880 12.000000 16 c3 1 MOL C16 16 -0.09060 12.000000 17 ca 1 MOL C17 17 -0.45970 12.000000 18 ca 1 MOL C18 18 0.02980 12.000000 19 ca 1 MOL C19 19 -0.23940 12.000000 20 ca 1 MOL C20 20 0.24360 12.000000 21 ca 1 MOL C21 21 -0.23850 12.000000 22 ca 1 MOL C22 22 0.03660 12.000000 23 c3 1 MOL C23 23 -0.09230 12.000000 24 c3 1 MOL C24 24 -0.09360 12.000000 25 c3 1 MOL C25 25 0.12790 12.000000 26 n 1 MOL N1 26 -0.53950 14.000000 27 n3 1 MOL N2 27 -0.79890 14.000000 28 nh 1 MOL N3 28 -0.85280 14.000000 29 os 1 MOL O1 29 -0.44010 16.000000 30 o 1 MOL O2 30 -0.60290 16.000000 31 oh 1 MOL O3 31 -0.58870 16.000000 32 o 1 MOL O4 32 -0.63170 16.000000 33 o 1 MOL O5 33 -0.60600 16.000000 34 os 1 MOL O6 34 -0.42420 16.000000 35 s6 1 MOL S1 35 1.42920 32.100000 36 h1 1 MOL H1 36 0.07390 1.000000 37 h1 1 MOL H2 37 0.05150 1.000000 38 hc 1 MOL H3 38 0.06550 1.000000 39 hc 1 MOL H4 39 0.07110 1.000000 40 h1 1 MOL H5 40 0.09280 1.000000 41 h1 1 MOL H6 41 0.09630 1.000000 42 h1 1 MOL H7 42 0.09500 1.000000 43 hc 1 MOL H8 43 0.04360 1.000000 44 hc 1 MOL H9 44 0.07880 1.000000 45 ha 1 MOL H10 45 0.12250 1.000000 46 ha 1 MOL H11 46 0.17280 1.000000 47 ha 1 MOL H12 47 0.12920 1.000000 48 ha 1 MOL H13 48 0.13350 1.000000 49 ha 1 MOL H14 49 0.12890 1.000000 50 h1 1 MOL H15 50 0.04110 1.000000 51 h1 1 MOL H16 51 0.05970 1.000000 52 h1 1 MOL H17 52 0.08130 1.000000 53 h1 1 MOL H18 53 0.06650 1.000000 54 hc 1 MOL H19 54 0.04960 1.000000 55 ha 1 MOL H20 55 0.14970 1.000000 56 ha 1 MOL H21 56 0.13920 1.000000 57 ha 1 MOL H22 57 0.14020 1.000000 58 ha 1 MOL H23 58 0.14950 1.000000 59 hc 1 MOL H24 59 0.03500 1.000000 60 hc 1 MOL H25 60 0.03820 1.000000 61 hc 1 MOL H26 61 0.03650 1.000000 62 hc 1 MOL H27 62 0.03500 1.000000 63 hc 1 MOL H28 63 0.03910 1.000000 64 hc 1 MOL H29 64 0.04090 1.000000 65 h1 1 MOL H30 65 0.04320 1.000000 66 h1 1 MOL H31 66 0.05180 1.000000 67 hn 1 MOL H32 67 0.33490 1.000000 68 hn 1 MOL H33 68 0.42350 1.000000 69 hn 1 MOL H34 69 0.42370 1.000000 70 ho 1 MOL H35 70 0.39540 1.000000 [ bonds ] ; ai aj funct r k 1 36 1 1.0930e-01 2.8108e+05 1 37 1 1.0930e-01 2.8108e+05 2 38 1 1.0920e-01 2.8225e+05 2 39 1 1.0920e-01 2.8225e+05 4 40 1 1.0930e-01 2.8108e+05 5 41 1 1.0930e-01 2.8108e+05 6 42 1 1.0930e-01 2.8108e+05 7 43 1 1.0920e-01 2.8225e+05 7 44 1 1.0920e-01 2.8225e+05 9 45 1 1.0870e-01 2.8811e+05 10 46 1 1.0870e-01 2.8811e+05 11 47 1 1.0870e-01 2.8811e+05 12 48 1 1.0870e-01 2.8811e+05 13 49 1 1.0870e-01 2.8811e+05 14 50 1 1.0930e-01 2.8108e+05 14 51 1 1.0930e-01 2.8108e+05 15 52 1 1.0930e-01 2.8108e+05 15 53 1 1.0930e-01 2.8108e+05 16 54 1 1.0920e-01 2.8225e+05 18 55 1 1.0870e-01 2.8811e+05 19 56 1 1.0870e-01 2.8811e+05 21 57 1 1.0870e-01 2.8811e+05 22 58 1 1.0870e-01 2.8811e+05 23 59 1 1.0920e-01 2.8225e+05 23 60 1 1.0920e-01 2.8225e+05 23 61 1 1.0920e-01 2.8225e+05 24 62 1 1.0920e-01 2.8225e+05 24 63 1 1.0920e-01 2.8225e+05 24 64 1 1.0920e-01 2.8225e+05 25 65 1 1.0930e-01 2.8108e+05 25 66 1 1.0930e-01 2.8108e+05 26 67 1 1.0090e-01 3.4326e+05 28 68 1 1.0140e-01 3.3572e+05 28 69 1 1.0140e-01 3.3572e+05 31 70 1 9.7400e-02 3.0928e+05 1 4 1 1.5350e-01 2.5363e+05 1 34 1 1.4390e-01 2.5230e+05 2 4 1 1.5350e-01 2.5363e+05 2 25 1 1.5350e-01 2.5363e+05 3 26 1 1.3450e-01 4.0016e+05 3 29 1 1.3430e-01 3.4418e+05 3 30 1 1.2140e-01 5.4225e+05 4 29 1 1.4390e-01 2.5230e+05 5 6 1 1.5350e-01 2.5363e+05 5 7 1 1.5350e-01 2.5363e+05 5 26 1 1.4600e-01 2.7665e+05 6 14 1 1.5350e-01 2.5363e+05 6 31 1 1.4260e-01 2.6284e+05 7 8 1 1.5130e-01 2.7070e+05 8 9 1 1.3870e-01 4.0033e+05 8 10 1 1.3870e-01 4.0033e+05 9 11 1 1.3870e-01 4.0033e+05 10 12 1 1.3870e-01 4.0033e+05 11 13 1 1.3870e-01 4.0033e+05 12 13 1 1.3870e-01 4.0033e+05 14 27 1 1.4700e-01 2.6828e+05 15 16 1 1.5350e-01 2.5363e+05 15 27 1 1.4700e-01 2.6828e+05 16 23 1 1.5350e-01 2.5363e+05 16 24 1 1.5350e-01 2.5363e+05 17 18 1 1.3870e-01 4.0033e+05 17 22 1 1.3870e-01 4.0033e+05 17 35 1 1.7590e-01 2.2083e+05 18 19 1 1.3870e-01 4.0033e+05 19 20 1 1.3870e-01 4.0033e+05 20 21 1 1.3870e-01 4.0033e+05 20 28 1 1.3640e-01 3.7572e+05 21 22 1 1.3870e-01 4.0033e+05 25 34 1 1.4390e-01 2.5230e+05 27 35 1 1.6320e-01 2.9606e+05 32 35 1 1.4360e-01 4.5279e+05 33 35 1 1.4360e-01 4.5279e+05 [ pairs ] ; ai aj funct 1 38 1 1 39 1 1 65 1 1 66 1 36 2 1 37 2 1 3 41 1 3 40 1 4 65 1 4 66 1 5 50 1 5 51 1 5 70 1 6 43 1 6 44 1 6 67 1 7 42 1 7 67 1 7 45 1 7 46 1 8 41 1 8 47 1 8 48 1 9 43 1 9 44 1 9 46 1 9 49 1 10 43 1 10 44 1 10 45 1 10 49 1 11 48 1 12 47 1 13 45 1 13 46 1 14 41 1 14 70 1 14 52 1 14 53 1 15 59 1 15 60 1 15 61 1 15 62 1 15 63 1 15 64 1 15 50 1 15 51 1 17 56 1 17 57 1 18 58 1 19 57 1 19 68 1 19 69 1 20 55 1 20 58 1 21 56 1 21 68 1 21 69 1 22 55 1 23 52 1 23 53 1 23 62 1 23 63 1 23 64 1 24 52 1 24 53 1 24 59 1 24 60 1 24 61 1 25 40 1 36 25 1 37 25 1 26 42 1 26 43 1 26 44 1 27 42 1 27 54 1 28 56 1 28 57 1 29 67 1 36 29 1 37 29 1 29 38 1 29 39 1 30 67 1 31 41 1 31 50 1 31 51 1 34 40 1 34 38 1 34 39 1 35 55 1 35 58 1 35 50 1 35 51 1 35 52 1 35 53 1 36 40 1 37 40 1 38 40 1 38 65 1 38 66 1 39 40 1 39 65 1 39 66 1 41 42 1 41 43 1 41 44 1 41 67 1 42 50 1 42 51 1 42 70 1 45 47 1 46 48 1 47 49 1 48 49 1 52 54 1 53 54 1 54 59 1 54 60 1 54 61 1 54 62 1 54 63 1 54 64 1 55 56 1 57 58 1 1 3 1 2 3 1 3 6 1 3 7 1 4 26 1 4 30 1 5 27 1 5 9 1 5 10 1 5 29 1 5 30 1 6 8 1 6 15 1 6 35 1 7 14 1 7 31 1 7 11 1 7 12 1 8 26 1 8 13 1 9 12 1 10 11 1 14 26 1 14 16 1 14 17 1 14 32 1 14 33 1 15 17 1 15 32 1 15 33 1 16 35 1 17 20 1 18 21 1 18 27 1 18 32 1 18 33 1 18 28 1 19 22 1 19 35 1 21 35 1 22 27 1 22 32 1 22 33 1 22 28 1 23 27 1 24 27 1 25 29 1 26 31 1 27 31 1 34 29 1 [ angles ] ; ai aj ak funct theta cth 1 4 40 1 1.1007e+02 3.8828e+02 2 4 40 1 1.1007e+02 3.8828e+02 2 25 65 1 1.1007e+02 3.8828e+02 2 25 66 1 1.1007e+02 3.8828e+02 3 26 67 1 1.1846e+02 4.1171e+02 4 1 36 1 1.1007e+02 3.8828e+02 4 1 37 1 1.1007e+02 3.8828e+02 4 2 38 1 1.1005e+02 3.8828e+02 4 2 39 1 1.1005e+02 3.8828e+02 5 6 42 1 1.1007e+02 3.8828e+02 5 7 43 1 1.1005e+02 3.8828e+02 5 7 44 1 1.1005e+02 3.8828e+02 5 26 67 1 1.1678e+02 3.8493e+02 6 5 41 1 1.1007e+02 3.8828e+02 6 14 50 1 1.1007e+02 3.8828e+02 6 14 51 1 1.1007e+02 3.8828e+02 6 31 70 1 1.0816e+02 3.9413e+02 7 5 41 1 1.1007e+02 3.8828e+02 8 7 43 1 1.1015e+02 3.9330e+02 8 7 44 1 1.1015e+02 3.9330e+02 8 9 45 1 1.2001e+02 4.0585e+02 8 10 46 1 1.2001e+02 4.0585e+02 9 11 47 1 1.2001e+02 4.0585e+02 10 12 48 1 1.2001e+02 4.0585e+02 11 9 45 1 1.2001e+02 4.0585e+02 11 13 49 1 1.2001e+02 4.0585e+02 12 10 46 1 1.2001e+02 4.0585e+02 12 13 49 1 1.2001e+02 4.0585e+02 13 11 47 1 1.2001e+02 4.0585e+02 13 12 48 1 1.2001e+02 4.0585e+02 14 6 42 1 1.1007e+02 3.8828e+02 15 16 54 1 1.1005e+02 3.8828e+02 16 15 52 1 1.1007e+02 3.8828e+02 16 15 53 1 1.1007e+02 3.8828e+02 16 23 59 1 1.1005e+02 3.8828e+02 16 23 60 1 1.1005e+02 3.8828e+02 16 23 61 1 1.1005e+02 3.8828e+02 16 24 62 1 1.1005e+02 3.8828e+02 16 24 63 1 1.1005e+02 3.8828e+02 16 24 64 1 1.1005e+02 3.8828e+02 17 18 55 1 1.2001e+02 4.0585e+02 17 22 58 1 1.2001e+02 4.0585e+02 18 19 56 1 1.2001e+02 4.0585e+02 19 18 55 1 1.2001e+02 4.0585e+02 20 19 56 1 1.2001e+02 4.0585e+02 20 21 57 1 1.2001e+02 4.0585e+02 20 28 68 1 1.1379e+02 4.1505e+02 20 28 69 1 1.1379e+02 4.1505e+02 21 22 58 1 1.2001e+02 4.0585e+02 22 21 57 1 1.2001e+02 4.0585e+02 23 16 54 1 1.1005e+02 3.8828e+02 24 16 54 1 1.1005e+02 3.8828e+02 25 2 38 1 1.1005e+02 3.8828e+02 25 2 39 1 1.1005e+02 3.8828e+02 26 5 41 1 1.0932e+02 4.1673e+02 27 14 50 1 1.0992e+02 4.1338e+02 27 14 51 1 1.0992e+02 4.1338e+02 27 15 52 1 1.0992e+02 4.1338e+02 27 15 53 1 1.0992e+02 4.1338e+02 29 4 40 1 1.0882e+02 4.2509e+02 31 6 42 1 1.0988e+02 4.2677e+02 34 1 36 1 1.0882e+02 4.2509e+02 34 1 37 1 1.0882e+02 4.2509e+02 34 25 65 1 1.0882e+02 4.2509e+02 34 25 66 1 1.0882e+02 4.2509e+02 36 1 37 1 1.0955e+02 3.2803e+02 38 2 39 1 1.0835e+02 3.2970e+02 43 7 44 1 1.0835e+02 3.2970e+02 50 14 51 1 1.0955e+02 3.2803e+02 52 15 53 1 1.0955e+02 3.2803e+02 59 23 60 1 1.0835e+02 3.2970e+02 59 23 61 1 1.0835e+02 3.2970e+02 60 23 61 1 1.0835e+02 3.2970e+02 62 24 63 1 1.0835e+02 3.2970e+02 62 24 64 1 1.0835e+02 3.2970e+02 63 24 64 1 1.0835e+02 3.2970e+02 65 25 66 1 1.0955e+02 3.2803e+02 68 28 69 1 1.1443e+02 3.3556e+02 1 4 2 1 1.1063e+02 5.2886e+02 1 4 29 1 1.0842e+02 5.6735e+02 1 34 25 1 1.1341e+02 5.1965e+02 2 4 29 1 1.0842e+02 5.6735e+02 2 25 34 1 1.0842e+02 5.6735e+02 3 26 5 1 1.2135e+02 5.3472e+02 3 29 4 1 1.1514e+02 5.3220e+02 4 1 34 1 1.0842e+02 5.6735e+02 4 2 25 1 1.1063e+02 5.2886e+02 5 6 14 1 1.1063e+02 5.2886e+02 5 6 31 1 1.0943e+02 5.6651e+02 5 7 8 1 1.1461e+02 5.2300e+02 6 5 7 1 1.1063e+02 5.2886e+02 6 5 26 1 1.1213e+02 5.5145e+02 6 14 27 1 1.1038e+02 5.5396e+02 7 5 26 1 1.1213e+02 5.5145e+02 7 8 9 1 1.2063e+02 5.3388e+02 7 8 10 1 1.2063e+02 5.3388e+02 8 9 11 1 1.1997e+02 5.6233e+02 8 10 12 1 1.1997e+02 5.6233e+02 9 8 10 1 1.1997e+02 5.6233e+02 9 11 13 1 1.1997e+02 5.6233e+02 10 12 13 1 1.1997e+02 5.6233e+02 11 13 12 1 1.1997e+02 5.6233e+02 14 6 31 1 1.0943e+02 5.6651e+02 14 27 15 1 1.1090e+02 5.3555e+02 14 27 35 1 1.1581e+02 5.3472e+02 15 16 23 1 1.1063e+02 5.2886e+02 15 16 24 1 1.1063e+02 5.2886e+02 15 27 35 1 1.1581e+02 5.3472e+02 16 15 27 1 1.1038e+02 5.5396e+02 17 18 19 1 1.1997e+02 5.6233e+02 17 22 21 1 1.1997e+02 5.6233e+02 17 35 27 1 1.0368e+02 3.3203e+02 17 35 32 1 1.0749e+02 5.6317e+02 17 35 33 1 1.0749e+02 5.6317e+02 18 17 22 1 1.1997e+02 5.6233e+02 18 17 35 1 1.1911e+02 5.2300e+02 18 19 20 1 1.1997e+02 5.6233e+02 19 20 21 1 1.1997e+02 5.6233e+02 19 20 28 1 1.2013e+02 5.7990e+02 20 21 22 1 1.1997e+02 5.6233e+02 21 20 28 1 1.2013e+02 5.7990e+02 22 17 35 1 1.1911e+02 5.2300e+02 23 16 24 1 1.1063e+02 5.2886e+02 26 3 29 1 1.1525e+02 6.2509e+02 26 3 30 1 1.2203e+02 6.3429e+02 27 35 32 1 1.0680e+02 6.1003e+02 27 35 33 1 1.0680e+02 6.1003e+02 29 3 30 1 1.2243e+02 6.3764e+02 32 35 33 1 1.1982e+02 6.2425e+02 [ dihedrals ] ;i j k l func C0 ... C5 1 4 2 38 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; 1 4 2 39 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; 1 34 25 65 3 1.60247 4.80742 0.00000 -6.40989 0.00000 0.00000 ; 1 34 25 66 3 1.60247 4.80742 0.00000 -6.40989 0.00000 0.00000 ; 36 1 4 2 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 37 1 4 2 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 3 26 5 41 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 3 29 4 40 3 1.60247 4.80742 0.00000 -6.40989 0.00000 0.00000 ; 4 2 25 65 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 4 2 25 66 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 5 6 14 50 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 5 6 14 51 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 5 6 31 70 3 1.71544 0.96232 0.00000 -2.67776 0.00000 0.00000 ; 6 5 7 43 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; 6 5 7 44 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; 6 5 26 67 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 7 5 6 42 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 7 5 26 67 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 7 8 9 45 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 7 8 10 46 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 8 7 5 41 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 8 9 11 47 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 8 10 12 48 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 9 8 7 43 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 9 8 7 44 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 9 8 10 46 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 9 11 13 49 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 10 8 7 43 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 10 8 7 44 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 10 8 9 45 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 10 12 13 49 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 11 13 12 48 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 12 13 11 47 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 13 11 9 45 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 13 12 10 46 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 14 6 5 41 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 14 6 31 70 3 1.71544 0.96232 0.00000 -2.67776 0.00000 0.00000 ; 14 27 15 52 3 1.25520 3.76560 0.00000 -5.02080 0.00000 0.00000 ; 14 27 15 53 3 1.25520 3.76560 0.00000 -5.02080 0.00000 0.00000 ; 15 16 23 59 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; 15 16 23 60 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; 15 16 23 61 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; 15 16 24 62 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; 15 16 24 63 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; 15 16 24 64 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; 15 27 14 50 3 1.25520 3.76560 0.00000 -5.02080 0.00000 0.00000 ; 15 27 14 51 3 1.25520 3.76560 0.00000 -5.02080 0.00000 0.00000 ; 17 18 19 56 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 17 22 21 57 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 18 17 22 58 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 19 20 21 57 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 19 20 28 68 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; 19 20 28 69 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; 20 19 18 55 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 20 21 22 58 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 21 20 19 56 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 21 20 28 68 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; 21 20 28 69 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; 22 17 18 55 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 23 16 15 52 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 23 16 15 53 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 23 16 24 62 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; 23 16 24 63 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; 23 16 24 64 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; 24 16 15 52 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 24 16 15 53 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 24 16 23 59 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; 24 16 23 60 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; 24 16 23 61 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; 25 2 4 40 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 36 1 34 25 3 1.60247 4.80742 0.00000 -6.40989 0.00000 0.00000 ; 37 1 34 25 3 1.60247 4.80742 0.00000 -6.40989 0.00000 0.00000 ; 26 5 6 42 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 26 5 7 43 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 26 5 7 44 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 27 14 6 42 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 27 15 16 54 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 28 20 19 56 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 28 20 21 57 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 29 3 26 67 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; 36 1 4 29 3 1.04600 -1.04600 0.00000 0.00000 0.00000 0.00000 ; 37 1 4 29 3 1.04600 -1.04600 0.00000 0.00000 0.00000 0.00000 ; 29 4 2 38 3 1.04600 -1.04600 0.00000 0.00000 0.00000 0.00000 ; 29 4 2 39 3 1.04600 -1.04600 0.00000 0.00000 0.00000 0.00000 ; 30 3 26 67 3 29.28800 -8.36800 -20.92000 0.00000 0.00000 0.00000 ; 31 6 5 41 3 1.04600 -1.04600 0.00000 0.00000 0.00000 0.00000 ; 31 6 14 50 3 1.04600 -1.04600 0.00000 0.00000 0.00000 0.00000 ; 31 6 14 51 3 1.04600 -1.04600 0.00000 0.00000 0.00000 0.00000 ; 34 1 4 40 3 1.04600 -1.04600 0.00000 0.00000 0.00000 0.00000 ; 34 25 2 38 3 1.04600 -1.04600 0.00000 0.00000 0.00000 0.00000 ; 34 25 2 39 3 1.04600 -1.04600 0.00000 0.00000 0.00000 0.00000 ; 35 17 18 55 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 35 17 22 58 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 35 27 14 50 3 1.25520 3.76560 0.00000 -5.02080 0.00000 0.00000 ; 35 27 14 51 3 1.25520 3.76560 0.00000 -5.02080 0.00000 0.00000 ; 35 27 15 52 3 1.25520 3.76560 0.00000 -5.02080 0.00000 0.00000 ; 35 27 15 53 3 1.25520 3.76560 0.00000 -5.02080 0.00000 0.00000 ; 36 1 4 40 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 37 1 4 40 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 38 2 4 40 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 38 2 25 65 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 38 2 25 66 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 39 2 4 40 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 39 2 25 65 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 39 2 25 66 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 41 5 6 42 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 41 5 7 43 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 41 5 7 44 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 41 5 26 67 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 42 6 14 50 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 42 6 14 51 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 42 6 31 70 3 0.69873 2.09618 0.00000 -2.79491 0.00000 0.00000 ; 45 9 11 47 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 46 10 12 48 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 47 11 13 49 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 48 12 13 49 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 52 15 16 54 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 53 15 16 54 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 54 16 23 59 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; 54 16 23 60 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; 54 16 23 61 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; 54 16 24 62 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; 54 16 24 63 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; 54 16 24 64 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; 55 18 19 56 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 57 21 22 58 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 8 11 9 45 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 8 12 10 46 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 9 13 11 47 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 10 13 12 48 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 11 12 13 49 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 17 19 18 55 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 18 20 19 56 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 20 22 21 57 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 17 21 22 58 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 3 5 26 67 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 20 68 28 69 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 1 4 2 25 3 3.68192 3.09616 -2.09200 -3.01248 0.00000 0.00000 ; 1 4 29 3 3 4.94967 8.15462 0.00000 -6.40989 0.00000 0.00000 ; 1 34 25 2 3 2.43927 4.80742 -0.83680 -6.40989 0.00000 0.00000 ; 34 1 4 2 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 2 4 29 3 3 4.94967 8.15462 0.00000 -6.40989 0.00000 0.00000 ; 3 26 5 6 3 2.84512 -4.10032 16.73600 2.51040 -16.73600 0.00000 ; 3 26 5 7 3 2.84512 -4.10032 16.73600 2.51040 -16.73600 0.00000 ; 4 1 34 25 3 2.43927 4.80742 -0.83680 -6.40989 0.00000 0.00000 ; 4 2 25 34 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 4 29 3 26 3 22.59360 0.00000 -22.59360 0.00000 0.00000 0.00000 ; 4 29 3 30 3 28.45120 5.85760 -22.59360 0.00000 0.00000 0.00000 ; 5 6 14 27 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 5 7 8 9 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 5 7 8 10 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 5 26 3 29 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; 5 26 3 30 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; 6 5 7 8 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 6 14 27 15 3 5.27184 3.76560 -4.01664 -5.02080 0.00000 0.00000 ; 6 14 27 35 3 1.25520 3.76560 0.00000 -5.02080 0.00000 0.00000 ; 7 5 6 14 3 3.68192 3.09616 -2.09200 -3.01248 0.00000 0.00000 ; 7 5 6 31 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 7 8 9 11 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 7 8 10 12 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 8 7 5 26 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 8 9 11 13 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 8 10 12 13 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 9 8 10 12 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 9 11 13 12 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 10 8 9 11 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 10 12 13 11 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 14 6 5 26 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 14 27 15 16 3 5.27184 3.76560 -4.01664 -5.02080 0.00000 0.00000 ; 14 27 35 17 3 0.00000 0.00000 26.21694 0.00000 0.00000 0.00000 ; 14 27 35 32 3 0.00000 0.00000 26.21694 0.00000 0.00000 0.00000 ; 14 27 35 33 3 0.00000 0.00000 26.21694 0.00000 0.00000 0.00000 ; 15 27 35 17 3 0.00000 0.00000 26.21694 0.00000 0.00000 0.00000 ; 15 27 35 32 3 0.00000 0.00000 26.21694 0.00000 0.00000 0.00000 ; 15 27 35 33 3 0.00000 0.00000 26.21694 0.00000 0.00000 0.00000 ; 16 15 27 35 3 1.25520 3.76560 0.00000 -5.02080 0.00000 0.00000 ; 17 18 19 20 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 17 22 21 20 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 18 17 22 21 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 18 17 35 27 3 10.87840 0.00000 -10.87840 0.00000 0.00000 0.00000 ; 18 17 35 32 3 10.87840 0.00000 -10.87840 0.00000 0.00000 0.00000 ; 18 17 35 33 3 10.87840 0.00000 -10.87840 0.00000 0.00000 0.00000 ; 18 19 20 21 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 18 19 20 28 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 19 18 17 22 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 19 18 17 35 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 19 20 21 22 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 21 22 17 35 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 22 17 35 27 3 10.87840 0.00000 -10.87840 0.00000 0.00000 0.00000 ; 22 17 35 32 3 10.87840 0.00000 -10.87840 0.00000 0.00000 0.00000 ; 22 17 35 33 3 10.87840 0.00000 -10.87840 0.00000 0.00000 0.00000 ; 22 21 20 28 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; 23 16 15 27 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 24 16 15 27 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 25 2 4 29 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 26 5 6 31 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 27 14 6 31 3 0.65270 1.95811 0.00000 -2.61082 0.00000 0.00000 ; 34 1 4 29 3 0.60250 1.80749 9.83240 -2.40998 0.00000 0.00000 ; 26 30 3 29 3 87.86400 0.00000 -87.86400 0.00000 0.00000 0.00000 ; 9 10 8 7 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 18 22 17 35 3 9.20480 0.00000 -9.20480 0.00000 0.00000 0.00000 ; 19 21 20 28 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 ] 3676 system [ molecules ] ; Compound nmols solute 1 WAT 1202