From: Justin Lemkul Date: Wed, 22 May 2013 12:24:55 +0000 (-0400) Subject: Added GROMOS96 54A7 force field files. X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=2e7ace75bfec80927d4ac4f1263d1d3c7d0dae20;p=alexxy%2Fgromacs.git Added GROMOS96 54A7 force field files. Files are taken from ATB, which is hosted by Alan Mark, who was an author on the GROMACS96 54A7 paper, which is cited in forcefields.doc. So these files are effectively equivalent to the reference implementation. Fixes #773. Change-Id: I800da3d3535a09cd5beb7f2b4d1b42422cc4329f --- diff --git a/share/top/gromos54a7.ff/aminoacids.c.tdb b/share/top/gromos54a7.ff/aminoacids.c.tdb new file mode 100644 index 0000000000..e5d4355916 --- /dev/null +++ b/share/top/gromos54a7.ff/aminoacids.c.tdb @@ -0,0 +1,49 @@ +[ None ] + +[ COO- ] +[ replace ] +C C C 12.011 0.27 +O O1 OM 15.9994 -0.635 +OXT O2 OM 15.9994 -0.635 +[ add ] +2 8 O C CA N + OM 15.9994 -0.635 +[ bonds ] +C O1 gb_6 +C O2 gb_6 +[ angles ] +O1 C O2 ga_38 +CA C O1 ga_22 +CA C O2 ga_22 +[ dihedrals ] +N CA C O2 gd_45 +N CA C O2 gd_42 +[ impropers ] +C CA O2 O1 gi_1 + +[ COOH ] +[ replace ] +C C C 12.011 0.33 +O O OA 15.9994 -0.288 +OXT OT O 15.9994 -0.45 +[ add ] +1 2 OT C CA N + O 15.9994 -0.45 +1 2 HO O C CA + H 1.008 0.408 +[ bonds ] +C O gb_13 +C OT gb_5 +O HO gb_1 +[ angles ] +O C OT ga_33 +C O HO ga_12 +CA C O ga_19 +CA C OT ga_30 +[ dihedrals ] +N CA C O gd_45 +N CA C O gd_42 +CA C O HO gd_12 +[ impropers ] +C CA OT O gi_1 + diff --git a/share/top/gromos54a7.ff/aminoacids.hdb b/share/top/gromos54a7.ff/aminoacids.hdb new file mode 100644 index 0000000000..c4d5386d2b --- /dev/null +++ b/share/top/gromos54a7.ff/aminoacids.hdb @@ -0,0 +1,174 @@ +ABU 1 +1 1 H N -C CA +ACEH 1 +3 4 HA CA C O +AIB 1 +1 1 H N -C CA +ALA 1 +1 1 H N -C CA +ARG 4 +1 1 H N -C CA +1 1 HE NE CD CZ +2 3 HH1 NH1 CZ NE +2 3 HH2 NH2 CZ NE +ARGN 4 +1 1 H N -C CA +1 1 HE NE CD CZ +1 2 HH1 NH1 CZ NE +2 3 HH2 NH2 CZ NE +ASN 2 +1 1 H N -C CA +2 3 HD2 ND2 CG CB +ASP 1 +1 1 H N -C CA +ASP1 2 +1 1 H N -C CA +1 2 HD1 OD1 CG CB +ASPH 2 +1 1 H N -C CA +1 2 HD2 OD2 CG CB +ATP 4 +2 3 AH6 AN6 AC6 AC5 +1 2 AH2* AO2* AC2* AC3* +1 2 AH3* AO3* AC3* AC2* +1 2 AH3G AO3G APG AO2G +BEN 7 +1 1 H2 C2 C1 C3 +1 1 H3 C3 C2 C4 +1 1 H4 C4 C3 C5 +1 1 H5 C5 C4 C6 +1 1 H6 C6 C5 C1 +2 3 H1 N1 C7 C1 +2 3 H2 N2 C7 C1 +CYS2 1 +1 1 H N -C CA +CYSH 2 +1 1 H N -C CA +1 2 HG SG CB CA +DADE 3 +1 1 H2 C2 N1 N3 +1 1 H8 C8 N7 N9 +2 3 H6 N6 C6 C5 +DTHY 2 +1 1 H3 N3 C2 C4 +1 1 H6 C6 C5 N1 +FAD 7 +2 3 HN6 AN6 AC6 AC5 +1 2 HO2* AO2* AC2* AC1* +1 2 HO3* AO3* AC3* AC2* +1 2 H4* O4* C4* C5* +1 2 H3* O3* C3* C4* +1 2 H2* O2* C2* C3* +1 2 H3 N3 C4 C4A +GLN 2 +1 1 H N -C CA +2 3 HE2 NE2 CD CG +GLU 1 +1 1 H N -C CA +GLUH 2 +1 1 H N -C CA +1 2 HE2 OE2 CD CG +GLY 1 +1 1 H N -C CA +HEME 4 +1 1 HHA CHA C1A C4D +1 1 HHB CHB C1B C4A +1 1 HHC CHC C1C C4B +1 1 HHD CHD C1D C4C +HIS1 4 +1 1 H N -C CA +1 1 HD1 ND1 CG CE1 +1 1 HD2 CD2 CG NE2 +1 1 HE1 CE1 ND1 NE2 +HIS2 4 +1 1 H N -C CA +1 1 HD1 ND1 CG CE1 +1 1 HD2 CD2 CG NE2 +1 1 HE1 CE1 ND1 NE2 +HISA 4 +1 1 H N -C CA +1 1 HD1 ND1 CG CE1 +1 1 HD2 CD2 CG NE2 +1 1 HE1 CE1 ND1 NE2 +HISB 4 +1 1 H N -C CA +1 1 HD2 CD2 CG NE2 +1 1 HE1 CE1 ND1 NE2 +1 1 HE2 NE2 CE1 CD2 +HISH 5 +1 1 H N -C CA +1 1 HD1 ND1 CG CE1 +1 1 HD2 CD2 CG NE2 +1 1 HE1 CE1 ND1 NE2 +1 1 HE2 NE2 CE1 CD2 +HOH 1 +2 7 HW OW +HYP 1 +1 2 HD1 OD1 CG CB +ILE 1 +1 1 H N -C CA +LEU 1 +1 1 H N -C CA +LYS 2 +1 1 H N -C CA +2 4 HZ NZ CE CD +LYSH 2 +1 1 H N -C CA +3 4 HZ NZ CE CD +MET 1 +1 1 H N -C CA +NAC 1 +1 1 H N -C CA +NACH 2 +1 1 H N -C CA +3 4 HA CA N NH +NH2 1 +2 3 H N -C -CA +PHE 6 +1 1 H N -C CA +1 1 HD1 CD1 CG CE1 +1 1 HD2 CD2 CG CE2 +1 1 HE1 CE1 CD1 CZ +1 1 HE2 CE2 CD2 CZ +1 1 HZ CZ CE1 CE2 +PHEU 1 +1 1 H N -C CA +PHL 7 +1 1 H N -C CA +1 1 HD1 CD1 CG CE1 +1 1 HD2 CD2 CG CE2 +1 1 HE1 CE1 CD1 CZ +1 1 HE2 CE2 CD2 CZ +1 1 HZ CZ CE1 CE2 +1 2 HY OY CX CA +SER 2 +1 1 H N -C CA +1 2 HG OG CB CA +TFE 1 +1 2 H O CH2 C +THR 2 +1 1 H N -C CA +1 2 HG1 OG1 CB CA +TRP 7 +1 1 H N -C CA +1 1 HD1 CD1 CG NE1 +1 1 HE1 NE1 CD1 CE2 +1 1 HE3 CE3 CD2 CZ3 +1 1 HZ3 CZ3 CE3 CH2 +1 1 HH2 CH2 CZ3 CZ2 +1 1 HZ2 CZ2 CE2 CH2 +TRPU 2 +1 1 H N -C CA +1 1 HE1 NE1 CD1 CE2 +TYR 6 +1 1 H N -C CA +1 1 HD1 CD1 CG CE1 +1 1 HD2 CD2 CG CE2 +1 1 HE1 CE1 CD1 CZ +1 1 HE2 CE2 CD2 CZ +1 2 HH OH CZ CE1 +TYRU 2 +1 1 H N -C CA +1 2 HH OH CZ CE1 +VAL 1 +1 1 H N -C CA diff --git a/share/top/gromos54a7.ff/aminoacids.n.tdb b/share/top/gromos54a7.ff/aminoacids.n.tdb new file mode 100644 index 0000000000..119d105b8d --- /dev/null +++ b/share/top/gromos54a7.ff/aminoacids.n.tdb @@ -0,0 +1,99 @@ +[ None ] + +[ NH3+ ] +[ replace ] +N NL 14.0067 0.129 +CA CH1 13.019 0.127 0 +[ add ] +3 4 H N CA C + H 1.008 0.248 +[ delete ] +H +[ bonds ] +N H1 gb_2 +N H2 gb_2 +N H3 gb_2 +[ angles ] +H1 N H2 ga_10 +H2 N H3 ga_10 +H3 N H1 ga_10 +CA N H1 ga_11 +CA N H2 ga_11 +CA N H3 ga_11 +[ dihedrals ] +H1 N CA C gd_29 + +[ NH2 ] +[ replace ] +N NL 14.0067 -0.66 +CA CH1 13.019 -0.22 0 +[ add ] +2 4 H N CA C + H 1.008 0.44 +[ delete ] +H +[ bonds ] +N H1 gb_2 +N H2 gb_2 +[ angles ] +H1 N H2 ga_10 +CA N H1 ga_11 +CA N H2 ga_11 +[ dihedrals ] +H1 N CA C gd_29 + +[ PRO-NH2+ ] +[ replace ] +N NT 14.0067 0.128 +CA CH1 13.019 0.188 +CD CH2r 14.027 0.188 +[ add ] +2 4 H N CA C + H 1.008 0.248 +[ bonds ] +N H1 gb_2 +N H2 gb_2 +[ angles ] +H1 N H2 ga_10 +CA N H1 ga_11 +CA N H2 ga_11 +CD N H1 ga_11 +CD N H2 ga_11 +[ dihedrals ] +H1 N CA C gd_29 + +[ PRO-NH ] +[ replace ] +N N 14.0067 -0.31 +[ add ] +1 4 H N CA C + H 1.008 0.31 +[ bonds ] +N H gb_2 +[ angles ] +CA N H ga_11 +CD N H ga_11 + +[ GLY-NH3+ ] +[ replace ] +N NL 14.0067 0.129 +CA CH2 14.027 0.127 0 +[ add ] +3 4 H N CA C + H 1.008 0.248 +[ delete ] +H +[ bonds ] +N H1 gb_2 +N H2 gb_2 +N H3 gb_2 +[ angles ] +H1 N H2 ga_10 +H2 N H3 ga_10 +H3 N H1 ga_10 +CA N H1 ga_11 +CA N H2 ga_11 +CA N H3 ga_11 +[ dihedrals ] +H1 N CA C gd_29 + diff --git a/share/top/gromos54a7.ff/aminoacids.r2b b/share/top/gromos54a7.ff/aminoacids.r2b new file mode 100644 index 0000000000..551bb35174 --- /dev/null +++ b/share/top/gromos54a7.ff/aminoacids.r2b @@ -0,0 +1,8 @@ +; rtp residue to rtp building block table +;GMX Force-field +CYS CYSH +HISD HISA +HISE HISB +LYS LYSH +LYSN LYS +HEM HEME diff --git a/share/top/gromos54a7.ff/aminoacids.rtp b/share/top/gromos54a7.ff/aminoacids.rtp new file mode 100644 index 0000000000..43ab48d0c3 --- /dev/null +++ b/share/top/gromos54a7.ff/aminoacids.rtp @@ -0,0 +1,11160 @@ +[ bondedtypes ] +; bonds angles dihedrals impropers + 2 2 1 2 + +[ ACE ] + [ atoms ] + CA CH3 0.000 0 + C C 0.450 1 + O O -0.450 1 + [ bonds ] + C CA gb_27 + C O gb_5 + C +N gb_19 + [ angles ] + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] + C CA +N O gi_1 + +[ NH2 ] + [ atoms ] + N NT -0.83 0 + H1 H 0.415 0 + H2 H 0.415 0 + [ bonds ] + N H1 gb_2 + N H2 gb_2 + -C N gb_9 + [ angles ] + -O -C N ga_33 + -CA -C N ga_19 + -C N H1 ga_23 + -C N H2 ga_23 + H1 N H2 ga_24 + [ dihedrals ] + -CA -C N H1 gd_14 + [ impropers ] + -C -O N -CA gi_1 + N H1 H2 -C gi_1 + +[ ALA ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH3 0.00000 1 + C C 0.450 2 + O O -0.450 2 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA C +N gd_45 + N CA C +N gd_42 + +[ ARG ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH2 0.00000 1 + CG CH2 0.00000 1 + CD CH2 0.09000 2 + NE NE -0.11000 2 + HE H 0.24000 2 + CZ C 0.34000 2 + NH1 NZ -0.26000 2 + HH11 H 0.24000 2 + HH12 H 0.24000 2 + NH2 NZ -0.26000 2 + HH21 H 0.24000 2 + HH22 H 0.24000 2 + C C 0.450 3 + O O -0.450 3 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB CG gb_27 + CG CD gb_27 + CD NE gb_21 + NE HE gb_2 + NE CZ gb_11 + CZ NH1 gb_11 + CZ NH2 gb_11 + NH1 HH11 gb_2 + NH1 HH12 gb_2 + NH2 HH21 gb_2 + NH2 HH22 gb_2 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB CG ga_15 + CB CG CD ga_15 + CG CD NE ga_13 + CD NE HE ga_20 + CD NE CZ ga_33 + HE NE CZ ga_23 + NE CZ NH1 ga_28 + NE CZ NH2 ga_28 + NH1 CZ NH2 ga_28 + CZ NH1 HH11 ga_23 + CZ NH1 HH12 ga_23 + HH11 NH1 HH12 ga_24 + CZ NH2 HH21 ga_23 + CZ NH2 HH22 ga_23 + HH21 NH2 HH22 ga_24 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + NE CD CZ HE gi_1 + CZ NH1 NH2 NE gi_1 + NH1 HH11 HH12 CZ gi_1 + NH2 HH21 HH22 CZ gi_1 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB CG gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + CA CB CG CD gd_34 + CB CG CD NE gd_34 + CG CD NE CZ gd_39 + CD NE CZ NH1 gd_14 + NE CZ NH1 HH11 gd_14 + NE CZ NH2 HH21 gd_14 + +[ ARGN ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH2 0.00000 1 + CG CH2 0.00000 2 + CD CH2 0.00000 2 + NE NE -0.31000 3 + HE H 0.31000 3 + CZ C 0.26600 4 + NH1 NE -0.67400 4 + HH1 H 0.40800 4 + NH2 NZ -0.88000 5 + HH21 H 0.44000 5 + HH22 H 0.44000 5 + C C 0.450 6 + O O -0.450 6 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB CG gb_27 + CG CD gb_27 + CD NE gb_21 + NE HE gb_2 + NE CZ gb_11 + CZ NH1 gb_11 + CZ NH2 gb_11 + NH1 HH1 gb_2 + NH2 HH21 gb_2 + NH2 HH22 gb_2 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB CG ga_15 + CB CG CD ga_15 + CG CD NE ga_13 + CD NE HE ga_20 + CD NE CZ ga_33 + HE NE CZ ga_23 + NE CZ NH1 ga_28 + NE CZ NH2 ga_28 + NH1 CZ NH2 ga_28 + CZ NH1 HH1 ga_23 + CZ NH2 HH21 ga_23 + CZ NH2 HH22 ga_23 + HH21 NH2 HH22 ga_24 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + NE CD CZ HE gi_1 + CZ NH1 NH2 NE gi_1 + NH2 HH21 HH22 CZ gi_1 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB CG gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + CA CB CG CD gd_34 + CB CG CD NE gd_34 + CG CD NE CZ gd_39 + CD NE CZ NH1 gd_14 + NE CZ NH1 HH1 gd_14 + NE CZ NH2 HH21 gd_14 + +[ ASN ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH2 0.00000 1 + CG C 0.29000 2 + OD1 O -0.45000 2 + ND2 NT -0.72000 2 + HD21 H 0.44000 2 + HD22 H 0.44000 2 + C C 0.450 3 + O O -0.450 3 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB CG gb_27 + CG OD1 gb_5 + CG ND2 gb_9 + ND2 HD21 gb_2 + ND2 HD22 gb_2 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB CG ga_15 + CB CG OD1 ga_30 + CB CG ND2 ga_19 + OD1 CG ND2 ga_33 + CG ND2 HD21 ga_23 + CG ND2 HD22 ga_23 + HD21 ND2 HD22 ga_24 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + CG OD1 ND2 CB gi_1 + ND2 HD21 HD22 CG gi_1 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB CG gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + CA CB CG ND2 gd_40 + CB CG ND2 HD21 gd_14 + +[ ASN1 ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH2 0.00000 1 + CG C 0.29000 2 + OD1 O -0.45000 2 + ND2 NL -0.72000 2 + HD21 H 0.44000 2 + HD22 H 0.44000 2 + C C 0.450 3 + O O -0.450 3 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB CG gb_27 + CG OD1 gb_5 + CG ND2 gb_9 + ND2 HD21 gb_2 + ND2 HD22 gb_2 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB CG ga_15 + CB CG OD1 ga_30 + CB CG ND2 ga_19 + OD1 CG ND2 ga_33 + CG ND2 HD21 ga_23 + CG ND2 HD22 ga_23 + HD21 ND2 HD22 ga_24 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + CG OD1 ND2 CB gi_1 + ND2 HD21 HD22 CG gi_1 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB CG gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + CA CB CG ND2 gd_40 + CB CG ND2 HD21 gd_14 + +[ ASP ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH2 0.00000 1 + CG C 0.27000 2 + OD1 OM -0.63500 2 + OD2 OM -0.63500 2 + C C 0.450 3 + O O -0.450 3 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB CG gb_27 + CG OD1 gb_6 + CG OD2 gb_6 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB CG ga_15 + CB CG OD1 ga_22 + CB CG OD2 ga_22 + OD1 CG OD2 ga_38 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + CG OD1 OD2 CB gi_1 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB CG gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + CA CB CG OD1 gd_40 + +[ ASPH ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH2 0.00000 1 + CG C 0.33000 2 + OD1 O -0.45000 2 + OD2 OA -0.28800 2 + HD2 H 0.40800 2 + C C 0.450 3 + O O -0.450 3 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB CG gb_27 + CG OD1 gb_5 + CG OD2 gb_13 + OD2 HD2 gb_1 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB CG ga_15 + CB CG OD1 ga_30 + CB CG OD2 ga_19 + OD1 CG OD2 ga_33 + CG OD2 HD2 ga_12 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + CG OD1 OD2 CB gi_1 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB CG gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + CA CB CG OD2 gd_40 + CB CG OD2 HD2 gd_12 + +[ CYS ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH2 -0.10000 2 + SG S -0.40000 2 + C C 0.450 3 + O O -0.450 3 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB SG gb_32 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB SG ga_16 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB SG gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + +[ CYSH ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH2 0.15000 2 + SG S -0.37000 2 + HG H 0.22000 2 + C C 0.450 3 + O O -0.450 3 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB SG gb_32 + SG HG gb_8 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB SG ga_16 + CB SG HG ga_3 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB SG gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + CA CB SG HG gd_26 + +[ CYS1 ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH2 0.00000 1 + SG S 0.00000 1 + C C 0.450 2 + O O -0.450 2 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB SG gb_32 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB SG ga_16 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB SG gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + +[ CYS2 ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH2 0.00000 1 + SG S 0.00000 1 + C C 0.450 2 + O O -0.450 2 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB SG gb_32 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB SG ga_16 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB SG gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + +[ GLN ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH2 0.00000 1 + CG CH2 0.00000 1 + CD C 0.29000 2 + OE1 O -0.45000 2 + NE2 NT -0.72000 2 + HE21 H 0.44000 2 + HE22 H 0.44000 2 + C C 0.450 3 + O O -0.450 3 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB CG gb_27 + CG CD gb_27 + CD OE1 gb_5 + CD NE2 gb_9 + NE2 HE21 gb_2 + NE2 HE22 gb_2 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB CG ga_15 + CB CG CD ga_15 + CG CD OE1 ga_30 + CG CD NE2 ga_19 + OE1 CD NE2 ga_33 + CD NE2 HE21 ga_23 + CD NE2 HE22 ga_23 + HE21 NE2 HE22 ga_24 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + CD OE1 NE2 CG gi_1 + NE2 HE21 HE22 CD gi_1 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB CG gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + CA CB CG CD gd_34 + CB CG CD NE2 gd_40 + CG CD NE2 HE21 gd_14 + +[ GLU ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH2 0.00000 1 + CG CH2 0.00000 1 + CD C 0.27000 2 + OE1 OM -0.63500 2 + OE2 OM -0.63500 2 + C C 0.450 3 + O O -0.450 3 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB CG gb_27 + CG CD gb_27 + CD OE1 gb_6 + CD OE2 gb_6 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB CG ga_15 + CB CG CD ga_15 + CG CD OE1 ga_22 + CG CD OE2 ga_22 + OE1 CD OE2 ga_38 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + CD OE1 OE2 CG gi_1 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB CG gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + CA CB CG CD gd_34 + CB CG CD OE2 gd_40 + +[ GLUH ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH2 0.00000 1 + CG CH2 0.00000 1 + CD C 0.33000 2 + OE1 O -0.45000 2 + OE2 OA -0.28800 2 + HE2 H 0.40800 2 + C C 0.450 3 + O O -0.450 3 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB CG gb_27 + CG CD gb_27 + CD OE1 gb_5 + CD OE2 gb_13 + OE2 HE2 gb_1 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB CG ga_15 + CB CG CD ga_15 + CG CD OE1 ga_30 + CG CD OE2 ga_19 + OE1 CD OE2 ga_33 + CD OE2 HE2 ga_12 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + CD OE1 OE2 CG gi_1 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB CG gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + CA CB CG CD gd_34 + CB CG CD OE2 gd_40 + CG CD OE2 HE2 gd_12 + +[ GLY ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH2 0.00000 1 + C C 0.450 2 + O O -0.450 2 + [ bonds ] + N H gb_2 + N CA gb_21 + CA C gb_27 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA C ga_13 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA C +N gd_45 + N CA C +N gd_42 + +[ HISA ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH2 0.00000 1 + CG C 0.00000 2 + ND1 NR -0.05000 2 + HD1 H 0.31000 2 + CD2 C 0.00000 2 + HD2 HC 0.14000 2 + CE1 C 0.00000 2 + HE1 HC 0.14000 2 + NE2 NR -0.54000 2 + C C 0.450 3 + O O -0.450 3 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB CG gb_27 + CG ND1 gb_10 + CG CD2 gb_10 + ND1 HD1 gb_2 + ND1 CE1 gb_10 + CD2 HD2 gb_3 + CD2 NE2 gb_10 + CE1 HE1 gb_3 + CE1 NE2 gb_10 + C O gb_5 + C +N gb_10 + [ exclusions ] +; ai aj + CB HD1 + CB HD2 + CB CE1 + CB NE2 + CG HE1 + ND1 HD2 + HD1 CD2 + HD1 HE1 + HD1 NE2 + CD2 HE1 + HD2 CE1 + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB CG ga_15 + CB CG ND1 ga_37 + CB CG CD2 ga_37 + ND1 CG CD2 ga_7 + CG ND1 HD1 ga_36 + CG ND1 CE1 ga_7 + HD1 ND1 CE1 ga_36 + CG CD2 HD2 ga_36 + CG CD2 NE2 ga_7 + HD2 CD2 NE2 ga_36 + ND1 CE1 HE1 ga_36 + ND1 CE1 NE2 ga_7 + HE1 CE1 NE2 ga_36 + CD2 NE2 CE1 ga_7 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + CG ND1 CD2 CB gi_1 + CG ND1 CE1 NE2 gi_1 + CG CD2 NE2 CE1 gi_1 + ND1 CG CD2 NE2 gi_1 + ND1 CG CE1 HD1 gi_1 + ND1 CE1 NE2 CD2 gi_1 + CD2 CG ND1 CE1 gi_1 + CD2 CG NE2 HD2 gi_1 + CE1 ND1 NE2 HE1 gi_1 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB CG gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + CA CB CG ND1 gd_40 + +[ HISB ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH2 0.00000 1 + CG C 0.00000 2 + ND1 NR -0.54000 2 + CD2 C 0.00000 2 + HD2 HC 0.14000 2 + CE1 C 0.00000 2 + HE1 HC 0.14000 2 + NE2 NR -0.05000 2 + HE2 H 0.31000 2 + C C 0.450 3 + O O -0.450 3 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB CG gb_27 + CG ND1 gb_10 + CG CD2 gb_10 + ND1 CE1 gb_10 + CD2 HD2 gb_3 + CD2 NE2 gb_10 + CE1 HE1 gb_3 + CE1 NE2 gb_10 + NE2 HE2 gb_2 + C O gb_5 + C +N gb_10 + [ exclusions ] +; ai aj + CB HD2 + CB CE1 + CB NE2 + CG HE1 + CG HE2 + ND1 HD2 + ND1 HE2 + CD2 HE1 + HD2 CE1 + HD2 HE2 + HE1 HE2 + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB CG ga_15 + CB CG ND1 ga_37 + CB CG CD2 ga_37 + ND1 CG CD2 ga_7 + CG ND1 CE1 ga_7 + CG CD2 HD2 ga_36 + CG CD2 NE2 ga_7 + HD2 CD2 NE2 ga_36 + ND1 CE1 HE1 ga_36 + ND1 CE1 NE2 ga_7 + HE1 CE1 NE2 ga_36 + CD2 NE2 CE1 ga_7 + CD2 NE2 HE2 ga_36 + CE1 NE2 HE2 ga_36 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + CG ND1 CD2 CB gi_1 + CG ND1 CE1 NE2 gi_1 + CG CD2 NE2 CE1 gi_1 + ND1 CG CD2 NE2 gi_1 + ND1 CE1 NE2 CD2 gi_1 + CD2 CG ND1 CE1 gi_1 + CD2 CG NE2 HD2 gi_1 + CE1 ND1 NE2 HE1 gi_1 + NE2 CD2 CE1 HE2 gi_1 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB CG gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + CA CB CG ND1 gd_40 + +[ HISH ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH2 0.00000 1 + CG C -0.05000 2 + ND1 NR 0.38000 2 + HD1 H 0.30000 2 + CD2 C -0.10000 2 + HD2 HC 0.10000 2 + CE1 C -0.34000 2 + HE1 HC 0.10000 2 + NE2 NR 0.31000 2 + HE2 H 0.30000 2 + C C 0.450 3 + O O -0.450 3 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB CG gb_27 + CG ND1 gb_10 + CG CD2 gb_10 + ND1 HD1 gb_2 + ND1 CE1 gb_10 + CD2 HD2 gb_3 + CD2 NE2 gb_10 + CE1 HE1 gb_3 + CE1 NE2 gb_10 + NE2 HE2 gb_2 + C O gb_5 + C +N gb_10 + [ exclusions ] +; ai aj + CB HD1 + CB HD2 + CB CE1 + CB NE2 + CG HE1 + CG HE2 + ND1 HD2 + ND1 HE2 + HD1 CD2 + HD1 HE1 + HD1 NE2 + CD2 HE1 + HD2 CE1 + HD2 HE2 + HE1 HE2 + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB CG ga_15 + CB CG ND1 ga_37 + CB CG CD2 ga_37 + ND1 CG CD2 ga_7 + CG ND1 HD1 ga_36 + CG ND1 CE1 ga_7 + HD1 ND1 CE1 ga_36 + CG CD2 HD2 ga_36 + CG CD2 NE2 ga_7 + HD2 CD2 NE2 ga_36 + ND1 CE1 HE1 ga_36 + ND1 CE1 NE2 ga_7 + HE1 CE1 NE2 ga_36 + CD2 NE2 CE1 ga_7 + CD2 NE2 HE2 ga_36 + CE1 NE2 HE2 ga_36 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + CG ND1 CD2 CB gi_1 + CG ND1 CE1 NE2 gi_1 + CG CD2 NE2 CE1 gi_1 + ND1 CG CD2 NE2 gi_1 + ND1 CG CE1 HD1 gi_1 + ND1 CE1 NE2 CD2 gi_1 + CD2 CG ND1 CE1 gi_1 + CD2 CG NE2 HD2 gi_1 + CE1 ND1 NE2 HE1 gi_1 + NE2 CD2 CE1 HE2 gi_1 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB CG gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + CA CB CG ND1 gd_40 + +[ HIS1 ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH2 0.00000 1 + CG C 0.00000 2 + ND1 NR -0.05000 2 + HD1 H 0.31000 2 + CD2 C 0.00000 2 + HD2 HC 0.14000 2 + CE1 C 0.00000 2 + HE1 HC 0.14000 2 + NE2 NR -0.54000 2 + C C 0.450 3 + O O -0.450 3 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB CG gb_27 + CG ND1 gb_10 + CG CD2 gb_10 + ND1 HD1 gb_2 + ND1 CE1 gb_10 + CD2 HD2 gb_3 + CD2 NE2 gb_10 + CE1 HE1 gb_3 + CE1 NE2 gb_10 + C O gb_5 + C +N gb_10 + [ exclusions ] +; ai aj + CB HD1 + CB HD2 + CB CE1 + CB NE2 + CG HE1 + ND1 HD2 + HD1 CD2 + HD1 HE1 + HD1 NE2 + CD2 HE1 + HD2 CE1 + [ angles ] +; ai aj ak gromos type + -CA -C NE2 ga_2 + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB CG ga_15 + CB CG ND1 ga_37 + CB CG CD2 ga_37 + ND1 CG CD2 ga_7 + CG ND1 HD1 ga_36 + CG ND1 CE1 ga_7 + HD1 ND1 CE1 ga_36 + CG CD2 HD2 ga_36 + CG CD2 NE2 ga_7 + HD2 CD2 NE2 ga_36 + ND1 CE1 HE1 ga_36 + ND1 CE1 NE2 ga_7 + HE1 CE1 NE2 ga_36 + -C NE2 CD2 ga_34 + -C NE2 CE1 ga_34 + CD2 NE2 CE1 ga_7 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + CG ND1 CD2 CB gi_1 + CG ND1 CE1 NE2 gi_1 + CG CD2 NE2 CE1 gi_1 + ND1 CG CD2 NE2 gi_1 + ND1 CG CE1 HD1 gi_1 + ND1 CE1 NE2 CD2 gi_1 + CD2 CG ND1 CE1 gi_1 + CD2 CG NE2 HD2 gi_1 + CE1 ND1 NE2 HE1 gi_1 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -CA -C NE2 CD2 gd_38 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB CG gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + CA CB CG ND1 gd_40 + +[ HIS2 ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH2 0.00000 1 + CG C 0.00000 2 + ND1 NR -0.05000 2 + HD1 H 0.31000 2 + CD2 C 0.00000 2 + HD2 HC 0.14000 2 + CE1 C 0.00000 2 + HE1 HC 0.14000 2 + NE2 NR -0.54000 2 + C C 0.450 3 + O O -0.450 3 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB CG gb_27 + CG ND1 gb_10 + CG CD2 gb_10 + ND1 HD1 gb_2 + ND1 CE1 gb_10 + CD2 HD2 gb_3 + CD2 NE2 gb_10 + CE1 HE1 gb_3 + CE1 NE2 gb_10 + C O gb_5 + C +N gb_10 + [ exclusions ] +; ai aj + CB HD1 + CB HD2 + CB CE1 + CB NE2 + CG HE1 + ND1 HD2 + HD1 CD2 + HD1 HE1 + HD1 NE2 + CD2 HE1 + HD2 CE1 + [ angles ] +; ai aj ak gromos type + -CA -C NE2 ga_2 + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB CG ga_15 + CB CG ND1 ga_37 + CB CG CD2 ga_37 + ND1 CG CD2 ga_7 + CG ND1 HD1 ga_36 + CG ND1 CE1 ga_7 + HD1 ND1 CE1 ga_36 + CG CD2 HD2 ga_36 + CG CD2 NE2 ga_7 + HD2 CD2 NE2 ga_36 + ND1 CE1 HE1 ga_36 + ND1 CE1 NE2 ga_7 + HE1 CE1 NE2 ga_36 + -C NE2 CD2 ga_34 + -C NE2 CE1 ga_34 + CD2 NE2 CE1 ga_7 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + CG ND1 CD2 CB gi_1 + CG ND1 CE1 NE2 gi_1 + CG CD2 NE2 CE1 gi_1 + ND1 CG CD2 NE2 gi_1 + ND1 CG CE1 HD1 gi_1 + ND1 CE1 NE2 CD2 gi_1 + CD2 CG ND1 CE1 gi_1 + CD2 CG NE2 HD2 gi_1 + CE1 ND1 NE2 HE1 gi_1 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -CA -C NE2 CD2 gd_38 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB CG gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + CA CB CG ND1 gd_40 + +[ HYP ] + [ atoms ] + N N 0.00000 0 + CA CH1 0.00000 1 + CB CH2r 0.00000 1 + CG CH1 0.26600 2 + OD1 OA -0.67400 2 + HD1 H 0.40800 2 + CD2 CH2r 0.00000 3 + C C 0.450 4 + O O -0.450 4 + [ bonds ] + N CA gb_21 + N CD2 gb_21 + CA CB gb_27 + CA C gb_27 + CB CG gb_27 + CG OD1 gb_18 + CG CD2 gb_27 + OD1 HD1 gb_1 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N CA ga_31 + -C N CD2 ga_31 + CA N CD2 ga_21 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB CG ga_13 + CB CG OD1 ga_13 + CB CG CD2 ga_13 + OD1 CG CD2 ga_13 + CG OD1 HD1 ga_12 + N CD2 CG ga_13 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA CD2 gi_1 + CA N C CB gi_2 + OD1 CB CD2 CG gi_2 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + CA N CD2 CG gd_39 + N CA CB CG gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + CA CB CG CD2 gd_34 + CB CG OD1 HD1 gd_23 + CB CG CD2 N gd_34 + +[ ILE ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH1 0.00000 2 + CG1 CH2 0.00000 2 + CG2 CH3 0.00000 2 + CD CH3 0.00000 2 + C C 0.450 3 + O O -0.450 3 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB CG1 gb_27 + CB CG2 gb_27 + CG1 CD gb_27 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB CG1 ga_15 + CA CB CG2 ga_15 + CG1 CB CG2 ga_15 + CB CG1 CD ga_15 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + CB CG1 CG2 CA gi_2 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB CG1 gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + CA CB CG1 CD gd_34 + +[ LEU ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH2 0.00000 1 + CG CH1 0.00000 2 + CD1 CH3 0.00000 2 + CD2 CH3 0.00000 2 + C C 0.450 3 + O O -0.450 3 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB CG gb_27 + CG CD1 gb_27 + CG CD2 gb_27 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB CG ga_15 + CB CG CD1 ga_15 + CB CG CD2 ga_15 + CD1 CG CD2 ga_15 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + CB CD1 CD2 CG gi_2 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB CG gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + CA CB CG CD1 gd_34 + +[ LYS ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH2 0.00000 1 + CG CH2 0.00000 2 + CD CH2 0.00000 2 + CE CH2 -0.24000 3 + NZ NT -0.64000 3 + HZ1 H 0.44000 3 + HZ2 H 0.44000 3 + C C 0.450 4 + O O -0.450 4 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB CG gb_27 + CG CD gb_27 + CD CE gb_27 + CE NZ gb_21 + NZ HZ1 gb_2 + NZ HZ2 gb_2 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB CG ga_15 + CB CG CD ga_15 + CG CD CE ga_15 + CD CE NZ ga_15 + CE NZ HZ1 ga_11 + CE NZ HZ2 ga_11 + HZ1 NZ HZ2 ga_10 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB CG gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + CA CB CG CD gd_34 + CB CG CD CE gd_34 + CG CD CE NZ gd_34 + CD CE NZ HZ1 gd_29 + +[ LYSH ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH2 0.00000 1 + CG CH2 0.00000 2 + CD CH2 0.00000 2 + CE CH2 0.12700 3 + NZ NL 0.12900 3 + HZ1 H 0.24800 3 + HZ2 H 0.24800 3 + HZ3 H 0.24800 3 + C C 0.450 4 + O O -0.450 4 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB CG gb_27 + CG CD gb_27 + CD CE gb_27 + CE NZ gb_21 + NZ HZ1 gb_2 + NZ HZ2 gb_2 + NZ HZ3 gb_2 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB CG ga_15 + CB CG CD ga_15 + CG CD CE ga_15 + CD CE NZ ga_15 + CE NZ HZ1 ga_11 + CE NZ HZ2 ga_11 + CE NZ HZ3 ga_11 + HZ1 NZ HZ2 ga_10 + HZ1 NZ HZ3 ga_10 + HZ2 NZ HZ3 ga_10 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB CG gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + CA CB CG CD gd_34 + CB CG CD CE gd_34 + CG CD CE NZ gd_34 + CD CE NZ HZ1 gd_29 + +[ MET ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH2 0.00000 1 + CG CH2 0.24100 2 + SD S -0.48200 2 + CE CH3 0.24100 2 + C C 0.450 3 + O O -0.450 3 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB CG gb_27 + CG SD gb_32 + SD CE gb_31 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB CG ga_15 + CB CG SD ga_16 + CG SD CE ga_4 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB CG gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + CA CB CG SD gd_34 + CB CG SD CE gd_26 + +[ PHE ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH2 0.00000 1 + CG C 0.00000 1 + CD1 C -0.14000 2 + HD1 HC 0.14000 2 + CD2 C -0.14000 3 + HD2 HC 0.14000 3 + CE1 C -0.14000 4 + HE1 HC 0.14000 4 + CE2 C -0.14000 5 + HE2 HC 0.14000 5 + CZ C -0.14000 6 + HZ HC 0.14000 6 + C C 0.450 7 + O O -0.450 7 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB CG gb_27 + CG CD1 gb_16 + CG CD2 gb_16 + CD1 HD1 gb_3 + CD1 CE1 gb_16 + CD2 HD2 gb_3 + CD2 CE2 gb_16 + CE1 HE1 gb_3 + CE1 CZ gb_16 + CE2 HE2 gb_3 + CE2 CZ gb_16 + CZ HZ gb_3 + C O gb_5 + C +N gb_10 + [ exclusions ] +; ai aj + CB HD1 + CB HD2 + CB CE1 + CB CE2 + CG HE1 + CG HE2 + CG CZ + CD1 HD2 + CD1 CE2 + CD1 HZ + HD1 CD2 + HD1 HE1 + HD1 CZ + CD2 CE1 + CD2 HZ + HD2 HE2 + HD2 CZ + CE1 HE2 + HE1 CE2 + HE1 HZ + HE2 HZ + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB CG ga_15 + CB CG CD1 ga_27 + CB CG CD2 ga_27 + CD1 CG CD2 ga_27 + CG CD1 HD1 ga_25 + CG CD1 CE1 ga_27 + HD1 CD1 CE1 ga_25 + CG CD2 HD2 ga_25 + CG CD2 CE2 ga_27 + HD2 CD2 CE2 ga_25 + CD1 CE1 HE1 ga_25 + CD1 CE1 CZ ga_27 + HE1 CE1 CZ ga_25 + CD2 CE2 HE2 ga_25 + CD2 CE2 CZ ga_27 + HE2 CE2 CZ ga_25 + CE1 CZ CE2 ga_27 + CE1 CZ HZ ga_25 + CE2 CZ HZ ga_25 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + CG CD1 CD2 CB gi_1 + CG CD1 CE1 CZ gi_1 + CG CD2 CE2 CZ gi_1 + CD1 CG CD2 CE2 gi_1 + CD1 CG CE1 HD1 gi_1 + CD1 CE1 CZ CE2 gi_1 + CD2 CG CD1 CE1 gi_1 + CD2 CG CE2 HD2 gi_1 + CD2 CE2 CZ CE1 gi_1 + HE1 CD1 CZ CE1 gi_1 + HE2 CD2 CZ CE2 gi_1 + CZ CE1 CE2 HZ gi_1 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB CG gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + CA CB CG CD1 gd_40 + +[ PRO ] + [ atoms ] + N N 0.00000 0 + CA CH1 0.00000 1 + CB CH2r 0.00000 1 + CG CH2r 0.00000 2 + CD CH2r 0.00000 2 + C C 0.450 3 + O O -0.450 3 + [ bonds ] + N CA gb_21 + N CD gb_21 + CA CB gb_27 + CA C gb_27 + CB CG gb_27 + CG CD gb_27 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N CA ga_31 + -C N CD ga_31 + CA N CD ga_21 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB CG ga_13 + CB CG CD ga_13 + N CD CG ga_13 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA CD gi_1 + CA N C CB gi_2 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + CA N CD CG gd_39 + N CA CB CG gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + CA CB CG CD gd_34 + CB CG CD N gd_34 + +[ SER ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH2 0.26600 2 + OG OA -0.67400 2 + HG H 0.40800 2 + C C 0.450 3 + O O -0.450 3 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB OG gb_18 + OG HG gb_1 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB OG ga_13 + CB OG HG ga_12 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB OG gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + CA CB OG HG gd_23 + +[ THR ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH1 0.26600 2 + OG1 OA -0.67400 2 + HG1 H 0.40800 2 + CG2 CH3 0.00000 3 + C C 0.450 4 + O O -0.450 4 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB OG1 gb_18 + CB CG2 gb_27 + OG1 HG1 gb_1 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB OG1 ga_13 + CA CB CG2 ga_15 + OG1 CB CG2 ga_15 + CB OG1 HG1 ga_12 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + CB OG1 CG2 CA gi_2 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB OG1 gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + CA CB OG1 HG1 gd_23 + +[ TRP ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH2 0.00000 1 + CG C -0.21000 2 + CD1 C -0.14000 2 + HD1 HC 0.14000 2 + CD2 C 0.00000 2 + NE1 NR -0.10000 2 + HE1 H 0.31000 2 + CE2 C 0.00000 2 + CE3 C -0.14000 3 + HE3 HC 0.14000 3 + CZ2 C -0.14000 4 + HZ2 HC 0.14000 4 + CZ3 C -0.14000 5 + HZ3 HC 0.14000 5 + CH2 C -0.14000 6 + HH2 HC 0.14000 6 + C C 0.450 7 + O O -0.450 7 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB CG gb_27 + CG CD1 gb_10 + CG CD2 gb_16 + CD1 HD1 gb_3 + CD1 NE1 gb_10 + CD2 CE2 gb_16 + CD2 CE3 gb_16 + NE1 HE1 gb_2 + NE1 CE2 gb_10 + CE2 CZ2 gb_16 + CE3 HE3 gb_3 + CE3 CZ3 gb_16 + CZ2 HZ2 gb_3 + CZ2 CH2 gb_16 + CZ3 HZ3 gb_3 + CZ3 CH2 gb_16 + CH2 HH2 gb_3 + C O gb_5 + C +N gb_10 + [ exclusions ] +; ai aj + CB HD1 + CB NE1 + CB CE2 + CB CE3 + CG HE1 + CG HE3 + CG CZ2 + CG CZ3 + CD1 CE3 + CD1 CZ2 + HD1 CD2 + HD1 HE1 + HD1 CE2 + CD2 HE1 + CD2 HZ2 + CD2 HZ3 + CD2 CH2 + NE1 CE3 + NE1 HZ2 + NE1 CH2 + HE1 CZ2 + CE2 HE3 + CE2 CZ3 + CE2 HH2 + CE3 CZ2 + CE3 HH2 + HE3 HZ3 + HE3 CH2 + CZ2 HZ3 + HZ2 CZ3 + HZ2 HH2 + HZ3 HH2 + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB CG ga_15 + CB CG CD1 ga_37 + CB CG CD2 ga_37 + CD1 CG CD2 ga_7 + CG CD1 HD1 ga_36 + CG CD1 NE1 ga_7 + HD1 CD1 NE1 ga_36 + CG CD2 CE2 ga_7 + CG CD2 CE3 ga_39 + CE2 CD2 CE3 ga_27 + CD1 NE1 HE1 ga_36 + CD1 NE1 CE2 ga_7 + HE1 NE1 CE2 ga_36 + CD2 CE2 NE1 ga_7 + CD2 CE2 CZ2 ga_27 + NE1 CE2 CZ2 ga_39 + CD2 CE3 HE3 ga_25 + CD2 CE3 CZ3 ga_27 + HE3 CE3 CZ3 ga_25 + CE2 CZ2 HZ2 ga_25 + CE2 CZ2 CH2 ga_27 + HZ2 CZ2 CH2 ga_25 + CE3 CZ3 HZ3 ga_25 + CE3 CZ3 CH2 ga_27 + HZ3 CZ3 CH2 ga_25 + CZ2 CH2 CZ3 ga_27 + CZ2 CH2 HH2 ga_25 + CZ3 CH2 HH2 ga_25 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + CG CD1 CD2 CB gi_1 + CG CD1 NE1 CE2 gi_1 + CG CD2 CE2 NE1 gi_1 + CD1 CG CD2 CE2 gi_1 + CD1 CG NE1 HD1 gi_1 + CD1 NE1 CE2 CD2 gi_1 + CD2 CG CD1 NE1 gi_1 + CD2 CE2 CE3 CG gi_1 + CD2 CE2 CZ2 CH2 gi_1 + CD2 CE3 CZ3 CH2 gi_1 + NE1 CD1 CE2 HE1 gi_1 + CE2 CD2 CE3 CZ3 gi_1 + CE2 CD2 CZ2 NE1 gi_1 + CE2 CZ2 CH2 CZ3 gi_1 + CE3 CD2 CE2 CZ2 gi_1 + CE3 CD2 CZ3 HE3 gi_1 + CE3 CZ3 CH2 CZ2 gi_1 + CZ2 CE2 CH2 HZ2 gi_1 + CZ3 CE3 CH2 HZ3 gi_1 + CH2 CZ2 CZ3 HH2 gi_1 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB CG gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + CA CB CG CD2 gd_40 + +[ TYR ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH2 0.00000 1 + CG C 0.00000 1 + CD1 C -0.14000 2 + HD1 HC 0.14000 2 + CD2 C -0.14000 3 + HD2 HC 0.14000 3 + CE1 C -0.14000 4 + HE1 HC 0.14000 4 + CE2 C -0.14000 5 + HE2 HC 0.14000 5 + CZ C 0.20300 6 + OH OA -0.61100 6 + HH H 0.40800 6 + C C 0.450 7 + O O -0.450 7 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB CG gb_27 + CG CD1 gb_16 + CG CD2 gb_16 + CD1 HD1 gb_3 + CD1 CE1 gb_16 + CD2 HD2 gb_3 + CD2 CE2 gb_16 + CE1 HE1 gb_3 + CE1 CZ gb_16 + CE2 HE2 gb_3 + CE2 CZ gb_16 + CZ OH gb_13 + OH HH gb_1 + C O gb_5 + C +N gb_10 + [ exclusions ] +; ai aj + CB HD1 + CB HD2 + CB CE1 + CB CE2 + CG HE1 + CG HE2 + CG CZ + CD1 HD2 + CD1 CE2 + CD1 OH + HD1 CD2 + HD1 HE1 + HD1 CZ + CD2 CE1 + CD2 OH + HD2 HE2 + HD2 CZ + CE1 HE2 + HE1 CE2 + HE1 OH + HE2 OH + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB CG ga_15 + CB CG CD1 ga_27 + CB CG CD2 ga_27 + CD1 CG CD2 ga_27 + CG CD1 HD1 ga_25 + CG CD1 CE1 ga_27 + HD1 CD1 CE1 ga_25 + CG CD2 HD2 ga_25 + CG CD2 CE2 ga_27 + HD2 CD2 CE2 ga_25 + CD1 CE1 HE1 ga_25 + CD1 CE1 CZ ga_27 + HE1 CE1 CZ ga_25 + CD2 CE2 HE2 ga_25 + CD2 CE2 CZ ga_27 + HE2 CE2 CZ ga_25 + CE1 CZ CE2 ga_27 + CE1 CZ OH ga_27 + CE2 CZ OH ga_27 + CZ OH HH ga_12 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + CG CD1 CD2 CB gi_1 + CG CD1 CE1 CZ gi_1 + CG CD2 CE2 CZ gi_1 + CD1 CG CD2 CE2 gi_1 + CD1 CG CE1 HD1 gi_1 + CD1 CE1 CZ CE2 gi_1 + CD2 CG CD1 CE1 gi_1 + CD2 CG CE2 HD2 gi_1 + CD2 CE2 CZ CE1 gi_1 + HE1 CD1 CZ CE1 gi_1 + HE2 CD2 CZ CE2 gi_1 + CZ CE1 CE2 OH gi_1 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB CG gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + CA CB CG CD1 gd_40 + CE1 CZ OH HH gd_11 + +[ VAL ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH1 0.00000 1 + CG1 CH3 0.00000 1 + CG2 CH3 0.00000 1 + C C 0.450 2 + O O -0.450 2 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB CG1 gb_27 + CB CG2 gb_27 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB CG1 ga_15 + CA CB CG2 ga_15 + CG1 CB CG2 ga_15 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + CA CG1 CG2 CB gi_2 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB CG1 gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + +[ DALA ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH3 0.00000 1 + C C 0.450 2 + O O -0.450 2 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CB N C CA gi_2 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA C +N gd_45 + N CA C +N gd_42 + +[ ABU ] + [ atoms ] + N N -0.31000 0 + H H 0.31000 0 + CA CH1 0.00000 1 + CB CH2 0.00000 1 + CG CH3 0.00000 1 + C C 0.450 2 + O O -0.450 2 + [ bonds ] + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB CG gb_27 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N H ga_32 + -C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB CG ga_15 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA H gi_1 + CA N C CB gi_2 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB CG gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + +[ MEBMT ] + [ atoms ] + N N 0.00000 0 + CN CH3 0.00000 0 + CA CH1 0.00000 1 + CB CH1 0.26600 2 + OG1 OA -0.67400 2 + HG1 H 0.40800 2 + CG2 CH1 0.00000 3 + CD1 CH3 0.00000 3 + CD2 CH2 0.00000 3 + CE CR1 0.00000 4 + CZ CR1 0.00000 4 + CH CH3 0.00000 4 + C C 0.450 5 + O O -0.450 5 + [ bonds ] + N CN gb_21 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB OG1 gb_18 + CB CG2 gb_27 + OG1 HG1 gb_1 + CG2 CD1 gb_27 + CG2 CD2 gb_27 + CD2 CE gb_27 + CE CZ gb_10 + CZ CH gb_27 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N CN ga_22 + -C N CA ga_31 + CN N CA ga_30 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB OG1 ga_13 + CA CB CG2 ga_15 + OG1 CB CG2 ga_15 + CB OG1 HG1 ga_12 + CB CG2 CD1 ga_15 + CB CG2 CD2 ga_15 + CD1 CG2 CD2 ga_15 + CG2 CD2 CE ga_15 + CD2 CE CZ ga_27 + CE CZ CH ga_27 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA CN gi_1 + CA N C CB gi_2 + CB OG1 CG2 CA gi_2 + CG2 CD1 CD2 CB gi_2 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB CG2 gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + CA CB OG1 HG1 gd_23 + CA CB CG2 CD2 gd_34 + CB CG2 CD2 CE gd_34 + CG2 CD2 CE CZ gd_40 + CD2 CE CZ CH gd_14 + +[ MELEU ] + [ atoms ] + N N 0.00000 0 + CN CH3 0.00000 0 + CA CH1 0.00000 1 + CB CH2 0.00000 1 + CG CH1 0.00000 2 + CD1 CH3 0.00000 2 + CD2 CH3 0.00000 2 + C C 0.450 3 + O O -0.450 3 + [ bonds ] + N CN gb_21 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB CG gb_27 + CG CD1 gb_27 + CG CD2 gb_27 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N CN ga_22 + -C N CA ga_31 + CN N CA ga_30 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB CG ga_15 + CB CG CD1 ga_15 + CB CG CD2 ga_15 + CD1 CG CD2 ga_15 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA CN gi_1 + CA N C CB gi_2 + CB CD1 CD2 CG gi_2 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB CG gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + CA CB CG CD1 gd_34 + +[ MEVAL ] + [ atoms ] + N N 0.00000 0 + CN CH3 0.00000 0 + CA CH1 0.00000 1 + CB CH1 0.00000 1 + CG1 CH3 0.00000 1 + CG2 CH3 0.00000 1 + C C 0.450 2 + O O -0.450 2 + [ bonds ] + N CN gb_21 + N CA gb_21 + CA CB gb_27 + CA C gb_27 + CB CG1 gb_27 + CB CG2 gb_27 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N CN ga_22 + -C N CA ga_31 + CN N CA ga_30 + N CA CB ga_13 + N CA C ga_13 + CB CA C ga_13 + CA CB CG1 ga_15 + CA CB CG2 ga_15 + CG1 CB CG2 ga_15 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA CN gi_1 + CA N C CB gi_2 + CA CG1 CG2 CB gi_2 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA CB CG1 gd_34 + N CA C +N gd_45 + N CA C +N gd_42 + +[ SAR ] + [ atoms ] + N N 0.00000 0 + CN CH3 0.00000 0 + CA CH2 0.00000 1 + C C 0.450 2 + O O -0.450 2 + [ bonds ] + N CN gb_21 + N CA gb_21 + CA C gb_27 + C O gb_5 + C +N gb_10 + [ angles ] +; ai aj ak gromos type + -C N CN ga_22 + -C N CA ga_31 + CN N CA ga_30 + N CA C ga_13 + CA C O ga_30 + CA C +N ga_19 + O C +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N -C CA CN gi_1 + C CA +N O gi_1 + [ dihedrals ] +; ai aj ak al gromos type + -CA -C N CA gd_14 + -C N CA C gd_44 + -C N CA C gd_43 + N CA C +N gd_45 + N CA C +N gd_42 + +[ DADE ] + [ atoms ] + P P 0.99000 0 + O1P OM -0.63500 0 + O2P OM -0.63500 0 + O5* OA -0.36000 0 + C5* CH2 0.00000 1 + C4* CH1 0.16000 2 + O4* OA -0.36000 2 + C1* CH1 0.20000 2 + N9 NR -0.20000 3 + C4 C 0.20000 3 + N3 NR -0.54000 4 + C2 C 0.44000 4 + H2 HC 0.10000 4 + N1 NR -0.54000 5 + C6 C 0.54000 5 + N6 NT -0.83000 6 + H61 H 0.41500 6 + H62 H 0.41500 6 + C5 C 0.00000 7 + N7 NR -0.54000 7 + C8 C 0.44000 7 + H8 HC 0.10000 7 + C2* CH2r 0.00000 8 + C3* CH1 0.000 8 + O3* OA -0.360 9 + [ bonds ] + P O1P gb_24 + P O2P gb_24 + P O5* gb_28 + O5* C5* gb_20 + C5* C4* gb_26 + C4* O4* gb_20 + C4* C3* gb_26 + O4* C1* gb_20 + C1* N9 gb_22 + C1* C2* gb_26 + N9 C4 gb_10 + N9 C8 gb_10 + C4 N3 gb_12 + C4 C5 gb_16 + N3 C2 gb_7 + C2 H2 gb_3 + C2 N1 gb_7 + N1 C6 gb_12 + C6 N6 gb_9 + C6 C5 gb_16 + N6 H61 gb_2 + N6 H62 gb_2 + C5 N7 gb_10 + N7 C8 gb_10 + C8 H8 gb_3 + C2* C3* gb_26 + C3* O3* gb_20 + O3* +P gb_28 + [ exclusions ] +; ai aj + C1* N3 + C1* C5 + C1* N7 + C1* H8 + N9 C2 + N9 C6 + C4 H2 + C4 N1 + C4 N6 + C4 H8 + N3 C6 + N3 N7 + N3 C8 + C2 N6 + C2 C5 + H2 C6 + N1 N7 + C6 C8 + N6 N7 + H61 N7 + H62 N7 + C5 H8 + [ angles ] +; ai aj ak gromos type + -O3* P O1P ga_14 + -O3* P O2P ga_14 + -O3* P O5* ga_5 + O1P P O2P ga_29 + O1P P O5* ga_14 + O2P P O5* ga_14 + P O5* C5* ga_26 + O5* C5* C4* ga_9 + C5* C4* O4* ga_9 + C5* C4* C3* ga_8 + O4* C4* C3* ga_9 + C4* O4* C1* ga_10 + O4* C1* N9 ga_9 + O4* C1* C2* ga_9 + N9 C1* C2* ga_9 + C1* N9 C4 ga_37 + C1* N9 C8 ga_37 + C4 N9 C8 ga_7 + N9 C4 N3 ga_39 + N9 C4 C5 ga_7 + N3 C4 C5 ga_27 + C4 N3 C2 ga_27 + N3 C2 H2 ga_25 + N3 C2 N1 ga_27 + H2 C2 N1 ga_25 + C2 N1 C6 ga_27 + N1 C6 N6 ga_27 + N1 C6 C5 ga_27 + N6 C6 C5 ga_27 + C6 N6 H61 ga_23 + C6 N6 H62 ga_23 + H61 N6 H62 ga_24 + C4 C5 C6 ga_27 + C4 C5 N7 ga_7 + C6 C5 N7 ga_39 + C5 N7 C8 ga_7 + N9 C8 N7 ga_7 + N9 C8 H8 ga_36 + N7 C8 H8 ga_36 + C1* C2* C3* ga_8 + C4* C3* C2* ga_8 + C4* C3* O3* ga_9 + C2* C3* O3* ga_9 + C3* O3* +P ga_26 + [ impropers ] +; ai aj ak al gromos type + C1* C4 C8 N9 gi_1 + N9 C4 C5 N7 gi_1 + C4 N9 N3 C5 gi_1 + C4 N9 C8 N7 gi_1 + C4 N3 C2 N1 gi_1 + C4 C5 N7 C8 gi_1 + N3 C4 C5 C6 gi_1 + N3 C2 N1 C6 gi_1 + C2 N3 H2 N1 gi_1 + C2 N1 C6 C5 gi_1 + N1 C6 C5 C4 gi_1 + N6 N1 C5 C6 gi_1 + N6 H61 H62 C6 gi_1 + C5 C4 N3 C2 gi_1 + C5 C6 N7 C4 gi_1 + C5 N7 C8 N9 gi_1 + C8 N9 C4 C5 gi_1 + C8 N9 N7 H8 gi_1 + C2* O4* N9 C1* gi_2 + C3* C5* O4* C4* gi_2 + C3* C2* O3* C4* gi_2 + [ dihedrals ] +; ai aj ak al gromos type + -C3* -O3* P O5* gd_20 + -C3* -O3* P O5* gd_27 + -O3* P O5* C5* gd_20 + -O3* P O5* C5* gd_27 + P O5* C5* C4* gd_7 + O5* C5* C4* O4* gd_8 + O5* C5* C4* O4* gd_25 + O5* C5* C4* C3* gd_17 + O5* C5* C4* C3* gd_34 + C3* C4* O4* C1* gd_29 + C5* C4* C3* C2* gd_34 + C5* C4* C3* O3* gd_17 + O4* C4* C3* C2* gd_17 + O4* C4* C3* O3* gd_18 + C4* O4* C1* C2* gd_29 + O4* C1* N9 C4 gd_16 + O4* C1* C2* C3* gd_17 + O4* C1* C2* C3* gd_34 + C5 C6 N6 H61 gd_14 + C1* C2* C3* C4* gd_34 + C1* C2* C3* O3* gd_17 + C4* C3* O3* +P gd_29 + +[ DGUA ] + [ atoms ] + P P 0.99000 0 + O1P OM -0.63500 0 + O2P OM -0.63500 0 + O5* OA -0.36000 0 + C5* CH2 0.00000 1 + C4* CH1 0.16000 2 + O4* OA -0.36000 2 + C1* CH1 0.20000 2 + N9 NR -0.20000 3 + C4 C 0.20000 3 + N3 NR -0.54000 4 + C2 C 0.54000 4 + N2 NT -0.83000 5 + H21 H 0.41500 5 + H22 H 0.41500 5 + N1 NR -0.31000 6 + H1 H 0.31000 6 + C6 C 0.45000 7 + O6 O -0.45000 7 + C5 C 0.00000 8 + N7 NR -0.54000 8 + C8 C 0.44000 8 + H8 HC 0.10000 8 + C2* CH2r 0.00000 9 + C3* CH1 0.000 9 + O3* OA -0.360 10 + [ bonds ] + P O1P gb_24 + P O2P gb_24 + P O5* gb_28 + O5* C5* gb_20 + C5* C4* gb_26 + C4* O4* gb_20 + C4* C3* gb_26 + O4* C1* gb_20 + C1* N9 gb_22 + C1* C2* gb_26 + N9 C4 gb_10 + N9 C8 gb_10 + C4 N3 gb_12 + C4 C5 gb_16 + N3 C2 gb_12 + C2 N2 gb_9 + C2 N1 gb_17 + N2 H21 gb_2 + N2 H22 gb_2 + N1 H1 gb_2 + N1 C6 gb_17 + C6 O6 gb_5 + C6 C5 gb_16 + C5 N7 gb_10 + N7 C8 gb_10 + C8 H8 gb_3 + C2* C3* gb_26 + C3* O3* gb_20 + O3* +P gb_28 + [ exclusions ] +; ai aj + C1* N3 + C1* C5 + C1* N7 + C1* H8 + N9 C2 + N9 C6 + C4 N2 + C4 N1 + C4 O6 + C4 H8 + N3 H1 + N3 C6 + N3 N7 + N3 C8 + C2 O6 + C2 C5 + N2 H1 + N2 C6 + N1 N7 + H1 O6 + H1 C5 + C6 C8 + O6 N7 + C5 H8 + [ angles ] +; ai aj ak gromos type + -O3* P O1P ga_14 + -O3* P O2P ga_14 + -O3* P O5* ga_5 + O1P P O2P ga_29 + O1P P O5* ga_14 + O2P P O5* ga_14 + P O5* C5* ga_26 + O5* C5* C4* ga_9 + C5* C4* O4* ga_9 + C5* C4* C3* ga_8 + O4* C4* C3* ga_9 + C4* O4* C1* ga_10 + O4* C1* N9 ga_9 + O4* C1* C2* ga_9 + N9 C1* C2* ga_9 + C1* N9 C4 ga_37 + C1* N9 C8 ga_37 + C4 N9 C8 ga_7 + N9 C4 N3 ga_39 + N9 C4 C5 ga_7 + N3 C4 C5 ga_27 + C4 N3 C2 ga_27 + N3 C2 N2 ga_27 + N3 C2 N1 ga_27 + N2 C2 N1 ga_27 + C2 N2 H21 ga_23 + C2 N2 H22 ga_23 + H21 N2 H22 ga_24 + C2 N1 H1 ga_25 + C2 N1 C6 ga_27 + H1 N1 C6 ga_25 + N1 C6 O6 ga_27 + N1 C6 C5 ga_27 + O6 C6 C5 ga_27 + C4 C5 C6 ga_27 + C4 C5 N7 ga_7 + C6 C5 N7 ga_39 + C5 N7 C8 ga_7 + N9 C8 N7 ga_7 + N9 C8 H8 ga_36 + N7 C8 H8 ga_36 + C1* C2* C3* ga_8 + C4* C3* C2* ga_8 + C4* C3* O3* ga_9 + C2* C3* O3* ga_9 + C3* O3* +P ga_26 + [ impropers ] +; ai aj ak al gromos type + C1* C4 C8 N9 gi_1 + N9 C4 C5 N7 gi_1 + C4 N9 N3 C5 gi_1 + C4 N9 C8 N7 gi_1 + C4 N3 C2 N1 gi_1 + C4 C5 N7 C8 gi_1 + N3 C4 C5 C6 gi_1 + N3 C2 N1 C6 gi_1 + C2 N1 C6 C5 gi_1 + N2 N3 N1 C2 gi_1 + N2 H21 H22 C2 gi_1 + N1 C6 C5 C4 gi_1 + H1 C2 C6 N1 gi_1 + O6 N1 C5 C6 gi_1 + C5 C4 N3 C2 gi_1 + C5 C6 N7 C4 gi_1 + C5 N7 C8 N9 gi_1 + C8 N9 C4 C5 gi_1 + C8 N9 N7 H8 gi_1 + C2* O4* N9 C1* gi_2 + C3* C5* O4* C4* gi_2 + C3* C2* O3* C4* gi_2 + [ dihedrals ] +; ai aj ak al gromos type + -C3* -O3* P O5* gd_20 + -C3* -O3* P O5* gd_27 + -O3* P O5* C5* gd_20 + -O3* P O5* C5* gd_27 + P O5* C5* C4* gd_7 + O5* C5* C4* O4* gd_8 + O5* C5* C4* O4* gd_25 + O5* C5* C4* C3* gd_17 + O5* C5* C4* C3* gd_34 + C3* C4* O4* C1* gd_29 + C5* C4* C3* C2* gd_34 + C5* C4* C3* O3* gd_17 + O4* C4* C3* C2* gd_17 + O4* C4* C3* O3* gd_18 + C4* O4* C1* C2* gd_29 + O4* C1* N9 C4 gd_16 + O4* C1* C2* C3* gd_17 + O4* C1* C2* C3* gd_34 + N3 C2 N2 H21 gd_14 + C1* C2* C3* C4* gd_34 + C1* C2* C3* O3* gd_17 + C4* C3* O3* +P gd_29 + +[ DCYT ] + [ atoms ] + P P 0.99000 0 + O1P OM -0.63500 0 + O2P OM -0.63500 0 + O5* OA -0.36000 0 + C5* CH2 0.00000 1 + C4* CH1 0.16000 2 + O4* OA -0.36000 2 + C1* CH1 0.20000 2 + N1 NR -0.20000 3 + C6 C 0.10000 3 + H6 HC 0.10000 3 + C2 C 0.45000 4 + O2 O -0.45000 4 + N3 NR -0.54000 5 + C4 C 0.54000 5 + N4 NT -0.83000 6 + H41 H 0.41500 6 + H42 H 0.41500 6 + C5 C -0.10000 7 + H5 HC 0.10000 7 + C2* CH2r 0.00000 8 + C3* CH1 0.000 8 + O3* OA -0.360 9 + [ bonds ] + P O1P gb_24 + P O2P gb_24 + P O5* gb_28 + O5* C5* gb_20 + C5* C4* gb_26 + C4* O4* gb_20 + C4* C3* gb_26 + O4* C1* gb_20 + C1* N1 gb_23 + C1* C2* gb_26 + N1 C6 gb_17 + N1 C2 gb_17 + C6 H6 gb_3 + C6 C5 gb_16 + C2 O2 gb_5 + C2 N3 gb_12 + N3 C4 gb_12 + C4 N4 gb_9 + C4 C5 gb_16 + N4 H41 gb_2 + N4 H42 gb_2 + C5 H5 gb_3 + C2* C3* gb_26 + C3* O3* gb_20 + O3* +P gb_28 + [ exclusions ] +; ai aj + C1* H6 + C1* O2 + C1* N3 + C1* C5 + N1 C4 + N1 H5 + C6 O2 + C6 N3 + C6 N4 + H6 C2 + H6 C4 + H6 H5 + C2 N4 + C2 C5 + O2 C4 + N3 H5 + N4 H5 + [ angles ] +; ai aj ak gromos type + -O3* P O1P ga_14 + -O3* P O2P ga_14 + -O3* P O5* ga_5 + O1P P O2P ga_29 + O1P P O5* ga_14 + O2P P O5* ga_14 + P O5* C5* ga_26 + O5* C5* C4* ga_9 + C5* C4* O4* ga_9 + C5* C4* C3* ga_8 + O4* C4* C3* ga_9 + C4* O4* C1* ga_10 + O4* C1* N1 ga_9 + O4* C1* C2* ga_9 + N1 C1* C2* ga_8 + C1* N1 C6 ga_27 + C1* N1 C2 ga_27 + C6 N1 C2 ga_27 + N1 C6 H6 ga_25 + N1 C6 C5 ga_27 + H6 C6 C5 ga_25 + N1 C2 O2 ga_27 + N1 C2 N3 ga_27 + O2 C2 N3 ga_27 + C2 N3 C4 ga_27 + N3 C4 N4 ga_27 + N3 C4 C5 ga_27 + N4 C4 C5 ga_27 + C4 N4 H41 ga_23 + C4 N4 H42 ga_23 + H41 N4 H42 ga_24 + C6 C5 C4 ga_27 + C6 C5 H5 ga_25 + C4 C5 H5 ga_25 + C1* C2* C3* ga_8 + C4* C3* C2* ga_8 + C4* C3* O3* ga_9 + C2* C3* O3* ga_9 + C3* O3* +P ga_26 + [ impropers ] +; ai aj ak al gromos type + N1 C6 C2 C1* gi_1 + N1 C6 C5 C4 gi_1 + N1 C2 N3 C4 gi_1 + C6 N1 C2 N3 gi_1 + C6 N1 C5 H6 gi_1 + C2 N1 C6 C5 gi_1 + C2 N3 C4 C5 gi_1 + O2 N1 N3 C2 gi_1 + N3 C4 C5 C6 gi_1 + N4 N3 C5 C4 gi_1 + N4 H41 H42 C4 gi_1 + C5 C6 C4 H5 gi_1 + C2* O4* N1 C1* gi_2 + C3* C5* O4* C4* gi_2 + C3* C2* O3* C4* gi_2 + [ dihedrals ] +; ai aj ak al gromos type + -C3* -O3* P O5* gd_20 + -C3* -O3* P O5* gd_27 + -O3* P O5* C5* gd_20 + -O3* P O5* C5* gd_27 + P O5* C5* C4* gd_7 + O5* C5* C4* O4* gd_8 + O5* C5* C4* O4* gd_25 + O5* C5* C4* C3* gd_17 + O5* C5* C4* C3* gd_34 + C3* C4* O4* C1* gd_29 + C5* C4* C3* C2* gd_34 + C5* C4* C3* O3* gd_17 + O4* C4* C3* C2* gd_17 + O4* C4* C3* O3* gd_18 + C4* O4* C1* C2* gd_29 + O4* C1* N1 C2 gd_16 + O4* C1* C2* C3* gd_17 + O4* C1* C2* C3* gd_34 + N3 C4 N4 H41 gd_14 + C1* C2* C3* C4* gd_34 + C1* C2* C3* O3* gd_17 + C4* C3* O3* +P gd_29 + +[ DTHY ] + [ atoms ] + P P 0.99000 0 + O1P OM -0.63500 0 + O2P OM -0.63500 0 + O5* OA -0.36000 0 + C5* CH2 0.00000 1 + C4* CH1 0.16000 2 + O4* OA -0.36000 2 + C1* CH1 0.20000 2 + N1 NR -0.20000 3 + C6 C 0.10000 3 + H6 HC 0.10000 3 + C2 C 0.45000 4 + O2 O -0.45000 4 + N3 NR -0.31000 5 + H3 H 0.31000 5 + C4 C 0.45000 6 + O4 O -0.45000 6 + C5 C 0.00000 7 + C5M CH3 0.00000 7 + C2* CH2r 0.00000 8 + C3* CH1 0.000 8 + O3* OA -0.360 9 + [ bonds ] + P O1P gb_24 + P O2P gb_24 + P O5* gb_28 + O5* C5* gb_20 + C5* C4* gb_26 + C4* O4* gb_20 + C4* C3* gb_26 + O4* C1* gb_20 + C1* N1 gb_23 + C1* C2* gb_26 + N1 C6 gb_17 + N1 C2 gb_17 + C6 H6 gb_3 + C6 C5 gb_16 + C2 O2 gb_5 + C2 N3 gb_17 + N3 H3 gb_2 + N3 C4 gb_17 + C4 O4 gb_5 + C4 C5 gb_16 + C5 C5M gb_27 + C2* C3* gb_26 + C3* O3* gb_20 + O3* +P gb_28 + [ exclusions ] +; ai aj + C1* H6 + C1* O2 + C1* N3 + C1* C5 + N1 H3 + N1 C4 + N1 C5M + C6 O2 + C6 N3 + C6 O4 + H6 C2 + H6 C4 + H6 C5M + C2 O4 + C2 C5 + O2 H3 + O2 C4 + N3 C5M + H3 O4 + H3 C5 + O4 C5M + [ angles ] +; ai aj ak gromos type + -O3* P O1P ga_14 + -O3* P O2P ga_14 + -O3* P O5* ga_5 + O1P P O2P ga_29 + O1P P O5* ga_14 + O2P P O5* ga_14 + P O5* C5* ga_26 + O5* C5* C4* ga_9 + C5* C4* O4* ga_9 + C5* C4* C3* ga_8 + O4* C4* C3* ga_9 + C4* O4* C1* ga_10 + O4* C1* N1 ga_9 + O4* C1* C2* ga_9 + N1 C1* C2* ga_8 + C1* N1 C6 ga_27 + C1* N1 C2 ga_27 + C6 N1 C2 ga_27 + N1 C6 H6 ga_25 + N1 C6 C5 ga_27 + H6 C6 C5 ga_25 + N1 C2 O2 ga_27 + N1 C2 N3 ga_27 + O2 C2 N3 ga_27 + C2 N3 H3 ga_25 + C2 N3 C4 ga_27 + H3 N3 C4 ga_25 + N3 C4 O4 ga_27 + N3 C4 C5 ga_27 + O4 C4 C5 ga_27 + C6 C5 C4 ga_27 + C6 C5 C5M ga_27 + C4 C5 C5M ga_27 + C1* C2* C3* ga_8 + C4* C3* C2* ga_8 + C4* C3* O3* ga_9 + C2* C3* O3* ga_9 + C3* O3* +P ga_26 + [ impropers ] +; ai aj ak al gromos type + N1 C6 C2 C1* gi_1 + N1 C6 C5 C4 gi_1 + N1 C2 N3 C4 gi_1 + C6 N1 C2 N3 gi_1 + C6 N1 C5 H6 gi_1 + C2 N1 C6 C5 gi_1 + C2 N3 C4 C5 gi_1 + O2 N1 N3 C2 gi_1 + N3 C4 C5 C6 gi_1 + H3 C2 C4 N3 gi_1 + O4 N3 C5 C4 gi_1 + C5 C6 C4 C5M gi_1 + C2* O4* N1 C1* gi_2 + C3* C5* O4* C4* gi_2 + C3* C2* O3* C4* gi_2 + [ dihedrals ] +; ai aj ak al gromos type + -C3* -O3* P O5* gd_20 + -C3* -O3* P O5* gd_27 + -O3* P O5* C5* gd_20 + -O3* P O5* C5* gd_27 + P O5* C5* C4* gd_7 + O5* C5* C4* O4* gd_8 + O5* C5* C4* O4* gd_25 + O5* C5* C4* C3* gd_17 + O5* C5* C4* C3* gd_34 + C3* C4* O4* C1* gd_29 + C5* C4* C3* C2* gd_34 + C5* C4* C3* O3* gd_17 + O4* C4* C3* C2* gd_17 + O4* C4* C3* O3* gd_18 + C4* O4* C1* C2* gd_29 + O4* C1* N1 C2 gd_16 + O4* C1* C2* C3* gd_17 + O4* C1* C2* C3* gd_34 + C1* C2* C3* C4* gd_34 + C1* C2* C3* O3* gd_17 + C4* C3* O3* +P gd_29 + +[ ADE ] + [ atoms ] + P P 0.99000 0 + O1P OM -0.63500 0 + O2P OM -0.63500 0 + O5* OA -0.36000 0 + C5* CH2 0.00000 1 + C4* CH1 0.16000 2 + O4* OA -0.36000 2 + C1* CH1 0.20000 2 + N9 NR -0.20000 3 + C4 C 0.20000 3 + N3 NR -0.54000 4 + C2 C 0.44000 4 + H2 HC 0.10000 4 + N1 NR -0.54000 5 + C6 C 0.54000 5 + N6 NT -0.83000 6 + H61 H 0.41500 6 + H62 H 0.41500 6 + C5 C 0.00000 7 + N7 NR -0.54000 7 + C8 C 0.44000 7 + H8 HC 0.10000 7 + C2* CH1 0.15000 8 + O2* OA -0.54800 8 + H2* H 0.39800 8 + C3* CH1 0.000 9 + O3* OA -0.360 10 + [ bonds ] + P O1P gb_24 + P O2P gb_24 + P O5* gb_28 + O5* C5* gb_20 + C5* C4* gb_26 + C4* O4* gb_20 + C4* C3* gb_26 + O4* C1* gb_20 + C1* N9 gb_22 + C1* C2* gb_26 + N9 C4 gb_10 + N9 C8 gb_10 + C4 N3 gb_12 + C4 C5 gb_16 + N3 C2 gb_7 + C2 H2 gb_3 + C2 N1 gb_7 + N1 C6 gb_12 + C6 N6 gb_9 + C6 C5 gb_16 + N6 H61 gb_2 + N6 H62 gb_2 + C5 N7 gb_10 + N7 C8 gb_10 + C8 H8 gb_3 + C2* O2* gb_20 + C2* C3* gb_26 + O2* H2* gb_1 + C3* O3* gb_20 + O3* +P gb_28 + [ exclusions ] +; ai aj + C1* N3 + C1* C5 + C1* N7 + C1* H8 + N9 C2 + N9 C6 + C4 H2 + C4 N1 + C4 N6 + C4 H8 + N3 C6 + N3 N7 + N3 C8 + C2 N6 + C2 C5 + H2 C6 + N1 N7 + C6 C8 + N6 N7 + H61 N7 + H62 N7 + C5 H8 + [ angles ] +; ai aj ak gromos type + -O3* P O1P ga_14 + -O3* P O2P ga_14 + -O3* P O5* ga_5 + O1P P O2P ga_29 + O1P P O5* ga_14 + O2P P O5* ga_14 + P O5* C5* ga_26 + O5* C5* C4* ga_9 + C5* C4* O4* ga_9 + C5* C4* C3* ga_8 + O4* C4* C3* ga_9 + C4* O4* C1* ga_10 + O4* C1* N9 ga_9 + O4* C1* C2* ga_9 + N9 C1* C2* ga_9 + C1* N9 C4 ga_37 + C1* N9 C8 ga_37 + C4 N9 C8 ga_7 + N9 C4 N3 ga_39 + N9 C4 C5 ga_7 + N3 C4 C5 ga_27 + C4 N3 C2 ga_27 + N3 C2 H2 ga_25 + N3 C2 N1 ga_27 + H2 C2 N1 ga_25 + C2 N1 C6 ga_27 + N1 C6 N6 ga_27 + N1 C6 C5 ga_27 + N6 C6 C5 ga_27 + C6 N6 H61 ga_23 + C6 N6 H62 ga_23 + H61 N6 H62 ga_24 + C4 C5 C6 ga_27 + C4 C5 N7 ga_7 + C6 C5 N7 ga_39 + C5 N7 C8 ga_7 + N9 C8 N7 ga_7 + N9 C8 H8 ga_36 + N7 C8 H8 ga_36 + C1* C2* O2* ga_9 + C1* C2* C3* ga_8 + O2* C2* C3* ga_9 + C2* O2* H2* ga_12 + C4* C3* C2* ga_8 + C4* C3* O3* ga_9 + C2* C3* O3* ga_9 + C3* O3* +P ga_26 + [ impropers ] +; ai aj ak al gromos type + C1* C4 C8 N9 gi_1 + N9 C4 C5 N7 gi_1 + C4 N9 N3 C5 gi_1 + C4 N9 C8 N7 gi_1 + C4 N3 C2 N1 gi_1 + C4 C5 N7 C8 gi_1 + N3 C4 C5 C6 gi_1 + N3 C2 N1 C6 gi_1 + C2 N3 H2 N1 gi_1 + C2 N1 C6 C5 gi_1 + N1 C6 C5 C4 gi_1 + N6 N1 C5 C6 gi_1 + N6 H61 H62 C6 gi_1 + C5 C4 N3 C2 gi_1 + C5 C6 N7 C4 gi_1 + C5 N7 C8 N9 gi_1 + C8 N9 C4 C5 gi_1 + C8 N9 N7 H8 gi_1 + C2* O4* N9 C1* gi_2 + C2* O2* C3* C1* gi_2 + C3* C5* O4* C4* gi_2 + C3* C2* O3* C4* gi_2 + [ dihedrals ] +; ai aj ak al gromos type + -C3* -O3* P O5* gd_20 + -C3* -O3* P O5* gd_27 + -O3* P O5* C5* gd_20 + -O3* P O5* C5* gd_27 + P O5* C5* C4* gd_7 + O5* C5* C4* O4* gd_8 + O5* C5* C4* O4* gd_25 + O5* C5* C4* C3* gd_17 + O5* C5* C4* C3* gd_34 + C3* C4* O4* C1* gd_29 + C5* C4* C3* C2* gd_34 + C5* C4* C3* O3* gd_17 + O4* C4* C3* C2* gd_17 + O4* C4* C3* O3* gd_18 + C4* O4* C1* C2* gd_29 + O4* C1* N9 C4 gd_16 + O4* C1* C2* O2* gd_18 + O4* C1* C2* C3* gd_17 + O4* C1* C2* C3* gd_34 + N9 C1* C2* O2* gd_17 + C5 C6 N6 H61 gd_14 + C1* C2* O2* H2* gd_23 + C1* C2* C3* C4* gd_34 + C1* C2* C3* O3* gd_17 + O2* C2* C3* C4* gd_17 + O2* C2* C3* O3* gd_18 + C4* C3* O3* +P gd_29 + +[ GUA ] + [ atoms ] + P P 0.99000 0 + O1P OM -0.63500 0 + O2P OM -0.63500 0 + O5* OA -0.36000 0 + C5* CH2 0.00000 1 + C4* CH1 0.16000 2 + O4* OA -0.36000 2 + C1* CH1 0.20000 2 + N9 NR -0.20000 3 + C4 C 0.20000 3 + N3 NR -0.54000 4 + C2 C 0.54000 4 + N2 NT -0.83000 5 + H21 H 0.41500 5 + H22 H 0.41500 5 + N1 NR -0.31000 6 + H1 H 0.31000 6 + C6 C 0.45000 7 + O6 O -0.45000 7 + C5 C 0.00000 8 + N7 NR -0.54000 8 + C8 C 0.44000 8 + H8 HC 0.10000 8 + C2* CH1 0.15000 9 + O2* OA -0.54800 9 + H2* H 0.39800 9 + C3* CH1 0.000 10 + O3* OA -0.360 11 + [ bonds ] + P O1P gb_24 + P O2P gb_24 + P O5* gb_28 + O5* C5* gb_20 + C5* C4* gb_26 + C4* O4* gb_20 + C4* C3* gb_26 + O4* C1* gb_20 + C1* N9 gb_22 + C1* C2* gb_26 + N9 C4 gb_10 + N9 C8 gb_10 + C4 N3 gb_12 + C4 C5 gb_16 + N3 C2 gb_12 + C2 N2 gb_9 + C2 N1 gb_17 + N2 H21 gb_2 + N2 H22 gb_2 + N1 H1 gb_2 + N1 C6 gb_17 + C6 O6 gb_5 + C6 C5 gb_16 + C5 N7 gb_10 + N7 C8 gb_10 + C8 H8 gb_3 + C2* O2* gb_20 + C2* C3* gb_26 + O2* H2* gb_1 + C3* O3* gb_20 + O3* +P gb_28 + [ exclusions ] +; ai aj + C1* N3 + C1* C5 + C1* N7 + C1* H8 + N9 C2 + N9 C6 + C4 N2 + C4 N1 + C4 O6 + C4 H8 + N3 H1 + N3 C6 + N3 N7 + N3 C8 + C2 O6 + C2 C5 + N2 H1 + N2 C6 + N1 N7 + H1 O6 + H1 C5 + C6 C8 + O6 N7 + C5 H8 + [ angles ] +; ai aj ak gromos type + -O3* P O1P ga_14 + -O3* P O2P ga_14 + -O3* P O5* ga_5 + O1P P O2P ga_29 + O1P P O5* ga_14 + O2P P O5* ga_14 + P O5* C5* ga_26 + O5* C5* C4* ga_9 + C5* C4* O4* ga_9 + C5* C4* C3* ga_8 + O4* C4* C3* ga_9 + C4* O4* C1* ga_10 + O4* C1* N9 ga_9 + O4* C1* C2* ga_9 + N9 C1* C2* ga_9 + C1* N9 C4 ga_37 + C1* N9 C8 ga_37 + C4 N9 C8 ga_7 + N9 C4 N3 ga_39 + N9 C4 C5 ga_7 + N3 C4 C5 ga_27 + C4 N3 C2 ga_27 + N3 C2 N2 ga_27 + N3 C2 N1 ga_27 + N2 C2 N1 ga_27 + C2 N2 H21 ga_23 + C2 N2 H22 ga_23 + H21 N2 H22 ga_24 + C2 N1 H1 ga_25 + C2 N1 C6 ga_27 + H1 N1 C6 ga_25 + N1 C6 O6 ga_27 + N1 C6 C5 ga_27 + O6 C6 C5 ga_27 + C4 C5 C6 ga_27 + C4 C5 N7 ga_7 + C6 C5 N7 ga_39 + C5 N7 C8 ga_7 + N9 C8 N7 ga_7 + N9 C8 H8 ga_36 + N7 C8 H8 ga_36 + C1* C2* O2* ga_9 + C1* C2* C3* ga_8 + O2* C2* C3* ga_9 + C2* O2* H2* ga_12 + C4* C3* C2* ga_8 + C4* C3* O3* ga_9 + C2* C3* O3* ga_9 + C3* O3* +P ga_26 + [ impropers ] +; ai aj ak al gromos type + C1* C4 C8 N9 gi_1 + N9 C4 C5 N7 gi_1 + C4 N9 N3 C5 gi_1 + C4 N9 C8 N7 gi_1 + C4 N3 C2 N1 gi_1 + C4 C5 N7 C8 gi_1 + N3 C4 C5 C6 gi_1 + N3 C2 N1 C6 gi_1 + C2 N1 C6 C5 gi_1 + N2 N3 N1 C2 gi_1 + N2 H21 H22 C2 gi_1 + N1 C6 C5 C4 gi_1 + H1 C2 C6 N1 gi_1 + O6 N1 C5 C6 gi_1 + C5 C4 N3 C2 gi_1 + C5 C6 N7 C4 gi_1 + C5 N7 C8 N9 gi_1 + C8 N9 C4 C5 gi_1 + C8 N9 N7 H8 gi_1 + C2* O4* N9 C1* gi_2 + C2* O2* C3* C1* gi_2 + C3* C5* O4* C4* gi_2 + C3* C2* O3* C4* gi_2 + [ dihedrals ] +; ai aj ak al gromos type + -C3* -O3* P O5* gd_20 + -C3* -O3* P O5* gd_27 + -O3* P O5* C5* gd_20 + -O3* P O5* C5* gd_27 + P O5* C5* C4* gd_7 + O5* C5* C4* O4* gd_8 + O5* C5* C4* O4* gd_25 + O5* C5* C4* C3* gd_17 + O5* C5* C4* C3* gd_34 + C3* C4* O4* C1* gd_29 + C5* C4* C3* C2* gd_34 + C5* C4* C3* O3* gd_17 + O4* C4* C3* C2* gd_17 + O4* C4* C3* O3* gd_18 + C4* O4* C1* C2* gd_29 + O4* C1* N9 C4 gd_16 + O4* C1* C2* O2* gd_18 + O4* C1* C2* C3* gd_17 + O4* C1* C2* C3* gd_34 + N9 C1* C2* O2* gd_17 + N3 C2 N2 H21 gd_14 + C1* C2* O2* H2* gd_23 + C1* C2* C3* C4* gd_34 + C1* C2* C3* O3* gd_17 + O2* C2* C3* C4* gd_17 + O2* C2* C3* O3* gd_18 + C4* C3* O3* +P gd_29 + +[ CYT ] + [ atoms ] + P P 0.99000 0 + O1P OM -0.63500 0 + O2P OM -0.63500 0 + O5* OA -0.36000 0 + C5* CH2 0.00000 1 + C4* CH1 0.16000 2 + O4* OA -0.36000 2 + C1* CH1 0.20000 2 + N1 NR -0.20000 3 + C6 C 0.10000 3 + H6 HC 0.10000 3 + C2 C 0.45000 4 + O2 O -0.45000 4 + N3 NR -0.54000 5 + C4 C 0.54000 5 + N4 NT -0.83000 6 + H41 H 0.41500 6 + H42 H 0.41500 6 + C5 C -0.10000 7 + H5 HC 0.10000 7 + C2* CH1 0.15000 8 + O2* OA -0.54800 8 + H2* H 0.39800 8 + C3* CH1 0.000 9 + O3* OA -0.360 10 + [ bonds ] + P O1P gb_24 + P O2P gb_24 + P O5* gb_28 + O5* C5* gb_20 + C5* C4* gb_26 + C4* O4* gb_20 + C4* C3* gb_26 + O4* C1* gb_20 + C1* N1 gb_23 + C1* C2* gb_26 + N1 C6 gb_17 + N1 C2 gb_17 + C6 H6 gb_3 + C6 C5 gb_16 + C2 O2 gb_5 + C2 N3 gb_12 + N3 C4 gb_12 + C4 N4 gb_9 + C4 C5 gb_16 + N4 H41 gb_2 + N4 H42 gb_2 + C5 H5 gb_3 + C2* O2* gb_20 + C2* C3* gb_26 + O2* H2* gb_1 + C3* O3* gb_20 + O3* +P gb_28 + [ exclusions ] +; ai aj + C1* H6 + C1* O2 + C1* N3 + C1* C5 + N1 C4 + N1 H5 + C6 O2 + C6 N3 + C6 N4 + H6 C2 + H6 C4 + H6 H5 + C2 N4 + C2 C5 + O2 C4 + N3 H5 + N4 H5 + [ angles ] +; ai aj ak gromos type + -O3* P O1P ga_14 + -O3* P O2P ga_14 + -O3* P O5* ga_5 + O1P P O2P ga_29 + O1P P O5* ga_14 + O2P P O5* ga_14 + P O5* C5* ga_26 + O5* C5* C4* ga_9 + C5* C4* O4* ga_9 + C5* C4* C3* ga_8 + O4* C4* C3* ga_9 + C4* O4* C1* ga_10 + O4* C1* N1 ga_9 + O4* C1* C2* ga_9 + N1 C1* C2* ga_8 + C1* N1 C6 ga_27 + C1* N1 C2 ga_27 + C6 N1 C2 ga_27 + N1 C6 H6 ga_25 + N1 C6 C5 ga_27 + H6 C6 C5 ga_25 + N1 C2 O2 ga_27 + N1 C2 N3 ga_27 + O2 C2 N3 ga_27 + C2 N3 C4 ga_27 + N3 C4 N4 ga_27 + N3 C4 C5 ga_27 + N4 C4 C5 ga_27 + C4 N4 H41 ga_23 + C4 N4 H42 ga_23 + H41 N4 H42 ga_24 + C6 C5 C4 ga_27 + C6 C5 H5 ga_25 + C4 C5 H5 ga_25 + C1* C2* O2* ga_9 + C1* C2* C3* ga_8 + O2* C2* C3* ga_9 + C2* O2* H2* ga_12 + C4* C3* C2* ga_8 + C4* C3* O3* ga_9 + C2* C3* O3* ga_9 + C3* O3* +P ga_26 + [ impropers ] +; ai aj ak al gromos type + N1 C6 C2 C1* gi_1 + N1 C6 C5 C4 gi_1 + N1 C2 N3 C4 gi_1 + C6 N1 C2 N3 gi_1 + C6 N1 C5 H6 gi_1 + C2 N1 C6 C5 gi_1 + C2 N3 C4 C5 gi_1 + O2 N1 N3 C2 gi_1 + N3 C4 C5 C6 gi_1 + N4 N3 C5 C4 gi_1 + N4 H41 H42 C4 gi_1 + C5 C6 C4 H5 gi_1 + C2* O4* N1 C1* gi_2 + C2* O2* C3* C1* gi_2 + C3* C5* O4* C4* gi_2 + C3* C2* O3* C4* gi_2 + [ dihedrals ] +; ai aj ak al gromos type + -C3* -O3* P O5* gd_20 + -C3* -O3* P O5* gd_27 + -O3* P O5* C5* gd_20 + -O3* P O5* C5* gd_27 + P O5* C5* C4* gd_7 + O5* C5* C4* O4* gd_8 + O5* C5* C4* O4* gd_25 + O5* C5* C4* C3* gd_17 + O5* C5* C4* C3* gd_34 + C3* C4* O4* C1* gd_29 + C5* C4* C3* C2* gd_34 + C5* C4* C3* O3* gd_17 + O4* C4* C3* C2* gd_17 + O4* C4* C3* O3* gd_18 + C4* O4* C1* C2* gd_29 + O4* C1* N1 C2 gd_16 + O4* C1* C2* O2* gd_18 + O4* C1* C2* C3* gd_17 + O4* C1* C2* C3* gd_34 + N1 C1* C2* O2* gd_17 + N3 C4 N4 H41 gd_14 + C1* C2* O2* H2* gd_23 + C1* C2* C3* C4* gd_34 + C1* C2* C3* O3* gd_17 + O2* C2* C3* C4* gd_17 + O2* C2* C3* O3* gd_18 + C4* C3* O3* +P gd_29 + +[ URA ] + [ atoms ] + P P 0.99000 0 + O1P OM -0.63500 0 + O2P OM -0.63500 0 + O5* OA -0.36000 0 + C5* CH2 0.00000 1 + C4* CH1 0.16000 2 + O4* OA -0.36000 2 + C1* CH1 0.20000 2 + N1 NR -0.20000 3 + C6 C 0.10000 3 + H6 HC 0.10000 3 + C2 C 0.45000 4 + O2 O -0.45000 4 + N3 NR -0.31000 5 + H3 H 0.31000 5 + C4 C 0.45000 6 + O4 O -0.45000 6 + C5 C -0.10000 7 + H5 HC 0.10000 7 + C2* CH1 0.15000 8 + O2* OA -0.54800 8 + H2* H 0.39800 8 + C3* CH1 0.000 9 + O3* OA -0.360 10 + [ bonds ] + P O1P gb_24 + P O2P gb_24 + P O5* gb_28 + O5* C5* gb_20 + C5* C4* gb_26 + C4* O4* gb_20 + C4* C3* gb_26 + O4* C1* gb_20 + C1* N1 gb_23 + C1* C2* gb_26 + N1 C6 gb_17 + N1 C2 gb_17 + C6 H6 gb_3 + C6 C5 gb_16 + C2 O2 gb_5 + C2 N3 gb_17 + N3 H3 gb_2 + N3 C4 gb_17 + C4 O4 gb_5 + C4 C5 gb_16 + C5 H5 gb_3 + C2* O2* gb_20 + C2* C3* gb_26 + O2* H2* gb_1 + C3* O3* gb_20 + O3* +P gb_28 + [ exclusions ] +; ai aj + C1* H6 + C1* O2 + C1* N3 + C1* C5 + N1 H3 + N1 C4 + N1 H5 + C6 O2 + C6 N3 + C6 O4 + H6 C2 + H6 C4 + H6 H5 + C2 O4 + C2 C5 + O2 H3 + O2 C4 + N3 H5 + H3 O4 + H3 C5 + O4 H5 + H5 -O3* + O2* O3* + [ angles ] +; ai aj ak gromos type + -O3* P O1P ga_14 + -O3* P O2P ga_14 + -O3* P O5* ga_5 + O1P P O2P ga_29 + O1P P O5* ga_14 + O2P P O5* ga_14 + P O5* C5* ga_26 + O5* C5* C4* ga_9 + C5* C4* O4* ga_9 + C5* C4* C3* ga_8 + O4* C4* C3* ga_9 + C4* O4* C1* ga_10 + O4* C1* N1 ga_9 + O4* C1* C2* ga_9 + N1 C1* C2* ga_8 + C1* N1 C6 ga_27 + C1* N1 C2 ga_27 + C6 N1 C2 ga_27 + N1 C6 H6 ga_25 + N1 C6 C5 ga_27 + H6 C6 C5 ga_25 + N1 C2 O2 ga_27 + N1 C2 N3 ga_27 + O2 C2 N3 ga_27 + C2 N3 H3 ga_25 + C2 N3 C4 ga_27 + H3 N3 C4 ga_25 + N3 C4 O4 ga_27 + N3 C4 C5 ga_27 + O4 C4 C5 ga_27 + C6 C5 C4 ga_27 + C6 C5 H5 ga_25 + C4 C5 H5 ga_25 + C1* C2* O2* ga_9 + C1* C2* C3* ga_8 + O2* C2* C3* ga_9 + C2* O2* H2* ga_12 + C4* C3* C2* ga_8 + C4* C3* O3* ga_9 + C2* C3* O3* ga_9 + C3* O3* +P ga_26 + [ impropers ] +; ai aj ak al gromos type + N1 C6 C2 C1* gi_1 + N1 C6 C5 C4 gi_1 + N1 C2 N3 C4 gi_1 + C6 N1 C2 N3 gi_1 + C6 N1 C5 H6 gi_1 + C2 N1 C6 C5 gi_1 + C2 N3 C4 C5 gi_1 + O2 N1 N3 C2 gi_1 + N3 C4 C5 C6 gi_1 + H3 C2 C4 N3 gi_1 + O4 N3 C5 C4 gi_1 + C5 C6 C4 H5 gi_1 + C2* O4* N1 C1* gi_2 + C2* O2* C3* C1* gi_2 + C3* C5* O4* C4* gi_2 + C3* C2* O3* C4* gi_2 + [ dihedrals ] +; ai aj ak al gromos type + -C3* -O3* P O5* gd_20 + -C3* -O3* P O5* gd_27 + -O3* P O5* C5* gd_20 + -O3* P O5* C5* gd_27 + P O5* C5* C4* gd_7 + O5* C5* C4* O4* gd_8 + O5* C5* C4* O4* gd_25 + O5* C5* C4* C3* gd_17 + O5* C5* C4* C3* gd_34 + C3* C4* O4* C1* gd_29 + C5* C4* C3* C2* gd_34 + C5* C4* C3* O3* gd_17 + O4* C4* C3* C2* gd_17 + O4* C4* C3* O3* gd_18 + C4* O4* C1* C2* gd_29 + O4* C1* N1 C2 gd_16 + O4* C1* C2* O2* gd_18 + O4* C1* C2* C3* gd_17 + O4* C1* C2* C3* gd_34 + N1 C1* C2* O2* gd_17 + C1* C2* O2* H2* gd_23 + C1* C2* C3* C4* gd_34 + C1* C2* C3* O3* gd_17 + O2* C2* C3* C4* gd_17 + O2* C2* C3* O3* gd_18 + C4* C3* O3* +P gd_29 + +[ FMNO ] + [ atoms ] + FC9A C 0.20000 0 + FN10 NR -0.20000 0 +FC10A C 0.36000 1 + FN1 NR -0.36000 1 + FC2 C 0.38000 2 + FO2 O -0.38000 2 + FN3 NR -0.28000 3 + FH3 H 0.28000 3 + FC4 C 0.38000 4 + FO4 O -0.38000 4 + FC4A C 0.18000 5 + FN5 NR -0.28000 5 + FC5A C 0.10000 5 + FC6 CR1 0.00000 6 + FC7 C 0.00000 7 + FCM7 CH3 0.00000 7 + FC8 C 0.00000 8 + FCM8 CH3 0.00000 8 + FC9 CR1 0.00000 9 + FCA CH2 0.00000 10 + FCB CH1 0.15000 11 + FOB OA -0.54800 11 + FHB H 0.39800 11 + FCG CH1 0.15000 12 + FOG OA -0.54800 12 + FHG H 0.39800 12 + FCD CH1 0.15000 13 + FOD OA -0.54800 13 + FHD H 0.39800 13 + FCE CH2 0.15000 14 + FOZ OA -0.36000 14 + FPH P 0.63000 14 + FOH OA -0.54800 14 + FHH H 0.39800 14 + FOT1 OM -0.63500 14 + FOT2 OM -0.63500 14 + [ bonds ] + FC9A FN10 gb_17 + FC9A FC5A gb_16 + FC9A FC9 gb_16 + FN10 FC10A gb_17 + FN10 FCA gb_23 +FC10A FN1 gb_12 +FC10A FC4A gb_16 + FN1 FC2 gb_12 + FC2 FO2 gb_5 + FC2 FN3 gb_17 + FN3 FH3 gb_2 + FN3 FC4 gb_17 + FC4 FO4 gb_5 + FC4 FC4A gb_16 + FC4A FN5 gb_12 + FN5 FC5A gb_12 + FC5A FC6 gb_16 + FC6 FC7 gb_16 + FC7 FCM7 gb_27 + FC7 FC8 gb_16 + FC8 FCM8 gb_27 + FC8 FC9 gb_16 + FCA FCB gb_27 + FCB FOB gb_18 + FCB FCG gb_27 + FOB FHB gb_1 + FCG FOG gb_18 + FCG FCD gb_27 + FOG FHG gb_1 + FCD FOD gb_18 + FCD FCE gb_27 + FOD FHD gb_1 + FCE FOZ gb_18 + FOZ FPH gb_28 + FPH FOH gb_28 + FPH FOT1 gb_24 + FPH FOT2 gb_24 + FOH FHH gb_1 + [ exclusions ] +; ai aj + FC9A FN1 + FC9A FC4A + FC9A FC7 + FC9A FCM8 + FN10 FC2 + FN10 FC4 + FN10 FN5 + FN10 FC6 + FN10 FC8 +FC10A FO2 +FC10A FN3 +FC10A FO4 +FC10A FC5A +FC10A FC9 + FN1 FH3 + FN1 FC4 + FN1 FN5 + FN1 FCA + FC2 FO4 + FC2 FC4A + FO2 FH3 + FO2 FC4 + FN3 FN5 + FH3 FO4 + FH3 FC4A + FC4 FC5A + FO4 FN5 + FC4A FC6 + FC4A FCA + FN5 FC7 + FN5 FC9 + FC5A FCM7 + FC5A FC8 + FC5A FCA + FC6 FCM8 + FC6 FC9 + FCM7 FCM8 + FCM7 FC9 + FC9 FCA + FOZ FHH + FHH FOT1 + FHH FOT2 + [ angles ] +; ai aj ak gromos type + FN10 FC9A FC5A ga_27 + FN10 FC9A FC9 ga_27 + FC5A FC9A FC9 ga_27 + FC9A FN10 FC10A ga_27 + FC9A FN10 FCA ga_27 +FC10A FN10 FCA ga_27 + FN10 FC10A FN1 ga_27 + FN10 FC10A FC4A ga_27 + FN1 FC10A FC4A ga_27 +FC10A FN1 FC2 ga_27 + FN1 FC2 FO2 ga_27 + FN1 FC2 FN3 ga_27 + FO2 FC2 FN3 ga_27 + FC2 FN3 FH3 ga_25 + FC2 FN3 FC4 ga_27 + FH3 FN3 FC4 ga_25 + FN3 FC4 FO4 ga_27 + FN3 FC4 FC4A ga_27 + FO4 FC4 FC4A ga_27 +FC10A FC4A FC4 ga_27 +FC10A FC4A FN5 ga_27 + FC4 FC4A FN5 ga_27 + FC4A FN5 FC5A ga_27 + FC9A FC5A FN5 ga_27 + FC9A FC5A FC6 ga_27 + FN5 FC5A FC6 ga_27 + FC5A FC6 FC7 ga_27 + FC6 FC7 FCM7 ga_27 + FC6 FC7 FC8 ga_27 + FCM7 FC7 FC8 ga_27 + FC7 FC8 FCM8 ga_27 + FC7 FC8 FC9 ga_27 + FCM8 FC8 FC9 ga_27 + FC9A FC9 FC8 ga_27 + FN10 FCA FCB ga_15 + FCA FCB FOB ga_15 + FCA FCB FCG ga_15 + FOB FCB FCG ga_13 + FCB FOB FHB ga_12 + FCB FCG FOG ga_13 + FCB FCG FCD ga_15 + FOG FCG FCD ga_13 + FCG FOG FHG ga_12 + FCG FCD FOD ga_13 + FCG FCD FCE ga_15 + FOD FCD FCE ga_15 + FCD FOD FHD ga_12 + FCD FCE FOZ ga_15 + FCE FOZ FPH ga_26 + FOZ FPH FOH ga_5 + FOZ FPH FOT1 ga_14 + FOZ FPH FOT2 ga_14 + FOH FPH FOT1 ga_14 + FOH FPH FOT2 ga_14 + FOT1 FPH FOT2 ga_29 + FPH FOH FHH ga_12 + [ impropers ] +; ai aj ak al gromos type + FC9A FN10 FC9 FC5A gi_1 + FC9A FC5A FC6 FC7 gi_1 + FN10 FC9A FC5A FN5 gi_1 + FN10 FC10A FC4A FN5 gi_1 +FC10A FN1 FC2 FN3 gi_1 + FN1 FC10A FC4A FC4 gi_1 + FN1 FC2 FN3 FC4 gi_1 + FC2 FN1 FN3 FO2 gi_1 + FC2 FN3 FC4 FC4A gi_1 + FN3 FC2 FC4 FH3 gi_1 + FN3 FC4 FC4A FC10A gi_1 + FC4 FN3 FC4A FO4 gi_1 + FC4A FN10 FN1 FC10A gi_1 + FC4A FC10A FN1 FC2 gi_1 + FC4A FC4 FN5 FC10A gi_1 + FC5A FC9A FC9 FC8 gi_1 + FC5A FN5 FC6 FC9A gi_1 + FC5A FC6 FC7 FC8 gi_1 + FC6 FC7 FC8 FC9 gi_1 + FC7 FC6 FC8 FCM7 gi_1 + FC7 FC8 FC9 FC9A gi_1 + FC8 FC7 FC9 FCM8 gi_1 + FC9 FC9A FC5A FC6 gi_1 + FCB FOB FCG FCA gi_2 + FCG FOG FCD FCB gi_2 + FCD FOD FCE FCG gi_2 + [ dihedrals ] +; ai aj ak al gromos type + FC5A FC9A FN10 FC10A gd_14 + FC9A FN10 FC10A FC4A gd_14 + FC9A FN10 FCA FCB gd_40 +FC10A FC4A FN5 FC5A gd_14 + FC4A FN5 FC5A FC9A gd_14 + FN10 FCA FCB FCG gd_34 + FCA FCB FOB FHB gd_23 + FCA FCB FCG FCD gd_34 + FCB FCG FOG FHG gd_23 + FCB FCG FCD FCE gd_34 + FCG FCD FOD FHD gd_23 + FCG FCD FCE FOZ gd_34 + FCD FCE FOZ FPH gd_29 + FCE FOZ FPH FOH gd_19 + FCE FOZ FPH FOH gd_22 + FOZ FPH FOH FHH gd_19 + FOZ FPH FOH FHH gd_22 + +[ FMNS ] + [ atoms ] + FC9A C 0.20000 0 + FN10 NR -0.20000 0 +FC10A C 0.36000 1 + FN1 NR -0.36000 1 + FC2 C 0.38000 2 + FO2 O -0.38000 2 + FN3 NR -0.28000 3 + FH3 H 0.28000 3 + FC4 C 0.38000 4 + FO4 O -0.38000 4 + FC4A C 0.00000 5 + FN5 NR -0.28000 6 + FH5 H 0.28000 6 + FC5A C 0.00000 7 + FC6 CR1 0.00000 8 + FC7 C 0.00000 9 + FCM7 CH3 0.00000 9 + FC8 C 0.00000 10 + FCM8 CH3 0.00000 10 + FC9 CR1 0.00000 11 + FCA CH2 0.00000 12 + FCB CH1 0.15000 13 + FOB OA -0.54800 13 + FHB H 0.39800 13 + FCG CH1 0.15000 14 + FOG OA -0.54800 14 + FHG H 0.39800 14 + FCD CH1 0.15000 15 + FOD OA -0.54800 15 + FHD H 0.39800 15 + FCE CH2 0.15000 16 + FOZ OA -0.36000 16 + FPH P 0.63000 16 + FOH OA -0.54800 16 + FHH H 0.39800 16 + FOT1 OM -0.63500 16 + FOT2 OM -0.63500 16 + [ bonds ] + FC9A FN10 gb_17 + FC9A FC5A gb_16 + FC9A FC9 gb_16 + FN10 FC10A gb_17 + FN10 FCA gb_23 +FC10A FN1 gb_12 +FC10A FC4A gb_16 + FN1 FC2 gb_12 + FC2 FO2 gb_5 + FC2 FN3 gb_17 + FN3 FH3 gb_2 + FN3 FC4 gb_17 + FC4 FO4 gb_5 + FC4 FC4A gb_16 + FC4A FN5 gb_17 + FN5 FH5 gb_2 + FN5 FC5A gb_17 + FC5A FC6 gb_16 + FC6 FC7 gb_16 + FC7 FCM7 gb_27 + FC7 FC8 gb_16 + FC8 FCM8 gb_27 + FC8 FC9 gb_16 + FCA FCB gb_27 + FCB FOB gb_18 + FCB FCG gb_27 + FOB FHB gb_1 + FCG FOG gb_18 + FCG FCD gb_27 + FOG FHG gb_1 + FCD FOD gb_18 + FCD FCE gb_27 + FOD FHD gb_1 + FCE FOZ gb_18 + FOZ FPH gb_28 + FPH FOH gb_28 + FPH FOT1 gb_24 + FPH FOT2 gb_24 + FOH FHH gb_1 + [ exclusions ] +; ai aj + FC9A FN1 + FC9A FC4A + FC9A FH5 + FC9A FC7 + FC9A FCM8 + FN10 FC2 + FN10 FC4 + FN10 FN5 + FN10 FC6 + FN10 FC8 +FC10A FO2 +FC10A FN3 +FC10A FO4 +FC10A FH5 +FC10A FC5A +FC10A FC9 + FN1 FH3 + FN1 FC4 + FN1 FN5 + FN1 FCA + FC2 FO4 + FC2 FC4A + FO2 FH3 + FO2 FC4 + FN3 FN5 + FH3 FO4 + FH3 FC4A + FC4 FH5 + FC4 FC5A + FO4 FN5 + FC4A FC6 + FC4A FCA + FN5 FC7 + FN5 FC9 + FH5 FC6 + FC5A FCM7 + FC5A FC8 + FC5A FCA + FC6 FCM8 + FC6 FC9 + FCM7 FCM8 + FCM7 FC9 + FC9 FCA + FOZ FHH + FHH FOT1 + FHH FOT2 + [ angles ] +; ai aj ak gromos type + FN10 FC9A FC5A ga_27 + FN10 FC9A FC9 ga_27 + FC5A FC9A FC9 ga_27 + FC9A FN10 FC10A ga_27 + FC9A FN10 FCA ga_27 +FC10A FN10 FCA ga_27 + FN10 FC10A FN1 ga_27 + FN10 FC10A FC4A ga_27 + FN1 FC10A FC4A ga_27 +FC10A FN1 FC2 ga_27 + FN1 FC2 FO2 ga_27 + FN1 FC2 FN3 ga_27 + FO2 FC2 FN3 ga_27 + FC2 FN3 FH3 ga_25 + FC2 FN3 FC4 ga_27 + FH3 FN3 FC4 ga_25 + FN3 FC4 FO4 ga_27 + FN3 FC4 FC4A ga_27 + FO4 FC4 FC4A ga_27 +FC10A FC4A FC4 ga_27 +FC10A FC4A FN5 ga_27 + FC4 FC4A FN5 ga_27 + FC4A FN5 FH5 ga_25 + FC4A FN5 FC5A ga_27 + FH5 FN5 FC5A ga_25 + FC9A FC5A FN5 ga_27 + FC9A FC5A FC6 ga_27 + FN5 FC5A FC6 ga_27 + FC5A FC6 FC7 ga_27 + FC6 FC7 FCM7 ga_27 + FC6 FC7 FC8 ga_27 + FCM7 FC7 FC8 ga_27 + FC7 FC8 FCM8 ga_27 + FC7 FC8 FC9 ga_27 + FCM8 FC8 FC9 ga_27 + FC9A FC9 FC8 ga_27 + FN10 FCA FCB ga_15 + FCA FCB FOB ga_15 + FCA FCB FCG ga_15 + FOB FCB FCG ga_13 + FCB FOB FHB ga_12 + FCB FCG FOG ga_13 + FCB FCG FCD ga_15 + FOG FCG FCD ga_13 + FCG FOG FHG ga_12 + FCG FCD FOD ga_13 + FCG FCD FCE ga_15 + FOD FCD FCE ga_15 + FCD FOD FHD ga_12 + FCD FCE FOZ ga_15 + FCE FOZ FPH ga_26 + FOZ FPH FOH ga_5 + FOZ FPH FOT1 ga_14 + FOZ FPH FOT2 ga_14 + FOH FPH FOT1 ga_14 + FOH FPH FOT2 ga_14 + FOT1 FPH FOT2 ga_29 + FPH FOH FHH ga_12 + [ impropers ] +; ai aj ak al gromos type + FC9A FN10 FC9 FC5A gi_1 + FC9A FC5A FC6 FC7 gi_1 + FN10 FC9A FC5A FN5 gi_1 + FN10 FC10A FC4A FN5 gi_1 +FC10A FN1 FC2 FN3 gi_1 + FN1 FC10A FC4A FC4 gi_1 + FN1 FC2 FN3 FC4 gi_1 + FC2 FN1 FN3 FO2 gi_1 + FC2 FN3 FC4 FC4A gi_1 + FN3 FC2 FC4 FH3 gi_1 + FN3 FC4 FC4A FC10A gi_1 + FC4 FN3 FC4A FO4 gi_1 + FC4A FN10 FN1 FC10A gi_1 + FC4A FC10A FN1 FC2 gi_1 + FC4A FC4 FN5 FC10A gi_1 + FC5A FC9A FC9 FC8 gi_1 + FC5A FN5 FC6 FC9A gi_1 + FC5A FC6 FC7 FC8 gi_1 + FC6 FC7 FC8 FC9 gi_1 + FC7 FC6 FC8 FCM7 gi_1 + FC7 FC8 FC9 FC9A gi_1 + FC8 FC7 FC9 FCM8 gi_1 + FC9 FC9A FC5A FC6 gi_1 + FCB FOB FCG FCA gi_2 + FCG FOG FCD FCB gi_2 + FCD FOD FCE FCG gi_2 + [ dihedrals ] +; ai aj ak al gromos type + FC5A FC9A FN10 FC10A gd_14 + FC9A FN10 FC10A FC4A gd_14 + FC9A FN10 FCA FCB gd_40 +FC10A FC4A FN5 FC5A gd_14 + FC4A FN5 FC5A FC9A gd_14 + FN10 FCA FCB FCG gd_34 + FCA FCB FOB FHB gd_23 + FCA FCB FCG FCD gd_34 + FCB FCG FOG FHG gd_23 + FCB FCG FCD FCE gd_34 + FCG FCD FOD FHD gd_23 + FCG FCD FCE FOZ gd_34 + FCD FCE FOZ FPH gd_29 + FCE FOZ FPH FOH gd_19 + FCE FOZ FPH FOH gd_22 + FOZ FPH FOH FHH gd_19 + FOZ FPH FOH FHH gd_22 + +[ FMNR ] + [ atoms ] + FC9A C 0.10000 0 + FN10 NR -0.20000 0 +FC10A C 0.10000 0 + FN1 NR -0.28000 1 + FH1 H 0.28000 1 + FC2 C 0.38000 2 + FO2 O -0.38000 2 + FN3 NR -0.28000 3 + FH3 H 0.28000 3 + FC4 C 0.38000 4 + FO4 O -0.38000 4 + FC4A C 0.00000 5 + FN5 NR -0.28000 6 + FH5 H 0.28000 6 + FC5A C 0.00000 7 + FC6 CR1 0.00000 8 + FC7 C 0.00000 9 + FCM7 CH3 0.00000 9 + FC8 C 0.00000 10 + FCM8 CH3 0.00000 10 + FC9 CR1 0.00000 11 + FCA CH2 0.00000 12 + FCB CH1 0.15000 13 + FOB OA -0.54800 13 + FHB H 0.39800 13 + FCG CH1 0.15000 14 + FOG OA -0.54800 14 + FHG H 0.39800 14 + FCD CH1 0.15000 15 + FOD OA -0.54800 15 + FHD H 0.39800 15 + FCE CH2 0.15000 16 + FOZ OA -0.36000 16 + FPH P 0.63000 16 + FOH OA -0.54800 16 + FHH H 0.39800 16 + FOT1 OM -0.63500 16 + FOT2 OM -0.63500 16 + [ bonds ] + FC9A FN10 gb_17 + FC9A FC5A gb_16 + FC9A FC9 gb_16 + FN10 FC10A gb_17 + FN10 FCA gb_23 +FC10A FN1 gb_17 +FC10A FC4A gb_16 + FN1 FH1 gb_2 + FN1 FC2 gb_17 + FC2 FO2 gb_15 + FC2 FN3 gb_17 + FN3 FH3 gb_2 + FN3 FC4 gb_17 + FC4 FO4 gb_5 + FC4 FC4A gb_16 + FC4A FN5 gb_17 + FN5 FH5 gb_2 + FN5 FC5A gb_17 + FC5A FC6 gb_16 + FC6 FC7 gb_16 + FC7 FCM7 gb_27 + FC7 FC8 gb_16 + FC8 FCM8 gb_27 + FC8 FC9 gb_16 + FCA FCB gb_27 + FCB FOB gb_18 + FCB FCG gb_27 + FOB FHB gb_1 + FCG FOG gb_18 + FCG FCD gb_27 + FOG FHG gb_1 + FCD FOD gb_18 + FCD FCE gb_27 + FOD FHD gb_1 + FCE FOZ gb_18 + FOZ FPH gb_28 + FPH FOH gb_28 + FPH FOT1 gb_24 + FPH FOT2 gb_24 + FOH FHH gb_1 + [ exclusions ] +; ai aj + FC9A FN1 + FC9A FC4A + FC9A FH5 + FC9A FC7 + FC9A FCM8 + FN10 FH1 + FN10 FC2 + FN10 FC4 + FN10 FN5 + FN10 FC6 + FN10 FC8 +FC10A FO2 +FC10A FN3 +FC10A FO4 +FC10A FH5 +FC10A FC5A +FC10A FC9 + FN1 FH3 + FN1 FC4 + FN1 FN5 + FN1 FCA + FH1 FO2 + FH1 FN3 + FH1 FC4A + FC2 FO4 + FC2 FC4A + FO2 FH3 + FO2 FC4 + FN3 FN5 + FH3 FO4 + FH3 FC4A + FC4 FH5 + FC4 FC5A + FO4 FN5 + FC4A FC6 + FC4A FCA + FN5 FC7 + FN5 FC9 + FH5 FC6 + FC5A FCM7 + FC5A FC8 + FC5A FCA + FC6 FCM8 + FC6 FC9 + FCM7 FCM8 + FCM7 FC9 + FC9 FCA + FOZ FHH + FHH FOT1 + FHH FOT2 + FOT1 +N + [ angles ] +; ai aj ak gromos type + FN10 FC9A FC5A ga_27 + FN10 FC9A FC9 ga_27 + FC5A FC9A FC9 ga_27 + FC9A FN10 FC10A ga_27 + FC9A FN10 FCA ga_27 +FC10A FN10 FCA ga_27 + FN10 FC10A FN1 ga_27 + FN10 FC10A FC4A ga_27 + FN1 FC10A FC4A ga_27 +FC10A FN1 FH1 ga_25 +FC10A FN1 FC2 ga_27 + FH1 FN1 FC2 ga_25 + FN1 FC2 FO2 ga_27 + FN1 FC2 FN3 ga_27 + FO2 FC2 FN3 ga_27 + FC2 FN3 FH3 ga_25 + FC2 FN3 FC4 ga_27 + FH3 FN3 FC4 ga_25 + FN3 FC4 FO4 ga_27 + FN3 FC4 FC4A ga_27 + FO4 FC4 FC4A ga_27 +FC10A FC4A FC4 ga_27 +FC10A FC4A FN5 ga_27 + FC4 FC4A FN5 ga_27 + FC4A FN5 FH5 ga_25 + FC4A FN5 FC5A ga_27 + FH5 FN5 FC5A ga_25 + FC9A FC5A FN5 ga_27 + FC9A FC5A FC6 ga_27 + FN5 FC5A FC6 ga_27 + FC5A FC6 FC7 ga_27 + FC6 FC7 FCM7 ga_27 + FC6 FC7 FC8 ga_27 + FCM7 FC7 FC8 ga_27 + FC7 FC8 FCM8 ga_27 + FC7 FC8 FC9 ga_27 + FCM8 FC8 FC9 ga_27 + FC9A FC9 FC8 ga_27 + FN10 FCA FCB ga_15 + FCA FCB FOB ga_15 + FCA FCB FCG ga_15 + FOB FCB FCG ga_13 + FCB FOB FHB ga_12 + FCB FCG FOG ga_13 + FCB FCG FCD ga_15 + FOG FCG FCD ga_13 + FCG FOG FHG ga_12 + FCG FCD FOD ga_13 + FCG FCD FCE ga_15 + FOD FCD FCE ga_15 + FCD FOD FHD ga_12 + FCD FCE FOZ ga_15 + FCE FOZ FPH ga_26 + FOZ FPH FOH ga_5 + FOZ FPH FOT1 ga_14 + FOZ FPH FOT2 ga_14 + FOH FPH FOT1 ga_14 + FOH FPH FOT2 ga_14 + FOT1 FPH FOT2 ga_29 + FPH FOH FHH ga_12 + [ impropers ] +; ai aj ak al gromos type + FC9A FN10 FC9 FC5A gi_1 + FC9A FC5A FC6 FC7 gi_1 + FN10 FC9A FC5A FN5 gi_1 + FN10 FC10A FC4A FN5 gi_1 +FC10A FN1 FC2 FN3 gi_1 + FN1 FC10A FC2 FH1 gi_1 + FN1 FC10A FC4A FC4 gi_1 + FN1 FC2 FN3 FC4 gi_1 + FC2 FN1 FN3 FO2 gi_1 + FC2 FN3 FC4 FC4A gi_1 + FN3 FC2 FC4 FH3 gi_1 + FN3 FC4 FC4A FC10A gi_1 + FC4 FN3 FC4A FO4 gi_1 + FC4A FN10 FN1 FC10A gi_1 + FC4A FC10A FN1 FC2 gi_1 + FC4A FC4 FN5 FC10A gi_1 + FC5A FC9A FC9 FC8 gi_1 + FC5A FN5 FC6 FC9A gi_1 + FC5A FC6 FC7 FC8 gi_1 + FC6 FC7 FC8 FC9 gi_1 + FC7 FC6 FC8 FCM7 gi_1 + FC7 FC8 FC9 FC9A gi_1 + FC8 FC7 FC9 FCM8 gi_1 + FC9 FC9A FC5A FC6 gi_1 + FCB FOB FCG FCA gi_2 + FCG FOG FCD FCB gi_2 + FCD FOD FCE FCG gi_2 + [ dihedrals ] +; ai aj ak al gromos type + FC5A FC9A FN10 FC10A gd_14 + FC9A FN10 FC10A FC4A gd_14 + FC9A FN10 FCA FCB gd_40 +FC10A FC4A FN5 FC5A gd_14 + FC4A FN5 FC5A FC9A gd_14 + FN10 FCA FCB FCG gd_34 + FCA FCB FOB FHB gd_23 + FCA FCB FCG FCD gd_34 + FCB FCG FOG FHG gd_23 + FCB FCG FCD FCE gd_34 + FCG FCD FOD FHD gd_23 + FCG FCD FCE FOZ gd_34 + FCD FCE FOZ FPH gd_29 + FCE FOZ FPH FOH gd_19 + FCE FOZ FPH FOH gd_22 + FOZ FPH FOH FHH gd_19 + FOZ FPH FOH FHH gd_22 + +[ PFN ] + [ atoms ] + FC9A C 0.00000 0 + FC10 CR1 0.00000 0 +FC10A C 0.00000 0 + FC1 CR1 0.00000 1 + FC2 CR1 0.00000 1 + FC3 C 0.00000 2 + FN3 NT -0.83000 3 + FH31 H 0.41500 3 + FH32 H 0.41500 3 + FC4 CR1 0.00000 4 + FC4A C 0.15000 5 + FN5 NR 0.28500 5 + FH5 H 0.41500 5 + FC5A C 0.15000 5 + FC6 CR1 0.00000 6 + FC7 C 0.00000 7 + FN7 NT -0.83000 8 + FH71 H 0.41500 8 + FH72 H 0.41500 8 + FC8 CR1 0.00000 9 + FC9 CR1 0.00000 9 + [ bonds ] + FC9A FC10 gb_16 + FC9A FC5A gb_16 + FC9A FC9 gb_16 + FC10 FC10A gb_16 +FC10A FC1 gb_16 +FC10A FC4A gb_16 + FC1 FC2 gb_16 + FC2 FC3 gb_16 + FC3 FN3 gb_9 + FC3 FC4 gb_16 + FN3 FH31 gb_2 + FN3 FH32 gb_2 + FC4 FC4A gb_16 + FC4A FN5 gb_17 + FN5 FH5 gb_2 + FN5 FC5A gb_17 + FC5A FC6 gb_16 + FC6 FC7 gb_16 + FC7 FN7 gb_9 + FC7 FC8 gb_16 + FN7 FH71 gb_2 + FN7 FH72 gb_2 + FC8 FC9 gb_16 + [ exclusions ] +; ai aj + FC9A FC1 + FC9A FC4A + FC9A FH5 + FC9A FC7 + FC10 FC2 + FC10 FC4 + FC10 FN5 + FC10 FC6 + FC10 FC8 +FC10A FC3 +FC10A FH5 +FC10A FC5A +FC10A FC9 + FC1 FN3 + FC1 FC4 + FC1 FN5 + FC2 FC4A + FC3 FN5 + FN3 FC4A + FC4 FH5 + FC4 FC5A + FC4A FC6 + FN5 FC7 + FN5 FC9 + FH5 FC6 + FC5A FN7 + FC5A FC8 + FC6 FC9 + FN7 FC9 + [ angles ] +; ai aj ak gromos type + FC10 FC9A FC5A ga_27 + FC10 FC9A FC9 ga_27 + FC5A FC9A FC9 ga_27 + FC9A FC10 FC10A ga_27 + FC10 FC10A FC1 ga_27 + FC10 FC10A FC4A ga_27 + FC1 FC10A FC4A ga_27 +FC10A FC1 FC2 ga_27 + FC1 FC2 FC3 ga_27 + FC2 FC3 FN3 ga_27 + FC2 FC3 FC4 ga_27 + FN3 FC3 FC4 ga_27 + FC3 FN3 FH31 ga_23 + FC3 FN3 FH32 ga_23 + FH31 FN3 FH32 ga_24 + FC3 FC4 FC4A ga_27 +FC10A FC4A FC4 ga_27 +FC10A FC4A FN5 ga_27 + FC4 FC4A FN5 ga_27 + FC4A FN5 FH5 ga_25 + FC4A FN5 FC5A ga_27 + FH5 FN5 FC5A ga_25 + FC9A FC5A FN5 ga_27 + FC9A FC5A FC6 ga_27 + FN5 FC5A FC6 ga_27 + FC5A FC6 FC7 ga_27 + FC6 FC7 FN7 ga_27 + FC6 FC7 FC8 ga_27 + FN7 FC7 FC8 ga_27 + FC7 FN7 FH71 ga_23 + FC7 FN7 FH72 ga_23 + FH71 FN7 FH72 ga_24 + FC7 FC8 FC9 ga_27 + FC9A FC9 FC8 ga_27 + [ impropers ] +; ai aj ak al gromos type + FC9A FC10 FC10A FC4A gi_1 + FC9A FC10 FC9 FC5A gi_1 + FC9A FC5A FC6 FC7 gi_1 + FC10 FC9A FC5A FN5 gi_1 + FC10 FC10A FC4A FN5 gi_1 +FC10A FC1 FC2 FC3 gi_1 +FC10A FC4A FN5 FC5A gi_1 + FC1 FC10A FC4A FC4 gi_1 + FC1 FC2 FC3 FC4 gi_1 + FC2 FC3 FC4 FC4A gi_1 + FC3 FC2 FC4 FN3 gi_1 + FC3 FC4 FC4A FC10A gi_1 + FN3 FH31 FH32 FC3 gi_1 + FC4A FC10 FC1 FC10A gi_1 + FC4A FC10A FC1 FC2 gi_1 + FC4A FC4 FN5 FC10A gi_1 + FC4A FN5 FC5A FC9A gi_1 + FN5 FC4A FC5A FH5 gi_1 + FC5A FC9A FC10 FC10A gi_1 + FC5A FC9A FC9 FC8 gi_1 + FC5A FN5 FC6 FC9A gi_1 + FC5A FC6 FC7 FC8 gi_1 + FC6 FC7 FC8 FC9 gi_1 + FC7 FC8 FC9 FC9A gi_1 + FN7 FC6 FC8 FC7 gi_1 + FN7 FH71 FH72 FC7 gi_1 + FC9 FC9A FC5A FC6 gi_1 + [ dihedrals ] +; ai aj ak al gromos type + FC2 FC3 FN3 FH31 gd_14 + FC8 FC7 FN7 FH71 gd_14 + +[ NADP ] + [ atoms ] + AP P 0.76000 0 + AO1P OM -0.63500 0 + AO2P OM -0.63500 0 + AO5* OA -0.36000 0 + O3P OA -0.26000 1 + NP P 0.76000 1 + NO1P OM -0.63500 1 + NO2P OM -0.63500 1 + NO5* OA -0.36000 1 + AC5* CH2 0.00000 2 + AC4* CH1 0.16000 3 + AO4* OA -0.36000 3 + AC1* CH1 0.20000 3 + AN9 NR -0.20000 4 + AC4 C 0.20000 4 + AN3 NR -0.36000 5 + AC2 CR1 0.36000 5 + AN1 NR -0.36000 6 + AC6 C 0.36000 6 + AN6 NT -0.83000 7 + AH61 H 0.41500 7 + AH62 H 0.41500 7 + AC5 C 0.00000 8 + AN7 NR -0.36000 8 + AC8 CR1 0.36000 8 + AC2* CH1 0.15000 9 + AO2* OA -0.54800 9 + AH2* H 0.39800 9 + AC3* CH1 0.15000 10 + AO3* OA -0.54800 10 + AH3* H 0.39800 10 + NC5* CH2 0.00000 11 + NC4* CH1 0.16000 12 + NO4* OA -0.36000 12 + NC1* CH1 0.20000 12 + NN1 NR 0.10000 13 + NC6 CR1 0.30000 13 + NC2 CR1 0.25000 13 + NC3 C 0.00000 13 + NC4 CR1 0.25000 13 + NC5 CR1 0.10000 13 + NC7 C 0.38000 14 + NO7 O -0.38000 14 + NN7 NT -0.83000 15 + NH71 H 0.41500 15 + NH72 H 0.41500 15 + NC2* CH1 0.15000 16 + NO2* OA -0.54800 16 + NH2* H 0.39800 16 + NC3* CH1 0.15000 17 + NO3* OA -0.54800 17 + NH3* H 0.39800 17 + [ bonds ] + AP AO1P gb_24 + AP AO2P gb_24 + AP AO5* gb_28 + AP O3P gb_28 + AO5* AC5* gb_20 + O3P NP gb_28 + NP NO1P gb_24 + NP NO2P gb_24 + NP NO5* gb_28 + NO5* NC5* gb_20 + AC5* AC4* gb_26 + AC4* AO4* gb_20 + AC4* AC3* gb_26 + AO4* AC1* gb_20 + AC1* AN9 gb_22 + AC1* AC2* gb_26 + AN9 AC4 gb_10 + AN9 AC8 gb_10 + AC4 AN3 gb_12 + AC4 AC5 gb_16 + AN3 AC2 gb_7 + AC2 AN1 gb_7 + AN1 AC6 gb_12 + AC6 AN6 gb_9 + AC6 AC5 gb_16 + AN6 AH61 gb_2 + AN6 AH62 gb_2 + AC5 AN7 gb_10 + AN7 AC8 gb_10 + AC2* AO2* gb_20 + AC2* AC3* gb_26 + AO2* AH2* gb_1 + AC3* AO3* gb_20 + AO3* AH3* gb_1 + NC5* NC4* gb_26 + NC4* NO4* gb_20 + NC4* NC3* gb_26 + NO4* NC1* gb_20 + NC1* NN1 gb_23 + NC1* NC2* gb_26 + NN1 NC6 gb_17 + NN1 NC2 gb_17 + NC6 NC5 gb_16 + NC2 NC3 gb_16 + NC3 NC4 gb_16 + NC3 NC7 gb_27 + NC4 NC5 gb_16 + NC7 NO7 gb_5 + NC7 NN7 gb_9 + NN7 NH71 gb_2 + NN7 NH72 gb_2 + NC2* NO2* gb_20 + NC2* NC3* gb_26 + NO2* NH2* gb_1 + NC3* NO3* gb_20 + NO3* NH3* gb_1 + [ exclusions ] +; ai aj + AC1* AN3 + AC1* AC5 + AC1* AN7 + AN9 AC2 + AN9 AC6 + AC4 AN1 + AC4 AN6 + AN3 AC6 + AN3 AN7 + AN3 AC8 + AC2 AN6 + AC2 AC5 + AN1 AN7 + AC6 AC8 + AN6 AN7 + NC1* NC3 + NC1* NC5 + NN1 NC4 + NN1 NC7 + NC6 NC3 + NC2 NC5 + NC5 NC7 + [ angles ] +; ai aj ak gromos type + AO1P AP AO2P ga_29 + AO1P AP AO5* ga_14 + AO1P AP O3P ga_14 + AO2P AP AO5* ga_14 + AO2P AP O3P ga_14 + AO5* AP O3P ga_5 + AP AO5* AC5* ga_26 + AP O3P NP ga_26 + O3P NP NO1P ga_14 + O3P NP NO2P ga_14 + O3P NP NO5* ga_5 + NO1P NP NO2P ga_29 + NO1P NP NO5* ga_14 + NO2P NP NO5* ga_14 + NP NO5* NC5* ga_26 + AO5* AC5* AC4* ga_9 + AC5* AC4* AO4* ga_9 + AC5* AC4* AC3* ga_8 + AO4* AC4* AC3* ga_9 + AC4* AO4* AC1* ga_10 + AO4* AC1* AN9 ga_9 + AO4* AC1* AC2* ga_9 + AN9 AC1* AC2* ga_9 + AC1* AN9 AC4 ga_37 + AC1* AN9 AC8 ga_37 + AC4 AN9 AC8 ga_7 + AN9 AC4 AN3 ga_39 + AN9 AC4 AC5 ga_7 + AN3 AC4 AC5 ga_27 + AC4 AN3 AC2 ga_27 + AN3 AC2 AN1 ga_27 + AC2 AN1 AC6 ga_27 + AN1 AC6 AN6 ga_27 + AN1 AC6 AC5 ga_27 + AN6 AC6 AC5 ga_27 + AC6 AN6 AH61 ga_23 + AC6 AN6 AH62 ga_23 + AH61 AN6 AH62 ga_24 + AC4 AC5 AC6 ga_27 + AC4 AC5 AN7 ga_7 + AC6 AC5 AN7 ga_39 + AC5 AN7 AC8 ga_7 + AN9 AC8 AN7 ga_7 + AC1* AC2* AO2* ga_9 + AC1* AC2* AC3* ga_8 + AO2* AC2* AC3* ga_9 + AC2* AO2* AH2* ga_12 + AC4* AC3* AC2* ga_8 + AC4* AC3* AO3* ga_9 + AC2* AC3* AO3* ga_9 + AC3* AO3* AH3* ga_12 + NO5* NC5* NC4* ga_9 + NC5* NC4* NO4* ga_9 + NC5* NC4* NC3* ga_8 + NO4* NC4* NC3* ga_9 + NC4* NO4* NC1* ga_10 + NO4* NC1* NN1 ga_9 + NO4* NC1* NC2* ga_9 + NN1 NC1* NC2* ga_8 + NC1* NN1 NC6 ga_27 + NC1* NN1 NC2 ga_27 + NC6 NN1 NC2 ga_27 + NN1 NC6 NC5 ga_27 + NN1 NC2 NC3 ga_27 + NC2 NC3 NC4 ga_27 + NC2 NC3 NC7 ga_27 + NC4 NC3 NC7 ga_27 + NC3 NC4 NC5 ga_27 + NC6 NC5 NC4 ga_27 + NC3 NC7 NO7 ga_30 + NC3 NC7 NN7 ga_19 + NO7 NC7 NN7 ga_33 + NC7 NN7 NH71 ga_23 + NC7 NN7 NH72 ga_23 + NH71 NN7 NH72 ga_24 + NC1* NC2* NO2* ga_9 + NC1* NC2* NC3* ga_8 + NO2* NC2* NC3* ga_9 + NC2* NO2* NH2* ga_12 + NC4* NC3* NC2* ga_8 + NC4* NC3* NO3* ga_9 + NC2* NC3* NO3* ga_9 + NC3* NO3* NH3* ga_12 + [ impropers ] +; ai aj ak al gromos type + AC1* AC4 AC8 AN9 gi_1 + AN9 AC4 AC5 AN7 gi_1 + AC4 AN9 AN3 AC5 gi_1 + AC4 AN9 AC8 AN7 gi_1 + AC4 AN3 AC2 AN1 gi_1 + AC4 AC5 AN7 AC8 gi_1 + AN3 AC4 AC5 AC6 gi_1 + AN3 AC2 AN1 AC6 gi_1 + AC2 AN1 AC6 AC5 gi_1 + AN1 AC6 AC5 AC4 gi_1 + AN6 AN1 AC5 AC6 gi_1 + AN6 AH61 AH62 AC6 gi_1 + AC5 AC4 AN3 AC2 gi_1 + AC5 AC6 AN7 AC4 gi_1 + AC5 AN7 AC8 AN9 gi_1 + AC8 AN9 AC4 AC5 gi_1 + AC2* AO4* AN9 AC1* gi_2 + AC2* AO2* AC3* AC1* gi_2 + AC3* AC5* AO4* AC4* gi_2 + AC3* AC2* AO3* AC4* gi_2 + NN1 NC6 NC2 NC1* gi_1 + NN1 NC6 NC5 NC4 gi_1 + NN1 NC2 NC3 NC4 gi_1 + NC6 NN1 NC2 NC3 gi_1 + NC2 NN1 NC6 NC5 gi_1 + NC2 NC3 NC4 NC5 gi_1 + NC3 NC4 NC5 NC6 gi_1 + NC7 NC2 NC4 NC3 gi_1 + NC7 NO7 NN7 NC3 gi_1 + NN7 NH71 NH72 NC7 gi_1 + NC2* NO4* NN1 NC1* gi_2 + NC2* NO2* NC3* NC1* gi_2 + NC3* NC5* NO4* NC4* gi_2 + NC3* NC2* NO3* NC4* gi_2 + [ dihedrals ] +; ai aj ak al gromos type + O3P AP AO5* AC5* gd_19 + O3P AP AO5* AC5* gd_22 + AO5* AP O3P NP gd_19 + AO5* AP O3P NP gd_22 + AP AO5* AC5* AC4* gd_29 + AP O3P NP NO5* gd_19 + AP O3P NP NO5* gd_22 + O3P NP NO5* NC5* gd_19 + O3P NP NO5* NC5* gd_22 + NP NO5* NC5* NC4* gd_29 + AO5* AC5* AC4* AO4* gd_18 + AO5* AC5* AC4* AC3* gd_17 + AO5* AC5* AC4* AC3* gd_34 + AC3* AC4* AO4* AC1* gd_29 + AC5* AC4* AC3* AC2* gd_34 + AC5* AC4* AC3* AO3* gd_17 + AO4* AC4* AC3* AC2* gd_17 + AO4* AC4* AC3* AO3* gd_18 + AC4* AO4* AC1* AC2* gd_29 + AO4* AC1* AN9 AC4 gd_16 + AO4* AC1* AC2* AO2* gd_18 + AO4* AC1* AC2* AC3* gd_17 + AO4* AC1* AC2* AC3* gd_34 + AN9 AC1* AC2* AO2* gd_17 + AC5 AC6 AN6 AH61 gd_14 + AC1* AC2* AO2* AH2* gd_23 + AC1* AC2* AC3* AC4* gd_34 + AC1* AC2* AC3* AO3* gd_17 + AO2* AC2* AC3* AC4* gd_17 + AO2* AC2* AC3* AO3* gd_18 + AC4* AC3* AO3* AH3* gd_23 + NO5* NC5* NC4* NO4* gd_18 + NO5* NC5* NC4* NC3* gd_17 + NO5* NC5* NC4* NC3* gd_34 + NC3* NC4* NO4* NC1* gd_29 + NC5* NC4* NC3* NC2* gd_34 + NC5* NC4* NC3* NO3* gd_17 + NO4* NC4* NC3* NC2* gd_17 + NO4* NC4* NC3* NO3* gd_18 + NC4* NO4* NC1* NC2* gd_29 + NO4* NC1* NN1 NC2 gd_16 + NO4* NC1* NC2* NO2* gd_18 + NO4* NC1* NC2* NC3* gd_17 + NO4* NC1* NC2* NC3* gd_34 + NN1 NC1* NC2* NO2* gd_17 + NC2 NC3 NC7 NN7 gd_10 + NC3 NC7 NN7 NH71 gd_14 + NC1* NC2* NO2* NH2* gd_23 + NC1* NC2* NC3* NC4* gd_34 + NC1* NC2* NC3* NO3* gd_17 + NO2* NC2* NC3* NC4* gd_17 + NO2* NC2* NC3* NO3* gd_18 + NC4* NC3* NO3* NH3* gd_23 + +[ NADH ] + [ atoms ] + AP P 0.76000 0 + AO1P OM -0.63500 0 + AO2P OM -0.63500 0 + AO5* OA -0.36000 0 + O3P OA -0.26000 1 + NP P 0.76000 1 + NO1P OM -0.63500 1 + NO2P OM -0.63500 1 + NO5* OA -0.36000 1 + AC5* CH2 0.00000 2 + AC4* CH1 0.16000 3 + AO4* OA -0.36000 3 + AC1* CH1 0.20000 3 + AN9 NR -0.20000 4 + AC4 C 0.20000 4 + AN3 NR -0.36000 5 + AC2 CR1 0.36000 5 + AN1 NR -0.36000 6 + AC6 C 0.36000 6 + AN6 NT -0.83000 7 + AH61 H 0.41500 7 + AH62 H 0.41500 7 + AC5 C 0.00000 8 + AN7 NR -0.36000 8 + AC8 CR1 0.36000 8 + AC2* CH1 0.15000 9 + AO2* OA -0.54800 9 + AH2* H 0.39800 9 + AC3* CH1 0.15000 10 + AO3* OA -0.54800 10 + AH3* H 0.39800 10 + NC5* CH2 0.00000 11 + NC4* CH1 0.16000 12 + NO4* OA -0.36000 12 + NC1* CH1 0.20000 12 + NN1 NR -0.20000 13 + NC6 CR1 0.20000 13 + NC2 CR1 0.00000 13 + NC3 C 0.00000 13 + NC4 CH2 0.00000 13 + NC5 CR1 0.00000 13 + NC7 C 0.38000 14 + NO7 O -0.38000 14 + NN7 NT -0.83000 15 + NH71 H 0.41500 15 + NH72 H 0.41500 15 + NC2* CH1 0.15000 16 + NO2* OA -0.54800 16 + NH2* H 0.39800 16 + NC3* CH1 0.15000 17 + NO3* OA -0.54800 17 + NH3* H 0.39800 17 + [ bonds ] + AP AO1P gb_24 + AP AO2P gb_24 + AP AO5* gb_28 + AP O3P gb_28 + AO5* AC5* gb_20 + O3P NP gb_28 + NP NO1P gb_24 + NP NO2P gb_24 + NP NO5* gb_28 + NO5* NC5* gb_20 + AC5* AC4* gb_26 + AC4* AO4* gb_20 + AC4* AC3* gb_26 + AO4* AC1* gb_20 + AC1* AN9 gb_22 + AC1* AC2* gb_26 + AN9 AC4 gb_10 + AN9 AC8 gb_10 + AC4 AN3 gb_12 + AC4 AC5 gb_16 + AN3 AC2 gb_7 + AC2 AN1 gb_7 + AN1 AC6 gb_12 + AC6 AN6 gb_9 + AC6 AC5 gb_16 + AN6 AH61 gb_2 + AN6 AH62 gb_2 + AC5 AN7 gb_10 + AN7 AC8 gb_10 + AC2* AO2* gb_20 + AC2* AC3* gb_26 + AO2* AH2* gb_1 + AC3* AO3* gb_20 + AO3* AH3* gb_1 + NC5* NC4* gb_26 + NC4* NO4* gb_20 + NC4* NC3* gb_26 + NO4* NC1* gb_20 + NC1* NN1 gb_23 + NC1* NC2* gb_26 + NN1 NC6 gb_17 + NN1 NC2 gb_17 + NC6 NC5 gb_16 + NC2 NC3 gb_16 + NC3 NC4 gb_15 + NC3 NC7 gb_27 + NC4 NC5 gb_15 + NC7 NO7 gb_5 + NC7 NN7 gb_9 + NN7 NH71 gb_2 + NN7 NH72 gb_2 + NC2* NO2* gb_20 + NC2* NC3* gb_26 + NO2* NH2* gb_1 + NC3* NO3* gb_20 + NO3* NH3* gb_1 + [ exclusions ] +; ai aj + AC1* AN3 + AC1* AC5 + AC1* AN7 + AN9 AC2 + AN9 AC6 + AC4 AN1 + AC4 AN6 + AN3 AC6 + AN3 AN7 + AN3 AC8 + AC2 AN6 + AC2 AC5 + AN1 AN7 + AC6 AC8 + AN6 AN7 + NC1* NC3 + NC1* NC5 + NN1 NC4 + NN1 NC7 + NC6 NC3 + NC2 NC5 + NC5 NC7 + [ angles ] +; ai aj ak gromos type + AO1P AP AO2P ga_29 + AO1P AP AO5* ga_14 + AO1P AP O3P ga_14 + AO2P AP AO5* ga_14 + AO2P AP O3P ga_14 + AO5* AP O3P ga_5 + AP AO5* AC5* ga_26 + AP O3P NP ga_26 + O3P NP NO1P ga_14 + O3P NP NO2P ga_14 + O3P NP NO5* ga_5 + NO1P NP NO2P ga_29 + NO1P NP NO5* ga_14 + NO2P NP NO5* ga_14 + NP NO5* NC5* ga_26 + AO5* AC5* AC4* ga_9 + AC5* AC4* AO4* ga_9 + AC5* AC4* AC3* ga_8 + AO4* AC4* AC3* ga_9 + AC4* AO4* AC1* ga_10 + AO4* AC1* AN9 ga_9 + AO4* AC1* AC2* ga_9 + AN9 AC1* AC2* ga_9 + AC1* AN9 AC4 ga_37 + AC1* AN9 AC8 ga_37 + AC4 AN9 AC8 ga_7 + AN9 AC4 AN3 ga_39 + AN9 AC4 AC5 ga_7 + AN3 AC4 AC5 ga_27 + AC4 AN3 AC2 ga_27 + AN3 AC2 AN1 ga_27 + AC2 AN1 AC6 ga_27 + AN1 AC6 AN6 ga_27 + AN1 AC6 AC5 ga_27 + AN6 AC6 AC5 ga_27 + AC6 AN6 AH61 ga_23 + AC6 AN6 AH62 ga_23 + AH61 AN6 AH62 ga_24 + AC4 AC5 AC6 ga_27 + AC4 AC5 AN7 ga_7 + AC6 AC5 AN7 ga_39 + AC5 AN7 AC8 ga_7 + AN9 AC8 AN7 ga_7 + AC1* AC2* AO2* ga_9 + AC1* AC2* AC3* ga_8 + AO2* AC2* AC3* ga_9 + AC2* AO2* AH2* ga_12 + AC4* AC3* AC2* ga_8 + AC4* AC3* AO3* ga_9 + AC2* AC3* AO3* ga_9 + AC3* AO3* AH3* ga_12 + NO5* NC5* NC4* ga_9 + NC5* NC4* NO4* ga_9 + NC5* NC4* NC3* ga_8 + NO4* NC4* NC3* ga_9 + NC4* NO4* NC1* ga_10 + NO4* NC1* NN1 ga_9 + NO4* NC1* NC2* ga_9 + NN1 NC1* NC2* ga_8 + NC1* NN1 NC6 ga_27 + NC1* NN1 NC2 ga_27 + NC6 NN1 NC2 ga_27 + NN1 NC6 NC5 ga_27 + NN1 NC2 NC3 ga_27 + NC2 NC3 NC4 ga_27 + NC2 NC3 NC7 ga_27 + NC4 NC3 NC7 ga_27 + NC3 NC4 NC5 ga_27 + NC6 NC5 NC4 ga_27 + NC3 NC7 NO7 ga_30 + NC3 NC7 NN7 ga_19 + NO7 NC7 NN7 ga_33 + NC7 NN7 NH71 ga_23 + NC7 NN7 NH72 ga_23 + NH71 NN7 NH72 ga_24 + NC1* NC2* NO2* ga_9 + NC1* NC2* NC3* ga_8 + NO2* NC2* NC3* ga_9 + NC2* NO2* NH2* ga_12 + NC4* NC3* NC2* ga_8 + NC4* NC3* NO3* ga_9 + NC2* NC3* NO3* ga_9 + NC3* NO3* NH3* ga_12 + [ impropers ] +; ai aj ak al gromos type + AC1* AC4 AC8 AN9 gi_1 + AN9 AC4 AC5 AN7 gi_1 + AC4 AN9 AN3 AC5 gi_1 + AC4 AN9 AC8 AN7 gi_1 + AC4 AN3 AC2 AN1 gi_1 + AC4 AC5 AN7 AC8 gi_1 + AN3 AC4 AC5 AC6 gi_1 + AN3 AC2 AN1 AC6 gi_1 + AC2 AN1 AC6 AC5 gi_1 + AN1 AC6 AC5 AC4 gi_1 + AN6 AN1 AC5 AC6 gi_1 + AN6 AH61 AH62 AC6 gi_1 + AC5 AC4 AN3 AC2 gi_1 + AC5 AC6 AN7 AC4 gi_1 + AC5 AN7 AC8 AN9 gi_1 + AC8 AN9 AC4 AC5 gi_1 + AC2* AO4* AN9 AC1* gi_2 + AC2* AO2* AC3* AC1* gi_2 + AC3* AC5* AO4* AC4* gi_2 + AC3* AC2* AO3* AC4* gi_2 + NN1 NC6 NC2 NC1* gi_1 + NN1 NC6 NC5 NC4 gi_1 + NN1 NC2 NC3 NC4 gi_1 + NC6 NN1 NC2 NC3 gi_1 + NC2 NN1 NC6 NC5 gi_1 + NC2 NC3 NC4 NC5 gi_1 + NC3 NC4 NC5 NC6 gi_1 + NC7 NC2 NC4 NC3 gi_1 + NC7 NO7 NN7 NC3 gi_1 + NN7 NH71 NH72 NC7 gi_1 + NC2* NO4* NN1 NC1* gi_2 + NC2* NO2* NC3* NC1* gi_2 + NC3* NC5* NO4* NC4* gi_2 + NC3* NC2* NO3* NC4* gi_2 + [ dihedrals ] +; ai aj ak al gromos type + O3P AP AO5* AC5* gd_19 + O3P AP AO5* AC5* gd_22 + AO5* AP O3P NP gd_19 + AO5* AP O3P NP gd_22 + AP AO5* AC5* AC4* gd_29 + AP O3P NP NO5* gd_19 + AP O3P NP NO5* gd_22 + O3P NP NO5* NC5* gd_19 + O3P NP NO5* NC5* gd_22 + NP NO5* NC5* NC4* gd_29 + AO5* AC5* AC4* AO4* gd_18 + AO5* AC5* AC4* AC3* gd_17 + AO5* AC5* AC4* AC3* gd_34 + AC3* AC4* AO4* AC1* gd_29 + AC5* AC4* AC3* AC2* gd_34 + AC5* AC4* AC3* AO3* gd_17 + AO4* AC4* AC3* AC2* gd_17 + AO4* AC4* AC3* AO3* gd_18 + AC4* AO4* AC1* AC2* gd_29 + AO4* AC1* AN9 AC4 gd_16 + AO4* AC1* AC2* AO2* gd_18 + AO4* AC1* AC2* AC3* gd_17 + AO4* AC1* AC2* AC3* gd_34 + AN9 AC1* AC2* AO2* gd_17 + AC5 AC6 AN6 AH61 gd_14 + AC1* AC2* AO2* AH2* gd_23 + AC1* AC2* AC3* AC4* gd_34 + AC1* AC2* AC3* AO3* gd_17 + AO2* AC2* AC3* AC4* gd_17 + AO2* AC2* AC3* AO3* gd_18 + AC4* AC3* AO3* AH3* gd_23 + NO5* NC5* NC4* NO4* gd_18 + NO5* NC5* NC4* NC3* gd_17 + NO5* NC5* NC4* NC3* gd_34 + NC3* NC4* NO4* NC1* gd_29 + NC5* NC4* NC3* NC2* gd_34 + NC5* NC4* NC3* NO3* gd_17 + NO4* NC4* NC3* NC2* gd_17 + NO4* NC4* NC3* NO3* gd_18 + NC4* NO4* NC1* NC2* gd_29 + NO4* NC1* NN1 NC2 gd_16 + NO4* NC1* NC2* NO2* gd_18 + NO4* NC1* NC2* NC3* gd_17 + NO4* NC1* NC2* NC3* gd_34 + NN1 NC1* NC2* NO2* gd_17 + NC2 NC3 NC7 NN7 gd_10 + NC3 NC7 NN7 NH71 gd_14 + NC1* NC2* NO2* NH2* gd_23 + NC1* NC2* NC3* NC4* gd_34 + NC1* NC2* NC3* NO3* gd_17 + NO2* NC2* NC3* NC4* gd_17 + NO2* NC2* NC3* NO3* gd_18 + NC4* NC3* NO3* NH3* gd_23 + +[ NDPH ] + [ atoms ] + AP P 0.76000 0 + AO1P OM -0.63500 0 + AO2P OM -0.63500 0 + AO5* OA -0.36000 0 + O3P OA -0.26000 1 + NP P 0.76000 1 + NO1P OM -0.63500 1 + NO2P OM -0.63500 1 + NO5* OA -0.36000 1 + AC5* CH2 0.00000 2 + AC4* CH1 0.16000 3 + AO4* OA -0.36000 3 + AC1* CH1 0.20000 3 + AN9 NR -0.20000 4 + AC4 C 0.20000 4 + AN3 NR -0.36000 5 + AC2 CR1 0.36000 5 + AN1 NR -0.36000 6 + AC6 C 0.36000 6 + AN6 NT -0.83000 7 + AH61 H 0.41500 7 + AH62 H 0.41500 7 + AC5 C 0.00000 8 + AN7 NR -0.36000 8 + AC8 CR1 0.36000 8 + AC2* CH1 0.15000 9 + AO2* OA -0.36000 9 + AP2* P 0.63000 9 + AO6* OM -0.63500 9 + AO7* OM -0.63500 9 + AO8* OA -0.54800 9 + AH8* H 0.39800 9 + AC3* CH1 0.15000 10 + AO3* OA -0.54800 10 + AH3* H 0.39800 10 + NC5* CH2 0.00000 11 + NC4* CH1 0.16000 12 + NO4* OA -0.36000 12 + NC1* CH1 0.20000 12 + NN1 NR -0.20000 13 + NC6 CR1 0.20000 13 + NC2 CR1 0.00000 13 + NC3 C 0.00000 13 + NC4 CH2 0.00000 13 + NC5 CR1 0.00000 13 + NC7 C 0.38000 14 + NO7 O -0.38000 14 + NN7 NT -0.83000 15 + NH71 H 0.41500 15 + NH72 H 0.41500 15 + NC2* CH1 0.15000 16 + NO2* OA -0.54800 16 + NH2* H 0.39800 16 + NC3* CH1 0.15000 17 + NO3* OA -0.54800 17 + NH3* H 0.39800 17 + [ bonds ] + AP AO1P gb_24 + AP AO2P gb_24 + AP AO5* gb_28 + AP O3P gb_28 + AO5* AC5* gb_20 + O3P NP gb_28 + NP NO1P gb_24 + NP NO2P gb_24 + NP NO5* gb_28 + NO5* NC5* gb_20 + AC5* AC4* gb_26 + AC4* AO4* gb_20 + AC4* AC3* gb_26 + AO4* AC1* gb_20 + AC1* AN9 gb_22 + AC1* AC2* gb_26 + AN9 AC4 gb_10 + AN9 AC8 gb_10 + AC4 AN3 gb_12 + AC4 AC5 gb_16 + AN3 AC2 gb_7 + AC2 AN1 gb_7 + AN1 AC6 gb_12 + AC6 AN6 gb_9 + AC6 AC5 gb_16 + AN6 AH61 gb_2 + AN6 AH62 gb_2 + AC5 AN7 gb_10 + AN7 AC8 gb_10 + AC2* AO2* gb_20 + AC2* AC3* gb_26 + AO2* AP2* gb_28 + AP2* AO6* gb_24 + AP2* AO7* gb_24 + AP2* AO8* gb_28 + AO8* AH8* gb_1 + AC3* AO3* gb_20 + AO3* AH3* gb_1 + NC5* NC4* gb_26 + NC4* NO4* gb_20 + NC4* NC3* gb_26 + NO4* NC1* gb_20 + NC1* NN1 gb_23 + NC1* NC2* gb_26 + NN1 NC6 gb_17 + NN1 NC2 gb_17 + NC6 NC5 gb_16 + NC2 NC3 gb_16 + NC3 NC4 gb_15 + NC3 NC7 gb_27 + NC4 NC5 gb_15 + NC7 NO7 gb_5 + NC7 NN7 gb_9 + NN7 NH71 gb_2 + NN7 NH72 gb_2 + NC2* NO2* gb_20 + NC2* NC3* gb_26 + NO2* NH2* gb_1 + NC3* NO3* gb_20 + NO3* NH3* gb_1 + [ exclusions ] +; ai aj + AC1* AN3 + AC1* AC5 + AC1* AN7 + AN9 AC2 + AN9 AC6 + AC4 AN1 + AC4 AN6 + AN3 AC6 + AN3 AN7 + AN3 AC8 + AC2 AN6 + AC2 AC5 + AN1 AN7 + AC6 AC8 + AN6 AN7 + AO2* AH8* + AO6* AH8* + AO7* AH8* + NC1* NC3 + NC1* NC5 + NN1 NC4 + NN1 NC7 + NC6 NC3 + NC2 NC5 + NC5 NC7 + [ angles ] +; ai aj ak gromos type + AO1P AP AO2P ga_29 + AO1P AP AO5* ga_14 + AO1P AP O3P ga_14 + AO2P AP AO5* ga_14 + AO2P AP O3P ga_14 + AO5* AP O3P ga_5 + AP AO5* AC5* ga_26 + AP O3P NP ga_26 + O3P NP NO1P ga_14 + O3P NP NO2P ga_14 + O3P NP NO5* ga_5 + NO1P NP NO2P ga_29 + NO1P NP NO5* ga_14 + NO2P NP NO5* ga_14 + NP NO5* NC5* ga_26 + AO5* AC5* AC4* ga_9 + AC5* AC4* AO4* ga_9 + AC5* AC4* AC3* ga_8 + AO4* AC4* AC3* ga_9 + AC4* AO4* AC1* ga_10 + AO4* AC1* AN9 ga_9 + AO4* AC1* AC2* ga_9 + AN9 AC1* AC2* ga_9 + AC1* AN9 AC4 ga_37 + AC1* AN9 AC8 ga_37 + AC4 AN9 AC8 ga_7 + AN9 AC4 AN3 ga_39 + AN9 AC4 AC5 ga_7 + AN3 AC4 AC5 ga_27 + AC4 AN3 AC2 ga_27 + AN3 AC2 AN1 ga_27 + AC2 AN1 AC6 ga_27 + AN1 AC6 AN6 ga_27 + AN1 AC6 AC5 ga_27 + AN6 AC6 AC5 ga_27 + AC6 AN6 AH61 ga_23 + AC6 AN6 AH62 ga_23 + AH61 AN6 AH62 ga_24 + AC4 AC5 AC6 ga_27 + AC4 AC5 AN7 ga_7 + AC6 AC5 AN7 ga_39 + AC5 AN7 AC8 ga_7 + AN9 AC8 AN7 ga_7 + AC1* AC2* AO2* ga_9 + AC1* AC2* AC3* ga_8 + AO2* AC2* AC3* ga_9 + AC2* AO2* AP2* ga_26 + AO2* AP2* AO6* ga_14 + AO2* AP2* AO7* ga_14 + AO2* AP2* AO8* ga_5 + AO6* AP2* AO7* ga_29 + AO6* AP2* AO8* ga_14 + AO7* AP2* AO8* ga_14 + AP2* AO8* AH8* ga_12 + AC4* AC3* AC2* ga_8 + AC4* AC3* AO3* ga_9 + AC2* AC3* AO3* ga_9 + AC3* AO3* AH3* ga_12 + NO5* NC5* NC4* ga_9 + NC5* NC4* NO4* ga_9 + NC5* NC4* NC3* ga_8 + NO4* NC4* NC3* ga_9 + NC4* NO4* NC1* ga_10 + NO4* NC1* NN1 ga_9 + NO4* NC1* NC2* ga_9 + NN1 NC1* NC2* ga_8 + NC1* NN1 NC6 ga_27 + NC1* NN1 NC2 ga_27 + NC6 NN1 NC2 ga_27 + NN1 NC6 NC5 ga_27 + NN1 NC2 NC3 ga_27 + NC2 NC3 NC4 ga_27 + NC2 NC3 NC7 ga_27 + NC4 NC3 NC7 ga_27 + NC3 NC4 NC5 ga_27 + NC6 NC5 NC4 ga_27 + NC3 NC7 NO7 ga_30 + NC3 NC7 NN7 ga_19 + NO7 NC7 NN7 ga_33 + NC7 NN7 NH71 ga_23 + NC7 NN7 NH72 ga_23 + NH71 NN7 NH72 ga_24 + NC1* NC2* NO2* ga_9 + NC1* NC2* NC3* ga_8 + NO2* NC2* NC3* ga_9 + NC2* NO2* NH2* ga_12 + NC4* NC3* NC2* ga_8 + NC4* NC3* NO3* ga_9 + NC2* NC3* NO3* ga_9 + NC3* NO3* NH3* ga_12 + [ impropers ] +; ai aj ak al gromos type + AC1* AC4 AC8 AN9 gi_1 + AN9 AC4 AC5 AN7 gi_1 + AC4 AN9 AN3 AC5 gi_1 + AC4 AN9 AC8 AN7 gi_1 + AC4 AN3 AC2 AN1 gi_1 + AC4 AC5 AN7 AC8 gi_1 + AN3 AC4 AC5 AC6 gi_1 + AN3 AC2 AN1 AC6 gi_1 + AC2 AN1 AC6 AC5 gi_1 + AN1 AC6 AC5 AC4 gi_1 + AN6 AN1 AC5 AC6 gi_1 + AN6 AH61 AH62 AC6 gi_1 + AC5 AC4 AN3 AC2 gi_1 + AC5 AC6 AN7 AC4 gi_1 + AC5 AN7 AC8 AN9 gi_1 + AC8 AN9 AC4 AC5 gi_1 + AC2* AO4* AN9 AC1* gi_2 + AC2* AO2* AC3* AC1* gi_2 + AC3* AC5* AO4* AC4* gi_2 + AC3* AC2* AO3* AC4* gi_2 + NN1 NC6 NC2 NC1* gi_1 + NN1 NC6 NC5 NC4 gi_1 + NN1 NC2 NC3 NC4 gi_1 + NC6 NN1 NC2 NC3 gi_1 + NC2 NN1 NC6 NC5 gi_1 + NC2 NC3 NC4 NC5 gi_1 + NC3 NC4 NC5 NC6 gi_1 + NC7 NC2 NC4 NC3 gi_1 + NC7 NO7 NN7 NC3 gi_1 + NN7 NH71 NH72 NC7 gi_1 + NC2* NO4* NN1 NC1* gi_2 + NC2* NO2* NC3* NC1* gi_2 + NC3* NC5* NO4* NC4* gi_2 + NC3* NC2* NO3* NC4* gi_2 + [ dihedrals ] +; ai aj ak al gromos type + O3P AP AO5* AC5* gd_19 + O3P AP AO5* AC5* gd_22 + AO5* AP O3P NP gd_19 + AO5* AP O3P NP gd_22 + AP AO5* AC5* AC4* gd_29 + AP O3P NP NO5* gd_19 + AP O3P NP NO5* gd_22 + O3P NP NO5* NC5* gd_19 + O3P NP NO5* NC5* gd_22 + NP NO5* NC5* NC4* gd_29 + AO5* AC5* AC4* AO4* gd_18 + AO5* AC5* AC4* AC3* gd_17 + AO5* AC5* AC4* AC3* gd_34 + AC3* AC4* AO4* AC1* gd_29 + AC5* AC4* AC3* AC2* gd_34 + AC5* AC4* AC3* AO3* gd_17 + AO4* AC4* AC3* AC2* gd_17 + AO4* AC4* AC3* AO3* gd_18 + AC4* AO4* AC1* AC2* gd_29 + AO4* AC1* AN9 AC4 gd_16 + AO4* AC1* AC2* AO2* gd_18 + AO4* AC1* AC2* AC3* gd_17 + AO4* AC1* AC2* AC3* gd_34 + AN9 AC1* AC2* AO2* gd_17 + AC5 AC6 AN6 AH61 gd_14 + AC1* AC2* AO2* AP2* gd_23 + AC1* AC2* AC3* AC4* gd_34 + AC1* AC2* AC3* AO3* gd_17 + AO2* AC2* AC3* AC4* gd_17 + AO2* AC2* AC3* AO3* gd_18 + AC2* AO2* AP2* AO8* gd_19 + AC2* AO2* AP2* AO8* gd_22 + AO2* AP2* AO8* AH8* gd_19 + AO2* AP2* AO8* AH8* gd_22 + AC4* AC3* AO3* AH3* gd_23 + NO5* NC5* NC4* NO4* gd_18 + NO5* NC5* NC4* NC3* gd_17 + NO5* NC5* NC4* NC3* gd_34 + NC3* NC4* NO4* NC1* gd_29 + NC5* NC4* NC3* NC2* gd_34 + NC5* NC4* NC3* NO3* gd_17 + NO4* NC4* NC3* NC2* gd_17 + NO4* NC4* NC3* NO3* gd_18 + NC4* NO4* NC1* NC2* gd_29 + NO4* NC1* NN1 NC2 gd_16 + NO4* NC1* NC2* NO2* gd_18 + NO4* NC1* NC2* NC3* gd_17 + NO4* NC1* NC2* NC3* gd_34 + NN1 NC1* NC2* NO2* gd_17 + NC2 NC3 NC7 NN7 gd_10 + NC3 NC7 NN7 NH71 gd_14 + NC1* NC2* NO2* NH2* gd_23 + NC1* NC2* NC3* NC4* gd_34 + NC1* NC2* NC3* NO3* gd_17 + NO2* NC2* NC3* NC4* gd_17 + NO2* NC2* NC3* NO3* gd_18 + NC4* NC3* NO3* NH3* gd_23 + +[ NDPP ] + [ atoms ] + AP P 0.76000 0 + AO1P OM -0.63500 0 + AO2P OM -0.63500 0 + AO5* OA -0.36000 0 + O3P OA -0.26000 1 + NP P 0.76000 1 + NO1P OM -0.63500 1 + NO2P OM -0.63500 1 + NO5* OA -0.36000 1 + AC5* CH2 0.00000 2 + AC4* CH1 0.16000 3 + AO4* OA -0.36000 3 + AC1* CH1 0.20000 3 + AN9 NR -0.20000 4 + AC4 C 0.20000 4 + AN3 NR -0.36000 5 + AC2 CR1 0.36000 5 + AN1 NR -0.36000 6 + AC6 C 0.36000 6 + AN6 NT -0.83000 7 + AH61 H 0.41500 7 + AH62 H 0.41500 7 + AC5 C 0.00000 8 + AN7 NR -0.36000 8 + AC8 CR1 0.36000 8 + AC2* CH1 0.15000 9 + AO2* OA -0.36000 9 + AP2* P 0.63000 9 + AO6* OM -0.63500 9 + AO7* OM -0.63500 9 + AO8* OA -0.54800 9 + AH8* H 0.39800 9 + AC3* CH1 0.15000 10 + AO3* OA -0.54800 10 + AH3* H 0.39800 10 + NC5* CH2 0.00000 11 + NC4* CH1 0.16000 12 + NO4* OA -0.36000 12 + NC1* CH1 0.20000 12 + NN1 NR 0.10000 13 + NC6 CR1 0.30000 13 + NC2 CR1 0.25000 13 + NC3 C 0.00000 13 + NC4 CR1 0.25000 13 + NC5 CR1 0.10000 13 + NC7 C 0.38000 14 + NO7 O -0.38000 14 + NN7 NT -0.83000 15 + NH71 H 0.41500 15 + NH72 H 0.41500 15 + NC2* CH1 0.15000 16 + NO2* OA -0.54800 16 + NH2* H 0.39800 16 + NC3* CH1 0.15000 17 + NO3* OA -0.54800 17 + NH3* H 0.39800 17 + [ bonds ] + AP AO1P gb_24 + AP AO2P gb_24 + AP AO5* gb_28 + AP O3P gb_28 + AO5* AC5* gb_20 + O3P NP gb_28 + NP NO1P gb_24 + NP NO2P gb_24 + NP NO5* gb_28 + NO5* NC5* gb_20 + AC5* AC4* gb_26 + AC4* AO4* gb_20 + AC4* AC3* gb_26 + AO4* AC1* gb_20 + AC1* AN9 gb_22 + AC1* AC2* gb_26 + AN9 AC4 gb_10 + AN9 AC8 gb_10 + AC4 AN3 gb_12 + AC4 AC5 gb_16 + AN3 AC2 gb_7 + AC2 AN1 gb_7 + AN1 AC6 gb_12 + AC6 AN6 gb_9 + AC6 AC5 gb_16 + AN6 AH61 gb_2 + AN6 AH62 gb_2 + AC5 AN7 gb_10 + AN7 AC8 gb_10 + AC2* AO2* gb_20 + AC2* AC3* gb_26 + AO2* AP2* gb_28 + AP2* AO6* gb_24 + AP2* AO7* gb_24 + AP2* AO8* gb_28 + AO8* AH8* gb_1 + AC3* AO3* gb_20 + AO3* AH3* gb_1 + NC5* NC4* gb_26 + NC4* NO4* gb_20 + NC4* NC3* gb_26 + NO4* NC1* gb_20 + NC1* NN1 gb_23 + NC1* NC2* gb_26 + NN1 NC6 gb_17 + NN1 NC2 gb_17 + NC6 NC5 gb_16 + NC2 NC3 gb_16 + NC3 NC4 gb_16 + NC3 NC7 gb_27 + NC4 NC5 gb_16 + NC7 NO7 gb_5 + NC7 NN7 gb_9 + NN7 NH71 gb_2 + NN7 NH72 gb_2 + NC2* NO2* gb_20 + NC2* NC3* gb_26 + NO2* NH2* gb_1 + NC3* NO3* gb_20 + NO3* NH3* gb_1 + [ exclusions ] +; ai aj + AC1* AN3 + AC1* AC5 + AC1* AN7 + AN9 AC2 + AN9 AC6 + AC4 AN1 + AC4 AN6 + AN3 AC6 + AN3 AN7 + AN3 AC8 + AC2 AN6 + AC2 AC5 + AN1 AN7 + AC6 AC8 + AN6 AN7 + AO2* AH8* + AO6* AH8* + AO7* AH8* + NC1* NC3 + NC1* NC5 + NN1 NC4 + NN1 NC7 + NC6 NC3 + NC2 NC5 + NC5 NC7 + [ angles ] +; ai aj ak gromos type + AO1P AP AO2P ga_29 + AO1P AP AO5* ga_14 + AO1P AP O3P ga_14 + AO2P AP AO5* ga_14 + AO2P AP O3P ga_14 + AO5* AP O3P ga_5 + AP AO5* AC5* ga_26 + AP O3P NP ga_26 + O3P NP NO1P ga_14 + O3P NP NO2P ga_14 + O3P NP NO5* ga_5 + NO1P NP NO2P ga_29 + NO1P NP NO5* ga_14 + NO2P NP NO5* ga_14 + NP NO5* NC5* ga_26 + AO5* AC5* AC4* ga_9 + AC5* AC4* AO4* ga_9 + AC5* AC4* AC3* ga_8 + AO4* AC4* AC3* ga_9 + AC4* AO4* AC1* ga_10 + AO4* AC1* AN9 ga_9 + AO4* AC1* AC2* ga_9 + AN9 AC1* AC2* ga_9 + AC1* AN9 AC4 ga_37 + AC1* AN9 AC8 ga_37 + AC4 AN9 AC8 ga_7 + AN9 AC4 AN3 ga_39 + AN9 AC4 AC5 ga_7 + AN3 AC4 AC5 ga_27 + AC4 AN3 AC2 ga_27 + AN3 AC2 AN1 ga_27 + AC2 AN1 AC6 ga_27 + AN1 AC6 AN6 ga_27 + AN1 AC6 AC5 ga_27 + AN6 AC6 AC5 ga_27 + AC6 AN6 AH61 ga_23 + AC6 AN6 AH62 ga_23 + AH61 AN6 AH62 ga_24 + AC4 AC5 AC6 ga_27 + AC4 AC5 AN7 ga_7 + AC6 AC5 AN7 ga_39 + AC5 AN7 AC8 ga_7 + AN9 AC8 AN7 ga_7 + AC1* AC2* AO2* ga_9 + AC1* AC2* AC3* ga_8 + AO2* AC2* AC3* ga_9 + AC2* AO2* AP2* ga_26 + AO2* AP2* AO6* ga_14 + AO2* AP2* AO7* ga_14 + AO2* AP2* AO8* ga_5 + AO6* AP2* AO7* ga_29 + AO6* AP2* AO8* ga_14 + AO7* AP2* AO8* ga_14 + AP2* AO8* AH8* ga_12 + AC4* AC3* AC2* ga_8 + AC4* AC3* AO3* ga_9 + AC2* AC3* AO3* ga_9 + AC3* AO3* AH3* ga_12 + NO5* NC5* NC4* ga_9 + NC5* NC4* NO4* ga_9 + NC5* NC4* NC3* ga_8 + NO4* NC4* NC3* ga_9 + NC4* NO4* NC1* ga_10 + NO4* NC1* NN1 ga_9 + NO4* NC1* NC2* ga_9 + NN1 NC1* NC2* ga_8 + NC1* NN1 NC6 ga_27 + NC1* NN1 NC2 ga_27 + NC6 NN1 NC2 ga_27 + NN1 NC6 NC5 ga_27 + NN1 NC2 NC3 ga_27 + NC2 NC3 NC4 ga_27 + NC2 NC3 NC7 ga_27 + NC4 NC3 NC7 ga_27 + NC3 NC4 NC5 ga_27 + NC6 NC5 NC4 ga_27 + NC3 NC7 NO7 ga_30 + NC3 NC7 NN7 ga_19 + NO7 NC7 NN7 ga_33 + NC7 NN7 NH71 ga_23 + NC7 NN7 NH72 ga_23 + NH71 NN7 NH72 ga_24 + NC1* NC2* NO2* ga_9 + NC1* NC2* NC3* ga_8 + NO2* NC2* NC3* ga_9 + NC2* NO2* NH2* ga_12 + NC4* NC3* NC2* ga_8 + NC4* NC3* NO3* ga_9 + NC2* NC3* NO3* ga_9 + NC3* NO3* NH3* ga_12 + [ impropers ] +; ai aj ak al gromos type + AC1* AC4 AC8 AN9 gi_1 + AN9 AC4 AC5 AN7 gi_1 + AC4 AN9 AN3 AC5 gi_1 + AC4 AN9 AC8 AN7 gi_1 + AC4 AN3 AC2 AN1 gi_1 + AC4 AC5 AN7 AC8 gi_1 + AN3 AC4 AC5 AC6 gi_1 + AN3 AC2 AN1 AC6 gi_1 + AC2 AN1 AC6 AC5 gi_1 + AN1 AC6 AC5 AC4 gi_1 + AN6 AN1 AC5 AC6 gi_1 + AN6 AH61 AH62 AC6 gi_1 + AC5 AC4 AN3 AC2 gi_1 + AC5 AC6 AN7 AC4 gi_1 + AC5 AN7 AC8 AN9 gi_1 + AC8 AN9 AC4 AC5 gi_1 + AC2* AO4* AN9 AC1* gi_2 + AC2* AO2* AC3* AC1* gi_2 + AC3* AC5* AO4* AC4* gi_2 + AC3* AC2* AO3* AC4* gi_2 + NN1 NC6 NC2 NC1* gi_1 + NN1 NC6 NC5 NC4 gi_1 + NN1 NC2 NC3 NC4 gi_1 + NC6 NN1 NC2 NC3 gi_1 + NC2 NN1 NC6 NC5 gi_1 + NC2 NC3 NC4 NC5 gi_1 + NC3 NC4 NC5 NC6 gi_1 + NC7 NC2 NC4 NC3 gi_1 + NC7 NO7 NN7 NC3 gi_1 + NN7 NH71 NH72 NC7 gi_1 + NC2* NO4* NN1 NC1* gi_2 + NC2* NO2* NC3* NC1* gi_2 + NC3* NC5* NO4* NC4* gi_2 + NC3* NC2* NO3* NC4* gi_2 + [ dihedrals ] +; ai aj ak al gromos type + O3P AP AO5* AC5* gd_19 + O3P AP AO5* AC5* gd_22 + AO5* AP O3P NP gd_19 + AO5* AP O3P NP gd_22 + AP AO5* AC5* AC4* gd_29 + AP O3P NP NO5* gd_19 + AP O3P NP NO5* gd_22 + O3P NP NO5* NC5* gd_19 + O3P NP NO5* NC5* gd_22 + NP NO5* NC5* NC4* gd_29 + AO5* AC5* AC4* AO4* gd_18 + AO5* AC5* AC4* AC3* gd_17 + AO5* AC5* AC4* AC3* gd_34 + AC3* AC4* AO4* AC1* gd_29 + AC5* AC4* AC3* AC2* gd_34 + AC5* AC4* AC3* AO3* gd_17 + AO4* AC4* AC3* AC2* gd_17 + AO4* AC4* AC3* AO3* gd_18 + AC4* AO4* AC1* AC2* gd_29 + AO4* AC1* AN9 AC4 gd_16 + AO4* AC1* AC2* AO2* gd_18 + AO4* AC1* AC2* AC3* gd_17 + AO4* AC1* AC2* AC3* gd_34 + AN9 AC1* AC2* AO2* gd_17 + AC5 AC6 AN6 AH61 gd_14 + AC1* AC2* AO2* AP2* gd_23 + AC1* AC2* AC3* AC4* gd_34 + AC1* AC2* AC3* AO3* gd_17 + AO2* AC2* AC3* AC4* gd_17 + AO2* AC2* AC3* AO3* gd_18 + AC2* AO2* AP2* AO8* gd_19 + AC2* AO2* AP2* AO8* gd_22 + AO2* AP2* AO8* AH8* gd_19 + AO2* AP2* AO8* AH8* gd_22 + AC4* AC3* AO3* AH3* gd_23 + NO5* NC5* NC4* NO4* gd_18 + NO5* NC5* NC4* NC3* gd_17 + NO5* NC5* NC4* NC3* gd_34 + NC3* NC4* NO4* NC1* gd_29 + NC5* NC4* NC3* NC2* gd_34 + NC5* NC4* NC3* NO3* gd_17 + NO4* NC4* NC3* NC2* gd_17 + NO4* NC4* NC3* NO3* gd_18 + NC4* NO4* NC1* NC2* gd_29 + NO4* NC1* NN1 NC2 gd_16 + NO4* NC1* NC2* NO2* gd_18 + NO4* NC1* NC2* NC3* gd_17 + NO4* NC1* NC2* NC3* gd_34 + NN1 NC1* NC2* NO2* gd_17 + NC2 NC3 NC7 NN7 gd_10 + NC3 NC7 NN7 NH71 gd_14 + NC1* NC2* NO2* NH2* gd_23 + NC1* NC2* NC3* NC4* gd_34 + NC1* NC2* NC3* NO3* gd_17 + NO2* NC2* NC3* NC4* gd_17 + NO2* NC2* NC3* NO3* gd_18 + NC4* NC3* NO3* NH3* gd_23 + +[ NDPHN ] + [ atoms ] + AP P 1.02000 0 + AO1P OA -0.54800 0 + AH1P H 0.39800 0 + AO2P O -0.38000 0 + AO5* OA -0.36000 0 + O3P OA -0.26000 1 + NP P 1.02000 1 + NO1P OA -0.54800 1 + NH1P H 0.39800 1 + NO2P O -0.38000 1 + NO5* OA -0.36000 1 + AC5* CH2 0.00000 2 + AC4* CH1 0.16000 3 + AO4* OA -0.36000 3 + AC1* CH1 0.20000 3 + AN9 NR -0.20000 4 + AC4 C 0.20000 4 + AN3 NR -0.36000 5 + AC2 CR1 0.36000 5 + AN1 NR -0.36000 6 + AC6 C 0.36000 6 + AN6 NT -0.83000 7 + AH61 H 0.41500 7 + AH62 H 0.41500 7 + AC5 C 0.00000 8 + AN7 NR -0.36000 8 + AC8 CR1 0.36000 8 + AC2* CH1 0.15000 9 + AO2* OA -0.36000 9 + AP2* P 0.89000 9 + AO6* O -0.38000 9 + AO7* OA -0.54800 9 + AH7* H 0.39800 9 + AO8* OA -0.54800 9 + AH8* H 0.39800 9 + AC3* CH1 0.15000 10 + AO3* OA -0.54800 10 + AH3* H 0.39800 10 + NC5* CH2 0.00000 11 + NC4* CH1 0.16000 12 + NO4* OA -0.36000 12 + NC1* CH1 0.20000 12 + NN1 NR -0.20000 13 + NC6 CR1 0.20000 13 + NC2 CR1 0.00000 13 + NC3 C 0.00000 13 + NC4 CH2 0.00000 13 + NC5 CR1 0.00000 13 + NC7 C 0.38000 14 + NO7 O -0.38000 14 + NN7 NT -0.83000 15 + NH71 H 0.41500 15 + NH72 H 0.41500 15 + NC2* CH1 0.15000 16 + NO2* OA -0.54800 16 + NH2* H 0.39800 16 + NC3* CH1 0.15000 17 + NO3* OA -0.54800 17 + NH3* H 0.39800 17 + [ bonds ] + AP AO1P gb_28 + AP AO2P gb_24 + AP AO5* gb_28 + AP O3P gb_28 + AO1P AH1P gb_1 + AO5* AC5* gb_20 + O3P NP gb_28 + NP NO1P gb_28 + NP NO2P gb_24 + NP NO5* gb_28 + NO1P NH1P gb_1 + NO5* NC5* gb_20 + AC5* AC4* gb_26 + AC4* AO4* gb_20 + AC4* AC3* gb_26 + AO4* AC1* gb_20 + AC1* AN9 gb_22 + AC1* AC2* gb_26 + AN9 AC4 gb_10 + AN9 AC8 gb_10 + AC4 AN3 gb_12 + AC4 AC5 gb_16 + AN3 AC2 gb_7 + AC2 AN1 gb_7 + AN1 AC6 gb_12 + AC6 AN6 gb_9 + AC6 AC5 gb_16 + AN6 AH61 gb_2 + AN6 AH62 gb_2 + AC5 AN7 gb_10 + AN7 AC8 gb_10 + AC2* AO2* gb_20 + AC2* AC3* gb_26 + AO2* AP2* gb_28 + AP2* AO6* gb_24 + AP2* AO7* gb_28 + AP2* AO8* gb_28 + AO7* AH7* gb_1 + AO8* AH8* gb_1 + AC3* AO3* gb_20 + AO3* AH3* gb_1 + NC5* NC4* gb_26 + NC4* NO4* gb_20 + NC4* NC3* gb_26 + NO4* NC1* gb_20 + NC1* NN1 gb_23 + NC1* NC2* gb_26 + NN1 NC6 gb_17 + NN1 NC2 gb_17 + NC6 NC5 gb_16 + NC2 NC3 gb_16 + NC3 NC4 gb_15 + NC3 NC7 gb_27 + NC4 NC5 gb_15 + NC7 NO7 gb_5 + NC7 NN7 gb_9 + NN7 NH71 gb_2 + NN7 NH72 gb_2 + NC2* NO2* gb_20 + NC2* NC3* gb_26 + NO2* NH2* gb_1 + NC3* NO3* gb_20 + NO3* NH3* gb_1 + [ exclusions ] +; ai aj + AH1P AO2P + AH1P AO5* + AH1P O3P + O3P NH1P + NH1P NO2P + NH1P NO5* + AC1* AN3 + AC1* AC5 + AC1* AN7 + AN9 AC2 + AN9 AC6 + AC4 AN1 + AC4 AN6 + AN3 AC6 + AN3 AN7 + AN3 AC8 + AC2 AN6 + AC2 AC5 + AN1 AN7 + AC6 AC8 + AN6 AN7 + AO2* AH7* + AO2* AH8* + AO6* AH7* + AO6* AH8* + AO7* AH8* + AH7* AO8* + AH7* AH8* + NC1* NC3 + NC1* NC5 + NN1 NC4 + NN1 NC7 + NC6 NC3 + NC2 NC5 + NC5 NC7 + [ angles ] +; ai aj ak gromos type + AO1P AP AO2P ga_14 + AO1P AP AO5* ga_14 + AO1P AP O3P ga_14 + AO2P AP AO5* ga_14 + AO2P AP O3P ga_14 + AO5* AP O3P ga_14 + AP AO1P AH1P ga_12 + AP AO5* AC5* ga_26 + AP O3P NP ga_26 + O3P NP NO1P ga_14 + O3P NP NO2P ga_14 + O3P NP NO5* ga_14 + NO1P NP NO2P ga_14 + NO1P NP NO5* ga_14 + NO2P NP NO5* ga_14 + NP NO1P NH1P ga_12 + NP NO5* NC5* ga_26 + AO5* AC5* AC4* ga_9 + AC5* AC4* AO4* ga_9 + AC5* AC4* AC3* ga_8 + AO4* AC4* AC3* ga_9 + AC4* AO4* AC1* ga_10 + AO4* AC1* AN9 ga_9 + AO4* AC1* AC2* ga_9 + AN9 AC1* AC2* ga_9 + AC1* AN9 AC4 ga_37 + AC1* AN9 AC8 ga_37 + AC4 AN9 AC8 ga_7 + AN9 AC4 AN3 ga_39 + AN9 AC4 AC5 ga_7 + AN3 AC4 AC5 ga_27 + AC4 AN3 AC2 ga_27 + AN3 AC2 AN1 ga_27 + AC2 AN1 AC6 ga_27 + AN1 AC6 AN6 ga_27 + AN1 AC6 AC5 ga_27 + AN6 AC6 AC5 ga_27 + AC6 AN6 AH61 ga_23 + AC6 AN6 AH62 ga_23 + AH61 AN6 AH62 ga_24 + AC4 AC5 AC6 ga_27 + AC4 AC5 AN7 ga_7 + AC6 AC5 AN7 ga_39 + AC5 AN7 AC8 ga_7 + AN9 AC8 AN7 ga_7 + AC1* AC2* AO2* ga_9 + AC1* AC2* AC3* ga_8 + AO2* AC2* AC3* ga_9 + AC2* AO2* AP2* ga_26 + AO2* AP2* AO6* ga_14 + AO2* AP2* AO7* ga_14 + AO2* AP2* AO8* ga_14 + AO6* AP2* AO7* ga_14 + AO6* AP2* AO8* ga_14 + AO7* AP2* AO8* ga_14 + AP2* AO7* AH7* ga_12 + AP2* AO8* AH8* ga_12 + AC4* AC3* AC2* ga_8 + AC4* AC3* AO3* ga_9 + AC2* AC3* AO3* ga_9 + AC3* AO3* AH3* ga_12 + NO5* NC5* NC4* ga_9 + NC5* NC4* NO4* ga_9 + NC5* NC4* NC3* ga_8 + NO4* NC4* NC3* ga_9 + NC4* NO4* NC1* ga_10 + NO4* NC1* NN1 ga_9 + NO4* NC1* NC2* ga_9 + NN1 NC1* NC2* ga_8 + NC1* NN1 NC6 ga_27 + NC1* NN1 NC2 ga_27 + NC6 NN1 NC2 ga_27 + NN1 NC6 NC5 ga_27 + NN1 NC2 NC3 ga_27 + NC2 NC3 NC4 ga_27 + NC2 NC3 NC7 ga_27 + NC4 NC3 NC7 ga_27 + NC3 NC4 NC5 ga_27 + NC6 NC5 NC4 ga_27 + NC3 NC7 NO7 ga_30 + NC3 NC7 NN7 ga_19 + NO7 NC7 NN7 ga_33 + NC7 NN7 NH71 ga_23 + NC7 NN7 NH72 ga_23 + NH71 NN7 NH72 ga_24 + NC1* NC2* NO2* ga_9 + NC1* NC2* NC3* ga_8 + NO2* NC2* NC3* ga_9 + NC2* NO2* NH2* ga_12 + NC4* NC3* NC2* ga_8 + NC4* NC3* NO3* ga_9 + NC2* NC3* NO3* ga_9 + NC3* NO3* NH3* ga_12 + [ impropers ] +; ai aj ak al gromos type + AC1* AC4 AC8 AN9 gi_1 + AN9 AC4 AC5 AN7 gi_1 + AC4 AN9 AN3 AC5 gi_1 + AC4 AN9 AC8 AN7 gi_1 + AC4 AN3 AC2 AN1 gi_1 + AC4 AC5 AN7 AC8 gi_1 + AN3 AC4 AC5 AC6 gi_1 + AN3 AC2 AN1 AC6 gi_1 + AC2 AN1 AC6 AC5 gi_1 + AN1 AC6 AC5 AC4 gi_1 + AN6 AN1 AC5 AC6 gi_1 + AN6 AH61 AH62 AC6 gi_1 + AC5 AC4 AN3 AC2 gi_1 + AC5 AC6 AN7 AC4 gi_1 + AC5 AN7 AC8 AN9 gi_1 + AC8 AN9 AC4 AC5 gi_1 + AC2* AO4* AN9 AC1* gi_2 + AC2* AO2* AC3* AC1* gi_2 + AC3* AC5* AO4* AC4* gi_2 + AC3* AC2* AO3* AC4* gi_2 + NN1 NC6 NC2 NC1* gi_1 + NN1 NC6 NC5 NC4 gi_1 + NN1 NC2 NC3 NC4 gi_1 + NC6 NN1 NC2 NC3 gi_1 + NC2 NN1 NC6 NC5 gi_1 + NC2 NC3 NC4 NC5 gi_1 + NC3 NC4 NC5 NC6 gi_1 + NC7 NC2 NC4 NC3 gi_1 + NC7 NO7 NN7 NC3 gi_1 + NN7 NH71 NH72 NC7 gi_1 + NC2* NO4* NN1 NC1* gi_2 + NC2* NO2* NC3* NC1* gi_2 + NC3* NC5* NO4* NC4* gi_2 + NC3* NC2* NO3* NC4* gi_2 + [ dihedrals ] +; ai aj ak al gromos type + AO5* AP AO1P AH1P gd_19 + AO5* AP AO1P AH1P gd_22 + O3P AP AO5* AC5* gd_19 + O3P AP AO5* AC5* gd_22 + AO5* AP O3P NP gd_19 + AO5* AP O3P NP gd_22 + AP AO5* AC5* AC4* gd_29 + AP O3P NP NO5* gd_19 + AP O3P NP NO5* gd_22 + NO5* NP NO1P NH1P gd_19 + NO5* NP NO1P NH1P gd_22 + O3P NP NO5* NC5* gd_19 + O3P NP NO5* NC5* gd_22 + NP NO5* NC5* NC4* gd_29 + AO5* AC5* AC4* AO4* gd_18 + AO5* AC5* AC4* AC3* gd_17 + AO5* AC5* AC4* AC3* gd_34 + AC3* AC4* AO4* AC1* gd_29 + AC5* AC4* AC3* AC2* gd_34 + AC5* AC4* AC3* AO3* gd_17 + AO4* AC4* AC3* AC2* gd_17 + AO4* AC4* AC3* AO3* gd_18 + AC4* AO4* AC1* AC2* gd_29 + AO4* AC1* AN9 AC4 gd_16 + AO4* AC1* AC2* AO2* gd_18 + AO4* AC1* AC2* AC3* gd_17 + AO4* AC1* AC2* AC3* gd_34 + AN9 AC1* AC2* AO2* gd_17 + AC5 AC6 AN6 AH61 gd_14 + AC1* AC2* AO2* AP2* gd_23 + AC1* AC2* AC3* AC4* gd_34 + AC1* AC2* AC3* AO3* gd_17 + AO2* AC2* AC3* AC4* gd_17 + AO2* AC2* AC3* AO3* gd_18 + AC2* AO2* AP2* AO8* gd_19 + AC2* AO2* AP2* AO8* gd_22 + AO2* AP2* AO7* AH7* gd_19 + AO2* AP2* AO7* AH7* gd_22 + AO2* AP2* AO8* AH8* gd_19 + AO2* AP2* AO8* AH8* gd_22 + AC4* AC3* AO3* AH3* gd_23 + NO5* NC5* NC4* NO4* gd_18 + NO5* NC5* NC4* NC3* gd_17 + NO5* NC5* NC4* NC3* gd_34 + NC3* NC4* NO4* NC1* gd_29 + NC5* NC4* NC3* NC2* gd_34 + NC5* NC4* NC3* NO3* gd_17 + NO4* NC4* NC3* NC2* gd_17 + NO4* NC4* NC3* NO3* gd_18 + NC4* NO4* NC1* NC2* gd_29 + NO4* NC1* NN1 NC2 gd_16 + NO4* NC1* NC2* NO2* gd_18 + NO4* NC1* NC2* NC3* gd_17 + NO4* NC1* NC2* NC3* gd_34 + NN1 NC1* NC2* NO2* gd_17 + NC2 NC3 NC7 NN7 gd_10 + NC3 NC7 NN7 NH71 gd_14 + NC1* NC2* NO2* NH2* gd_23 + NC1* NC2* NC3* NC4* gd_34 + NC1* NC2* NC3* NO3* gd_17 + NO2* NC2* NC3* NC4* gd_17 + NO2* NC2* NC3* NO3* gd_18 + NC4* NC3* NO3* NH3* gd_23 + +[ GLCA ] + [ atoms ] + C4 CH1 0.23200 0 + C3 CH1 0.23200 1 + O3 OA -0.64200 1 + HO3 H 0.41000 1 + C2 CH1 0.23200 2 + O2 OA -0.64200 2 + HO2 H 0.41000 2 + C6 CH2 0.23200 3 + O6 OA -0.64200 3 + HO6 H 0.41000 3 + C5 CH1 0.37600 4 + O5 OA -0.48000 4 + C1 CH1 0.232 4 + O1 OA -0.360 4 + [ bonds ] + C4 C3 gb_26 + C4 C5 gb_26 + C3 O3 gb_20 + C3 C2 gb_26 + O3 HO3 gb_1 + C2 O2 gb_20 + C2 C1 gb_26 + O2 HO2 gb_1 + C6 O6 gb_20 + C6 C5 gb_26 + O6 HO6 gb_1 + C5 O5 gb_20 + O5 C1 gb_20 + C1 O1 gb_20 + O1 +C4 gb_20 + [ angles ] +; ai aj ak gromos type + -C1 -O1 C4 ga_10 + -O1 C4 C3 ga_9 + -O1 C4 C5 ga_9 + C3 C4 C5 ga_8 + C4 C3 O3 ga_9 + C4 C3 C2 ga_8 + O3 C3 C2 ga_9 + C3 O3 HO3 ga_12 + C3 C2 O2 ga_9 + C3 C2 C1 ga_8 + O2 C2 C1 ga_9 + C2 O2 HO2 ga_12 + O6 C6 C5 ga_9 + C6 O6 HO6 ga_12 + C4 C5 C6 ga_8 + C4 C5 O5 ga_9 + C6 C5 O5 ga_9 + C5 O5 C1 ga_10 + C2 C1 O5 ga_9 + C2 C1 O1 ga_9 + O5 C1 O1 ga_9 + C1 O1 +C4 ga_10 + [ impropers ] +; ai aj ak al gromos type + C4 C6 O5 C5 gi_2 + C3 O3 C2 C4 gi_2 + C5 -O1 C3 C4 gi_2 + C1 C3 O2 C2 gi_2 + C1 O5 O1 C2 gi_2 + [ dihedrals ] +; ai aj ak al gromos type + -C1 -O1 C4 C3 gd_30 + -O1 C4 C3 O3 gd_18 + -O1 C4 C3 C2 gd_17 + C5 C4 C3 O3 gd_17 + C5 C4 C3 C2 gd_34 + -O1 C4 C5 C6 gd_17 + C3 C4 C5 C6 gd_34 + C3 C4 C5 O5 gd_17 + C2 C3 O3 HO3 gd_30 + C4 C3 C2 O2 gd_17 + C4 C3 C2 C1 gd_34 + O3 C3 C2 O2 gd_18 + O3 C3 C2 C1 gd_17 + C1 C2 O2 HO2 gd_30 + C3 C2 C1 O5 gd_17 + C3 C2 C1 O1 gd_17 + C3 C2 C1 O1 gd_34 + O2 C2 C1 O1 gd_18 + C5 C6 O6 HO6 gd_30 + O6 C6 C5 O5 gd_5 + O6 C6 C5 O5 gd_37 + C4 C5 O5 C1 gd_29 + C5 O5 C1 C2 gd_29 + O5 C1 O1 +C4 gd_6 + O5 C1 O1 +C4 gd_28 + +[ GLCB ] + [ atoms ] + C4 CH1 0.23200 0 + C3 CH1 0.23200 1 + O3 OA -0.64200 1 + HO3 H 0.41000 1 + C2 CH1 0.23200 2 + O2 OA -0.64200 2 + HO2 H 0.41000 2 + C6 CH2 0.23200 3 + O6 OA -0.64200 3 + HO6 H 0.41000 3 + C5 CH1 0.37600 4 + O5 OA -0.48000 4 + C1 CH1 0.232 4 + O1 OA -0.360 4 + [ bonds ] + C4 C3 gb_26 + C4 C5 gb_26 + C3 O3 gb_20 + C3 C2 gb_26 + O3 HO3 gb_1 + C2 O2 gb_20 + C2 C1 gb_26 + O2 HO2 gb_1 + C6 O6 gb_20 + C6 C5 gb_26 + O6 HO6 gb_1 + C5 O5 gb_20 + O5 C1 gb_20 + C1 O1 gb_20 + O1 +C4 gb_20 + [ angles ] +; ai aj ak gromos type + -C1 -O1 C4 ga_10 + -O1 C4 C3 ga_9 + -O1 C4 C5 ga_9 + C3 C4 C5 ga_8 + C4 C3 O3 ga_9 + C4 C3 C2 ga_8 + O3 C3 C2 ga_9 + C3 O3 HO3 ga_12 + C3 C2 O2 ga_9 + C3 C2 C1 ga_8 + O2 C2 C1 ga_9 + C2 O2 HO2 ga_12 + O6 C6 C5 ga_9 + C6 O6 HO6 ga_12 + C4 C5 C6 ga_8 + C4 C5 O5 ga_9 + C6 C5 O5 ga_9 + C5 O5 C1 ga_10 + C2 C1 O5 ga_9 + C2 C1 O1 ga_9 + O5 C1 O1 ga_9 + C1 O1 +C4 ga_10 + [ impropers ] +; ai aj ak al gromos type + C4 C6 O5 C5 gi_2 + C3 O3 C2 C4 gi_2 + C2 O5 O1 C1 gi_2 + C5 -O1 C3 C4 gi_2 + C1 C3 O2 C2 gi_2 + [ dihedrals ] +; ai aj ak al gromos type + -C1 -O1 C4 C3 gd_30 + -O1 C4 C3 O3 gd_18 + -O1 C4 C3 C2 gd_17 + C5 C4 C3 O3 gd_17 + C5 C4 C3 C2 gd_34 + -O1 C4 C5 C6 gd_17 + C3 C4 C5 C6 gd_34 + C3 C4 C5 O5 gd_17 + C2 C3 O3 HO3 gd_30 + C4 C3 C2 O2 gd_17 + C4 C3 C2 C1 gd_34 + O3 C3 C2 O2 gd_18 + O3 C3 C2 C1 gd_17 + C1 C2 O2 HO2 gd_30 + C3 C2 C1 O5 gd_17 + C3 C2 C1 O1 gd_17 + C3 C2 C1 O1 gd_34 + O2 C2 C1 O1 gd_18 + C5 C6 O6 HO6 gd_30 + O6 C6 C5 O5 gd_5 + O6 C6 C5 O5 gd_37 + C4 C5 O5 C1 gd_29 + C5 O5 C1 C2 gd_29 + O5 C1 O1 +C4 gd_2 + O5 C1 O1 +C4 gd_32 + +[ GALA ] + [ atoms ] + C4 CH1 0.23200 0 + C3 CH1 0.23200 1 + O3 OA -0.64200 1 + HO3 H 0.41000 1 + C2 CH1 0.23200 2 + O2 OA -0.64200 2 + HO2 H 0.41000 2 + C6 CH2 0.23200 3 + O6 OA -0.64200 3 + HO6 H 0.41000 3 + C5 CH1 0.37600 4 + O5 OA -0.48000 4 + C1 CH1 0.232 4 + O1 OA -0.360 4 + [ bonds ] + C4 C3 gb_26 + C4 C5 gb_26 + C3 O3 gb_20 + C3 C2 gb_26 + O3 HO3 gb_1 + C2 O2 gb_20 + C2 C1 gb_26 + O2 HO2 gb_1 + C6 O6 gb_20 + C6 C5 gb_26 + O6 HO6 gb_1 + C5 O5 gb_20 + O5 C1 gb_20 + C1 O1 gb_20 + O1 +C4 gb_20 + [ angles ] +; ai aj ak gromos type + -C1 -O1 C4 ga_10 + -O1 C4 C3 ga_9 + -O1 C4 C5 ga_9 + C3 C4 C5 ga_8 + C4 C3 O3 ga_9 + C4 C3 C2 ga_8 + O3 C3 C2 ga_9 + C3 O3 HO3 ga_12 + C3 C2 O2 ga_9 + C3 C2 C1 ga_8 + O2 C2 C1 ga_9 + C2 O2 HO2 ga_12 + O6 C6 C5 ga_9 + C6 O6 HO6 ga_12 + C4 C5 C6 ga_8 + C4 C5 O5 ga_9 + C6 C5 O5 ga_9 + C5 O5 C1 ga_10 + C2 C1 O5 ga_9 + C2 C1 O1 ga_9 + O5 C1 O1 ga_9 + C1 O1 +C4 ga_10 + [ impropers ] +; ai aj ak al gromos type + C4 -O1 C3 C5 gi_2 + C4 C6 O5 C5 gi_2 + C3 O3 C2 C4 gi_2 + C1 C3 O2 C2 gi_2 + C1 O5 O1 C2 gi_2 + [ dihedrals ] +; ai aj ak al gromos type + -C1 -O1 C4 C3 gd_30 + -O1 C4 C3 O3 gd_18 + -O1 C4 C3 C2 gd_17 + C5 C4 C3 O3 gd_17 + C5 C4 C3 C2 gd_34 + -O1 C4 C5 C6 gd_17 + C3 C4 C5 C6 gd_34 + C3 C4 C5 O5 gd_17 + C2 C3 O3 HO3 gd_30 + C4 C3 C2 O2 gd_17 + C4 C3 C2 C1 gd_34 + O3 C3 C2 O2 gd_18 + O3 C3 C2 C1 gd_17 + C1 C2 O2 HO2 gd_30 + C3 C2 C1 O5 gd_17 + C3 C2 C1 O1 gd_17 + C3 C2 C1 O1 gd_34 + O2 C2 C1 O1 gd_18 + C5 C6 O6 HO6 gd_30 + O6 C6 C5 C4 gd_1 + O6 C6 C5 O5 gd_3 + O6 C6 C5 O5 gd_35 + C4 C5 O5 C1 gd_29 + C5 O5 C1 C2 gd_29 + O5 C1 O1 +C4 gd_6 + O5 C1 O1 +C4 gd_28 + +[ GALB ] + [ atoms ] + C4 CH1 0.23200 0 + C3 CH1 0.23200 1 + O3 OA -0.64200 1 + HO3 H 0.41000 1 + C2 CH1 0.23200 2 + O2 OA -0.64200 2 + HO2 H 0.41000 2 + C6 CH2 0.23200 3 + O6 OA -0.64200 3 + HO6 H 0.41000 3 + C5 CH1 0.37600 4 + O5 OA -0.48000 4 + C1 CH1 0.232 4 + O1 OA -0.360 4 + [ bonds ] + C4 C3 gb_26 + C4 C5 gb_26 + C3 O3 gb_20 + C3 C2 gb_26 + O3 HO3 gb_1 + C2 O2 gb_20 + C2 C1 gb_26 + O2 HO2 gb_1 + C6 O6 gb_20 + C6 C5 gb_26 + O6 HO6 gb_1 + C5 O5 gb_20 + O5 C1 gb_20 + C1 O1 gb_20 + O1 +C4 gb_20 + [ angles ] +; ai aj ak gromos type + -C1 -O1 C4 ga_10 + -O1 C4 C3 ga_9 + -O1 C4 C5 ga_9 + C3 C4 C5 ga_8 + C4 C3 O3 ga_9 + C4 C3 C2 ga_8 + O3 C3 C2 ga_9 + C3 O3 HO3 ga_12 + C3 C2 O2 ga_9 + C3 C2 C1 ga_8 + O2 C2 C1 ga_9 + C2 O2 HO2 ga_12 + O6 C6 C5 ga_9 + C6 O6 HO6 ga_12 + C4 C5 C6 ga_8 + C4 C5 O5 ga_9 + C6 C5 O5 ga_9 + C5 O5 C1 ga_10 + C2 C1 O5 ga_9 + C2 C1 O1 ga_9 + O5 C1 O1 ga_9 + C1 O1 +C4 ga_10 + [ impropers ] +; ai aj ak al gromos type + C4 -O1 C3 C5 gi_2 + C4 C6 O5 C5 gi_2 + C3 O3 C2 C4 gi_2 + C2 O5 O1 C1 gi_2 + C1 C3 O2 C2 gi_2 + [ dihedrals ] +; ai aj ak al gromos type + -C1 -O1 C4 C3 gd_30 + -O1 C4 C3 O3 gd_18 + -O1 C4 C3 C2 gd_17 + C5 C4 C3 O3 gd_17 + C5 C4 C3 C2 gd_34 + -O1 C4 C5 C6 gd_17 + C3 C4 C5 C6 gd_34 + C3 C4 C5 O5 gd_17 + C2 C3 O3 HO3 gd_30 + C4 C3 C2 O2 gd_17 + C4 C3 C2 C1 gd_34 + O3 C3 C2 O2 gd_18 + O3 C3 C2 C1 gd_17 + C1 C2 O2 HO2 gd_30 + C3 C2 C1 O5 gd_17 + C3 C2 C1 O1 gd_17 + C3 C2 C1 O1 gd_34 + O2 C2 C1 O1 gd_18 + C5 C6 O6 HO6 gd_30 + O6 C6 C5 C4 gd_1 + O6 C6 C5 O5 gd_3 + O6 C6 C5 O5 gd_35 + C4 C5 O5 C1 gd_29 + C5 O5 C1 C2 gd_29 + O5 C1 O1 +C4 gd_2 + O5 C1 O1 +C4 gd_32 + +[ MANA ] + [ atoms ] + C4 CH1 0.23200 0 + C3 CH1 0.23200 1 + O3 OA -0.64200 1 + HO3 H 0.41000 1 + C2 CH1 0.23200 2 + O2 OA -0.64200 2 + HO2 H 0.41000 2 + C6 CH2 0.23200 3 + O6 OA -0.64200 3 + HO6 H 0.41000 3 + C5 CH1 0.37600 4 + O5 OA -0.48000 4 + C1 CH1 0.232 4 + O1 OA -0.360 4 + [ bonds ] + C4 C3 gb_26 + C4 C5 gb_26 + C3 O3 gb_20 + C3 C2 gb_26 + O3 HO3 gb_1 + C2 O2 gb_20 + C2 C1 gb_26 + O2 HO2 gb_1 + C6 O6 gb_20 + C6 C5 gb_26 + O6 HO6 gb_1 + C5 O5 gb_20 + O5 C1 gb_20 + C1 O1 gb_20 + O1 +C4 gb_20 + [ angles ] +; ai aj ak gromos type + -C1 -O1 C4 ga_10 + -O1 C4 C3 ga_9 + -O1 C4 C5 ga_9 + C3 C4 C5 ga_8 + C4 C3 O3 ga_9 + C4 C3 C2 ga_8 + O3 C3 C2 ga_9 + C3 O3 HO3 ga_12 + C3 C2 O2 ga_9 + C3 C2 C1 ga_8 + O2 C2 C1 ga_9 + C2 O2 HO2 ga_12 + O6 C6 C5 ga_9 + C6 O6 HO6 ga_12 + C4 C5 C6 ga_8 + C4 C5 O5 ga_9 + C6 C5 O5 ga_9 + C5 O5 C1 ga_10 + C2 C1 O5 ga_9 + C2 C1 O1 ga_9 + O5 C1 O1 ga_9 + C1 O1 +C4 ga_10 + [ impropers ] +; ai aj ak al gromos type + C4 C6 O5 C5 gi_2 + C3 O3 C2 C4 gi_2 + C2 C3 O2 C1 gi_2 + C5 -O1 C3 C4 gi_2 + C1 O5 O1 C2 gi_2 + [ dihedrals ] +; ai aj ak al gromos type + -C1 -O1 C4 C3 gd_30 + -O1 C4 C3 O3 gd_18 + -O1 C4 C3 C2 gd_17 + C5 C4 C3 O3 gd_17 + C5 C4 C3 C2 gd_34 + -O1 C4 C5 C6 gd_17 + C3 C4 C5 C6 gd_34 + C3 C4 C5 O5 gd_17 + C2 C3 O3 HO3 gd_30 + C4 C3 C2 O2 gd_17 + C4 C3 C2 C1 gd_34 + O3 C3 C2 O2 gd_18 + O3 C3 C2 C1 gd_17 + C1 C2 O2 HO2 gd_30 + C3 C2 C1 O5 gd_17 + C3 C2 C1 O1 gd_17 + C3 C2 C1 O1 gd_34 + O2 C2 C1 O1 gd_18 + C5 C6 O6 HO6 gd_30 + O6 C6 C5 O5 gd_5 + O6 C6 C5 O5 gd_37 + C4 C5 O5 C1 gd_29 + C5 O5 C1 C2 gd_29 + O5 C1 O1 +C4 gd_6 + O5 C1 O1 +C4 gd_28 + +[ MANB ] + [ atoms ] + C4 CH1 0.23200 0 + C3 CH1 0.23200 1 + O3 OA -0.64200 1 + HO3 H 0.41000 1 + C2 CH1 0.23200 2 + O2 OA -0.64200 2 + HO2 H 0.41000 2 + C6 CH2 0.23200 3 + O6 OA -0.64200 3 + HO6 H 0.41000 3 + C5 CH1 0.37600 4 + O5 OA -0.48000 4 + C1 CH1 0.232 4 + O1 OA -0.360 4 + [ bonds ] + C4 C3 gb_26 + C4 C5 gb_26 + C3 O3 gb_20 + C3 C2 gb_26 + O3 HO3 gb_1 + C2 O2 gb_20 + C2 C1 gb_26 + O2 HO2 gb_1 + C6 O6 gb_20 + C6 C5 gb_26 + O6 HO6 gb_1 + C5 O5 gb_20 + O5 C1 gb_20 + C1 O1 gb_20 + O1 +C4 gb_20 + [ angles ] +; ai aj ak gromos type + -C1 -O1 C4 ga_10 + -O1 C4 C3 ga_9 + -O1 C4 C5 ga_9 + C3 C4 C5 ga_8 + C4 C3 O3 ga_9 + C4 C3 C2 ga_8 + O3 C3 C2 ga_9 + C3 O3 HO3 ga_12 + C3 C2 O2 ga_9 + C3 C2 C1 ga_8 + O2 C2 C1 ga_9 + C2 O2 HO2 ga_12 + O6 C6 C5 ga_9 + C6 O6 HO6 ga_12 + C4 C5 C6 ga_8 + C4 C5 O5 ga_9 + C6 C5 O5 ga_9 + C5 O5 C1 ga_10 + C2 C1 O5 ga_9 + C2 C1 O1 ga_9 + O5 C1 O1 ga_9 + C1 O1 +C4 ga_10 + [ impropers ] +; ai aj ak al gromos type + C4 C6 O5 C5 gi_2 + C3 O3 C2 C4 gi_2 + C2 C3 O2 C1 gi_2 + C2 O5 O1 C1 gi_2 + C5 -O1 C3 C4 gi_2 + [ dihedrals ] +; ai aj ak al gromos type + -C1 -O1 C4 C3 gd_30 + -O1 C4 C3 O3 gd_18 + -O1 C4 C3 C2 gd_17 + C5 C4 C3 O3 gd_17 + C5 C4 C3 C2 gd_34 + -O1 C4 C5 C6 gd_17 + C3 C4 C5 C6 gd_34 + C3 C4 C5 O5 gd_17 + C2 C3 O3 HO3 gd_30 + C4 C3 C2 O2 gd_17 + C4 C3 C2 C1 gd_34 + O3 C3 C2 O2 gd_18 + O3 C3 C2 C1 gd_17 + C1 C2 O2 HO2 gd_30 + C3 C2 C1 O5 gd_17 + C3 C2 C1 O1 gd_17 + C3 C2 C1 O1 gd_34 + O2 C2 C1 O1 gd_18 + C5 C6 O6 HO6 gd_30 + O6 C6 C5 O5 gd_5 + O6 C6 C5 O5 gd_37 + C4 C5 O5 C1 gd_29 + C5 O5 C1 C2 gd_29 + O5 C1 O1 +C4 gd_2 + O5 C1 O1 +C4 gd_32 + +[ TRH ] + [ atoms ] + HO4 H 0.41000 0 + O4 OA -0.64200 0 + C4 CH1 0.23200 0 + C3 CH1 0.23200 1 + O3 OA -0.64200 1 + HO3 H 0.41000 1 + C2 CH1 0.23200 2 + O2 OA -0.64200 2 + HO2 H 0.41000 2 + C6 CH1 0.23200 3 + O6 OA -0.64200 3 + HO6 H 0.41000 3 + C5 CH1 0.37800 4 + O5 OA -0.45000 4 + C1 CH1 0.24200 4 + O1 OA -0.34000 4 + C1' CH1 0.24200 4 + O5' OA -0.45000 4 + C5' CH1 0.37800 4 + C4' CH1 0.27500 5 + O4' OA -0.60000 5 + HO4' H 0.47000 5 + C3' CH1 0.23200 6 + O3' OA -0.64200 6 + HO3' H 0.41000 6 + C2' CH1 0.23200 7 + O2' OA -0.64200 7 + HO2' H 0.41000 7 + C6' CH1 0.23200 8 + O6' OA -0.64200 8 + HO6' H 0.41000 8 + [ bonds ] + HO4 O4 gb_1 + O4 C4 gb_20 + C4 C3 gb_26 + C4 C5 gb_26 + C3 O3 gb_20 + C3 C2 gb_26 + O3 HO3 gb_1 + C2 O2 gb_20 + C2 C1 gb_26 + O2 HO2 gb_1 + C6 O6 gb_20 + C6 C5 gb_26 + O6 HO6 gb_1 + C5 O5 gb_20 + O5 C1 gb_20 + C1 O1 gb_20 + O1 C1' gb_20 + C1' O5' gb_20 + C1' C2' gb_26 + O5' C5' gb_20 + C5' C4' gb_26 + C5' C6' gb_26 + C4' O4' gb_20 + C4' C3' gb_26 + O4' HO4' gb_1 + C3' O3' gb_20 + C3' C2' gb_26 + O3' HO3' gb_1 + C2' O2' gb_20 + O2' HO2' gb_1 + C6' O6' gb_20 + O6' HO6' gb_1 + [ angles ] +; ai aj ak gromos type + HO4 O4 C4 ga_12 + O4 C4 C3 ga_9 + O4 C4 C5 ga_9 + C3 C4 C5 ga_8 + C4 C3 O3 ga_9 + C4 C3 C2 ga_8 + O3 C3 C2 ga_9 + C3 O3 HO3 ga_12 + C3 C2 O2 ga_9 + C3 C2 C1 ga_8 + O2 C2 C1 ga_9 + C2 O2 HO2 ga_12 + O6 C6 C5 ga_9 + C6 O6 HO6 ga_12 + C4 C5 C6 ga_8 + C4 C5 O5 ga_9 + C6 C5 O5 ga_9 + C5 O5 C1 ga_10 + C2 C1 O5 ga_9 + C2 C1 O1 ga_9 + O5 C1 O1 ga_9 + C1 O1 C1' ga_10 + O1 C1' O5' ga_9 + O1 C1' C2' ga_9 + O5' C1' C2' ga_9 + C1' O5' C5' ga_10 + O5' C5' C4' ga_9 + O5' C5' C6' ga_9 + C4' C5' C6' ga_8 + C5' C4' O4' ga_9 + C5' C4' C3' ga_8 + O4' C4' C3' ga_9 + C4' O4' HO4' ga_12 + C4' C3' O3' ga_9 + C4' C3' C2' ga_8 + O3' C3' C2' ga_9 + C3' O3' HO3' ga_12 + C1' C2' C3' ga_8 + C1' C2' O2' ga_9 + C3' C2' O2' ga_9 + C2' O2' HO2' ga_12 + C5' C6' O6' ga_9 + C6' O6' HO6' ga_12 + [ impropers ] +; ai aj ak al gromos type + C4 C6 O5 C5 gi_2 + C3 O3 C2 C4 gi_2 + C5 O4 C3 C4 gi_2 + C1 C3 O2 C2 gi_2 + C1 O5 O1 C2 gi_2 + C1' C3' O2' C2' gi_2 + C5' O5' C6' C4' gi_2 + C5' O4' C3' C4' gi_2 + C3' O3' C2' C4' gi_2 + C2' O1 O5' C1' gi_2 + [ dihedrals ] +; ai aj ak al gromos type + HO4 O4 C4 C3 gd_30 + O4 C4 C3 O3 gd_18 + O4 C4 C3 C2 gd_17 + C5 C4 C3 O3 gd_17 + C5 C4 C3 C2 gd_34 + O4 C4 C5 C6 gd_17 + C3 C4 C5 C6 gd_34 + C3 C4 C5 O5 gd_17 + C2 C3 O3 HO3 gd_30 + C4 C3 C2 O2 gd_17 + C4 C3 C2 C1 gd_34 + O3 C3 C2 O2 gd_18 + O3 C3 C2 C1 gd_17 + C1 C2 O2 HO2 gd_30 + C3 C2 C1 O5 gd_17 + C3 C2 C1 O1 gd_17 + C3 C2 C1 O1 gd_34 + O2 C2 C1 O1 gd_18 + C5 C6 O6 HO6 gd_30 + O6 C6 C5 C5 gd_5 + O6 C6 C5 O5 gd_37 + C4 C5 O5 C1 gd_29 + C2' C5 O3' O3' gd_30 + C5 O5 C1 C2 gd_29 + O5 C1 O1 C1' gd_6 + O5 C1 O1 C1' gd_28 + C1 O1 C1' O5' gd_6 + C1 O1 C1' O5' gd_28 + C2' C1' O5' C5' gd_29 + O1 C1' C2' C3' gd_17 + O1 C1' C2' C3' gd_34 + O1 C1' C2' O2' gd_18 + O5' C1' C2' C3' gd_17 + C1' O5' C5' C4' gd_29 + O5' C5' C4' C3' gd_17 + C6' C5' C4' O4' gd_17 + C6' C5' C4' C3' gd_34 + O5' C5' C6' O6' gd_5 + O5' C5' C6' O6' gd_37 + C3' C4' O4' HO4' gd_30 + C5' C4' C3' O3' gd_17 + C5' C4' C3' C2' gd_34 + O4' C4' C3' C2' gd_17 + C4' O4' C3' O3' gd_18 + C4' C3' C2' C1' gd_34 + C4' C3' C2' O2' gd_17 + O3' C3' C2' C1' gd_17 + O3' C3' C2' O2' gd_18 + C1' C2' O2' HO2' gd_30 + C5' C6' O6' HO6' gd_30 + +[ UGLB ] + [ atoms ] + C4 CH1 0.23200 0 + C3 CH1 0.23200 1 + O3 OA -0.64200 1 + HO3 H 0.41000 1 + C2 CH1 0.23200 2 + O2 OA -0.64200 2 + HO2 H 0.41000 2 + C6 C 0.36000 3 + O61 OM -0.68000 3 + O62 OM -0.68000 3 + C5 CH1 0.37600 4 + O5 OA -0.48000 4 + C1 CH1 0.232 4 + O1 OA -0.360 4 + [ bonds ] + C4 C3 gb_26 + C4 C5 gb_26 + C3 O3 gb_20 + C3 C2 gb_26 + O3 HO3 gb_1 + C2 O2 gb_20 + C2 C1 gb_26 + O2 HO2 gb_1 + C6 O61 gb_6 + C6 O62 gb_6 + C6 C5 gb_27 + C5 O5 gb_20 + O5 C1 gb_20 + C1 O1 gb_20 + O1 +C4 gb_20 + [ angles ] +; ai aj ak gromos type + -C1 -O1 C4 ga_10 + -O1 C4 C3 ga_9 + -O1 C4 C5 ga_9 + C3 C4 C5 ga_8 + C4 C3 O3 ga_9 + C4 C3 C2 ga_8 + O3 C3 C2 ga_9 + C3 O3 HO3 ga_12 + C3 C2 O2 ga_9 + C3 C2 C1 ga_8 + O2 C2 C1 ga_9 + C2 O2 HO2 ga_12 + O61 C6 O62 ga_38 + O61 C6 C5 ga_22 + O62 C6 C5 ga_22 + C4 C5 C6 ga_8 + C4 C5 O5 ga_9 + C6 C5 O5 ga_9 + C5 O5 C1 ga_10 + C2 C1 O5 ga_9 + C2 C1 O1 ga_9 + O5 C1 O1 ga_9 + C1 O1 +C4 ga_10 + [ impropers ] +; ai aj ak al gromos type + C4 C6 O5 C5 gi_2 + C3 O3 C2 C4 gi_2 + C2 O5 O1 C1 gi_2 + C6 O61 O62 C5 gi_1 + C5 -O1 C3 C4 gi_2 + C1 C3 O2 C2 gi_2 + [ dihedrals ] +; ai aj ak al gromos type + -C1 -O1 C4 C3 gd_30 + -O1 C4 C3 O3 gd_18 + -O1 C4 C3 C2 gd_17 + C5 C4 C3 O3 gd_17 + C5 C4 C3 C2 gd_34 + -O1 C4 C5 C6 gd_17 + C3 C4 C5 C6 gd_34 + C3 C4 C5 O5 gd_17 + C2 C3 O3 HO3 gd_30 + C4 C3 C2 O2 gd_17 + C4 C3 C2 C1 gd_34 + O3 C3 C2 O2 gd_18 + O3 C3 C2 C1 gd_17 + C1 C2 O2 HO2 gd_30 + C3 C2 C1 O5 gd_17 + C3 C2 C1 O1 gd_17 + C3 C2 C1 O1 gd_34 + O2 C2 C1 O1 gd_18 + O61 C6 C5 O5 gd_40 + C4 C5 O5 C1 gd_29 + C5 O5 C1 C2 gd_29 + O5 C1 O1 +C4 gd_2 + O5 C1 O1 +C4 gd_32 + +[ UMNB ] + [ atoms ] + C4 CH1 0.23200 0 + C3 CH1 0.23200 1 + O3 OA -0.64200 1 + HO3 H 0.41000 1 + C2 CH1 0.23200 2 + O2 OA -0.64200 2 + HO2 H 0.41000 2 + C6 C 0.36000 3 + O61 OM -0.68000 3 + O62 OM -0.68000 3 + C5 CH1 0.37600 4 + O5 OA -0.48000 4 + C1 CH1 0.232 4 + O1 OA -0.360 4 + [ bonds ] + C4 C3 gb_26 + C4 C5 gb_26 + C3 O3 gb_20 + C3 C2 gb_26 + O3 HO3 gb_1 + C2 O2 gb_20 + C2 C1 gb_26 + O2 HO2 gb_1 + C6 O61 gb_6 + C6 O62 gb_6 + C6 C5 gb_27 + C5 O5 gb_20 + O5 C1 gb_20 + C1 O1 gb_20 + O1 +C4 gb_20 + [ angles ] +; ai aj ak gromos type + -C1 -O1 C4 ga_10 + -O1 C4 C3 ga_9 + -O1 C4 C5 ga_9 + C3 C4 C5 ga_8 + C4 C3 O3 ga_9 + C4 C3 C2 ga_8 + O3 C3 C2 ga_9 + C3 O3 HO3 ga_12 + C3 C2 O2 ga_9 + C3 C2 C1 ga_8 + O2 C2 C1 ga_9 + C2 O2 HO2 ga_12 + O61 C6 O62 ga_38 + O61 C6 C5 ga_22 + O62 C6 C5 ga_22 + C4 C5 C6 ga_8 + C4 C5 O5 ga_9 + C6 C5 O5 ga_9 + C5 O5 C1 ga_10 + C2 C1 O5 ga_9 + C2 C1 O1 ga_9 + O5 C1 O1 ga_9 + C1 O1 +C4 ga_10 + [ impropers ] +; ai aj ak al gromos type + C4 C6 O5 C5 gi_2 + C3 O3 C2 C4 gi_2 + C2 C3 O2 C1 gi_2 + C2 O5 O1 C1 gi_2 + C6 O61 O62 C5 gi_1 + C5 -O1 C3 C4 gi_2 + [ dihedrals ] +; ai aj ak al gromos type + -C1 -O1 C4 C3 gd_30 + -O1 C4 C3 O3 gd_18 + -O1 C4 C3 C2 gd_17 + C5 C4 C3 O3 gd_17 + C5 C4 C3 C2 gd_34 + -O1 C4 C5 C6 gd_17 + C3 C4 C5 C6 gd_34 + C3 C4 C5 O5 gd_17 + C2 C3 O3 HO3 gd_30 + C4 C3 C2 O2 gd_17 + C4 C3 C2 C1 gd_34 + O3 C3 C2 O2 gd_18 + O3 C3 C2 C1 gd_17 + C1 C2 O2 HO2 gd_30 + C3 C2 C1 O5 gd_17 + C3 C2 C1 O1 gd_17 + C3 C2 C1 O1 gd_34 + O2 C2 C1 O1 gd_18 + O61 C6 C5 O5 gd_40 + C4 C5 O5 C1 gd_29 + C5 O5 C1 C2 gd_29 + O5 C1 O1 +C4 gd_2 + O5 C1 O1 +C4 gd_32 + +[ UGAA ] + [ atoms ] + C4 CH1 0.23200 0 + C3 CH1 0.23200 1 + O3 OA -0.64200 1 + HO3 H 0.41000 1 + C2 CH1 0.23200 2 + O2 OA -0.64200 2 + HO2 H 0.41000 2 + C6 C 0.36000 3 + O61 OM -0.68000 3 + O62 OM -0.68000 3 + C5 CH1 0.37600 4 + O5 OA -0.48000 4 + C1 CH1 0.232 4 + O1 OA -0.360 4 + [ bonds ] + C4 C3 gb_26 + C4 C5 gb_26 + C3 O3 gb_20 + C3 C2 gb_26 + O3 HO3 gb_1 + C2 O2 gb_20 + C2 C1 gb_26 + O2 HO2 gb_1 + C6 O61 gb_6 + C6 O62 gb_6 + C6 C5 gb_27 + C5 O5 gb_20 + O5 C1 gb_20 + C1 O1 gb_20 + O1 +C4 gb_20 + [ angles ] +; ai aj ak gromos type + -C1 -O1 C4 ga_10 + -O1 C4 C3 ga_9 + -O1 C4 C5 ga_9 + C3 C4 C5 ga_8 + C4 C3 O3 ga_9 + C4 C3 C2 ga_8 + O3 C3 C2 ga_9 + C3 O3 HO3 ga_12 + C3 C2 O2 ga_9 + C3 C2 C1 ga_8 + O2 C2 C1 ga_9 + C2 O2 HO2 ga_12 + O61 C6 O62 ga_38 + O61 C6 C5 ga_22 + O62 C6 C5 ga_22 + C4 C5 C6 ga_8 + C4 C5 O5 ga_9 + C6 C5 O5 ga_9 + C5 O5 C1 ga_10 + C2 C1 O5 ga_9 + C2 C1 O1 ga_9 + O5 C1 O1 ga_9 + C1 O1 +C4 ga_10 + [ impropers ] +; ai aj ak al gromos type + C4 -O1 C3 C5 gi_2 + C4 C6 O5 C5 gi_2 + C3 O3 C2 C4 gi_2 + C6 O61 O62 C5 gi_1 + C1 C3 O2 C2 gi_2 + C1 O5 O1 C2 gi_2 + [ dihedrals ] +; ai aj ak al gromos type + -C1 -O1 C4 C3 gd_30 + -O1 C4 C3 O3 gd_18 + -O1 C4 C3 C2 gd_17 + C5 C4 C3 O3 gd_17 + C5 C4 C3 C2 gd_34 + -O1 C4 C5 C6 gd_17 + C3 C4 C5 C6 gd_34 + C3 C4 C5 O5 gd_17 + C2 C3 O3 HO3 gd_30 + C4 C3 C2 O2 gd_17 + C4 C3 C2 C1 gd_34 + O3 C3 C2 O2 gd_18 + O3 C3 C2 C1 gd_17 + C1 C2 O2 HO2 gd_30 + C3 C2 C1 O5 gd_17 + C3 C2 C1 O1 gd_17 + C3 C2 C1 O1 gd_34 + O2 C2 C1 O1 gd_18 + O61 C6 C5 O5 gd_40 + C4 C5 O5 C1 gd_29 + C5 O5 C1 C2 gd_29 + O5 C1 O1 +C4 gd_6 + O5 C1 O1 +C4 gd_28 + +[ UGUA ] + [ atoms ] + C4 CH1 0.23200 0 + C3 CH1 0.23200 1 + O3 OA -0.64200 1 + HO3 H 0.41000 1 + C2 CH1 0.23200 2 + O2 OA -0.64200 2 + HO2 H 0.41000 2 + C6 C 0.36000 3 + O61 OM -0.68000 3 + O62 OM -0.68000 3 + C5 CH1 0.37600 4 + O5 OA -0.48000 4 + C1 CH1 0.232 4 + O1 OA -0.360 4 + [ bonds ] + C4 C3 gb_26 + C4 C5 gb_26 + C3 O3 gb_20 + C3 C2 gb_26 + O3 HO3 gb_1 + C2 O2 gb_20 + C2 C1 gb_26 + O2 HO2 gb_1 + C6 O61 gb_6 + C6 O62 gb_6 + C6 C5 gb_27 + C5 O5 gb_20 + O5 C1 gb_20 + C1 O1 gb_20 + O1 +C4 gb_20 + [ angles ] +; ai aj ak gromos type + -C1 -O1 C4 ga_10 + -O1 C4 C3 ga_9 + -O1 C4 C5 ga_9 + C3 C4 C5 ga_8 + C4 C3 O3 ga_9 + C4 C3 C2 ga_8 + O3 C3 C2 ga_9 + C3 O3 HO3 ga_12 + C3 C2 O2 ga_9 + C3 C2 C1 ga_8 + O2 C2 C1 ga_9 + C2 O2 HO2 ga_12 + O61 C6 O62 ga_38 + O61 C6 C5 ga_22 + O62 C6 C5 ga_22 + C4 C5 C6 ga_8 + C4 C5 O5 ga_9 + C6 C5 O5 ga_9 + C5 O5 C1 ga_10 + C2 C1 O5 ga_9 + C2 C1 O1 ga_9 + O5 C1 O1 ga_9 + C1 O1 +C4 ga_10 + [ impropers ] +; ai aj ak al gromos type + C4 -O1 C3 C5 gi_2 + C4 O3 C2 C3 gi_2 + C4 C6 O5 C5 gi_2 + C6 O61 O62 C5 gi_1 + C1 C3 O2 C2 gi_2 + C1 O5 O1 C2 gi_2 + [ dihedrals ] +; ai aj ak al gromos type + -C1 -O1 C4 C3 gd_30 + -O1 C4 C3 O3 gd_18 + -O1 C4 C3 C2 gd_17 + C5 C4 C3 O3 gd_17 + C5 C4 C3 C2 gd_34 + -O1 C4 C5 C6 gd_17 + C3 C4 C5 C6 gd_34 + C3 C4 C5 O5 gd_17 + C2 C3 O3 HO3 gd_30 + C4 C3 C2 O2 gd_17 + C4 C3 C2 C1 gd_34 + O3 C3 C2 O2 gd_18 + O3 C3 C2 C1 gd_17 + C1 C2 O2 HO2 gd_30 + C3 C2 C1 O5 gd_17 + C3 C2 C1 O1 gd_17 + C3 C2 C1 O1 gd_34 + O2 C2 C1 O1 gd_18 + O61 C6 C5 O5 gd_40 + C4 C5 O5 C1 gd_29 + C5 O5 C1 C2 gd_29 + O5 C1 O1 +C4 gd_6 + O5 C1 O1 +C4 gd_28 + +[ DPPC ] + [ atoms ] + C33 CH3p 0.40000 0 + C34 CH3p 0.40000 0 + C35 CH3p 0.40000 0 + N NL -0.50000 0 + C32 CH2 0.30000 0 + C31 CH2 0.40000 1 + O32 OA -0.80000 1 + P P 1.70000 1 + O33 OM -0.80000 1 + O34 OM -0.80000 1 + O31 OA -0.70000 1 + C3 CH2 0.40000 2 + C2 CH1 0.30000 2 + O21 OE -0.70000 2 + C21 C 0.70000 2 + O22 O -0.70000 2 + C22 CH2 0.00000 3 + C23 CH2 0.00000 4 + C24 CH2 0.00000 5 + C25 CH2 0.00000 6 + C26 CH2 0.00000 7 + C27 CH2 0.00000 8 + C28 CH2 0.00000 9 + C29 CH2 0.00000 10 + C210 CH2 0.00000 11 + C211 CH2 0.00000 12 + C212 CH2 0.00000 13 + C213 CH2 0.00000 14 + C214 CH2 0.00000 15 + C215 CH2 0.00000 16 + C216 CH3 0.00000 17 + C1 CH2 0.50000 18 + O11 OE -0.70000 18 + C11 C 0.80000 18 + O12 O -0.60000 18 + C12 CH2 0.00000 19 + C13 CH2 0.00000 20 + C14 CH2 0.00000 21 + C15 CH2 0.00000 22 + C16 CH2 0.00000 23 + C17 CH2 0.00000 24 + C18 CH2 0.00000 25 + C19 CH2 0.00000 26 + C110 CH2 0.00000 27 + C111 CH2 0.00000 28 + C112 CH2 0.00000 29 + C113 CH2 0.00000 30 + C114 CH2 0.00000 31 + C115 CH2 0.00000 32 + C116 CH3 0.00000 33 + [ bonds ] + C33 N gb_21 + C34 N gb_21 + C35 N gb_21 + N C32 gb_21 + C32 C31 gb_27 + C31 O32 gb_18 + O32 P gb_28 + P O33 gb_24 + P O34 gb_24 + P O31 gb_28 + O31 C3 gb_18 + C3 C2 gb_27 + C2 O21 gb_18 + C2 C1 gb_27 + O21 C21 gb_10 + C21 O22 gb_5 + C21 C22 gb_23 + C22 C23 gb_27 + C23 C24 gb_27 + C24 C25 gb_27 + C25 C26 gb_27 + C26 C27 gb_27 + C27 C28 gb_27 + C28 C29 gb_27 + C29 C210 gb_27 + C210 C211 gb_27 + C211 C212 gb_27 + C212 C213 gb_27 + C213 C214 gb_27 + C214 C215 gb_27 + C215 C216 gb_27 + C1 O11 gb_18 + O11 C11 gb_10 + C11 O12 gb_5 + C11 C12 gb_23 + C12 C13 gb_27 + C13 C14 gb_27 + C14 C15 gb_27 + C15 C16 gb_27 + C16 C17 gb_27 + C17 C18 gb_27 + C18 C19 gb_27 + C19 C110 gb_27 + C110 C111 gb_27 + C111 C112 gb_27 + C112 C113 gb_27 + C113 C114 gb_27 + C114 C115 gb_27 + C115 C116 gb_27 + [ angles ] +; ai aj ak gromos type + C33 N C34 ga_13 + C33 N C35 ga_13 + C33 N C32 ga_13 + C34 N C35 ga_13 + C34 N C32 ga_13 + C35 N C32 ga_13 + N C32 C31 ga_15 + C32 C31 O32 ga_15 + C31 O32 P ga_26 + O32 P O33 ga_14 + O32 P O34 ga_14 + O32 P O31 ga_5 + O33 P O34 ga_29 + O33 P O31 ga_14 + O34 P O31 ga_14 + P O31 C3 ga_26 + O31 C3 C2 ga_15 + C3 C2 O21 ga_13 + C3 C2 C1 ga_13 + O21 C2 C1 ga_13 + C2 O21 C21 ga_22 + O21 C21 O22 ga_31 + O21 C21 C22 ga_16 + O22 C21 C22 ga_35 + C21 C22 C23 ga_15 + C22 C23 C24 ga_15 + C23 C24 C25 ga_15 + C24 C25 C26 ga_15 + C25 C26 C27 ga_15 + C26 C27 C28 ga_15 + C27 C28 C29 ga_15 + C28 C29 C210 ga_15 + C29 C210 C211 ga_15 + C210 C211 C212 ga_15 + C211 C212 C213 ga_15 + C212 C213 C214 ga_15 + C213 C214 C215 ga_15 + C214 C215 C216 ga_15 + C2 C1 O11 ga_15 + C1 O11 C11 ga_22 + O11 C11 O12 ga_31 + O11 C11 C12 ga_16 + O12 C11 C12 ga_35 + C11 C12 C13 ga_15 + C12 C13 C14 ga_15 + C13 C14 C15 ga_15 + C14 C15 C16 ga_15 + C15 C16 C17 ga_15 + C16 C17 C18 ga_15 + C17 C18 C19 ga_15 + C18 C19 C110 ga_15 + C19 C110 C111 ga_15 + C110 C111 C112 ga_15 + C111 C112 C113 ga_15 + C112 C113 C114 ga_15 + C113 C114 C115 ga_15 + C114 C115 C116 ga_15 + [ impropers ] +; ai aj ak al gromos type + O21 C3 C1 C2 gi_2 + C21 O21 C22 O22 gi_1 + C11 O11 C12 O12 gi_1 + [ dihedrals ] +; ai aj ak al gromos type + C33 N C32 C31 gd_29 + N C32 C31 O32 gd_4 + N C32 C31 O32 gd_36 + C32 C31 O32 P gd_29 + C31 O32 P O31 gd_20 + C31 O32 P O31 gd_27 + O32 P O31 C3 gd_20 + O32 P O31 C3 gd_27 + P O31 C3 C2 gd_29 + O31 C3 C2 C1 gd_34 + C3 C2 O21 C21 gd_29 + C3 C2 C1 O11 gd_34 + C2 O21 C21 C22 gd_13 + O21 C21 C22 C23 gd_40 + C21 C22 C23 C24 gd_34 + C22 C23 C24 C25 gd_34 + C23 C24 C25 C26 gd_34 + C24 C25 C26 C27 gd_34 + C25 C26 C27 C28 gd_34 + C26 C27 C28 C29 gd_34 + C27 C28 C29 C210 gd_34 + C28 C29 C210 C211 gd_34 + C29 C210 C211 C212 gd_34 + C210 C211 C212 C213 gd_34 + C211 C212 C213 C214 gd_34 + C212 C213 C214 C215 gd_34 + C213 C214 C215 C216 gd_34 + C2 C1 O11 C11 gd_29 + C1 O11 C11 C12 gd_13 + O11 C11 C12 C13 gd_40 + C11 C12 C13 C14 gd_34 + C12 C13 C14 C15 gd_34 + C13 C14 C15 C16 gd_34 + C14 C15 C16 C17 gd_34 + C15 C16 C17 C18 gd_34 + C16 C17 C18 C19 gd_34 + C17 C18 C19 C110 gd_34 + C18 C19 C110 C111 gd_34 + C19 C110 C111 C112 gd_34 + C110 C111 C112 C113 gd_34 + C111 C112 C113 C114 gd_34 + C112 C113 C114 C115 gd_34 + C113 C114 C115 C116 gd_34 + +[ HEME ] + [ atoms ] + FE FE 0.40000 0 + NA NR -0.10000 0 + NB NR -0.10000 0 + NC NR -0.10000 0 + ND NR -0.10000 0 + CHA C -0.10000 1 + HHA HC 0.10000 1 + C1A C 0.00000 2 + C2A C 0.00000 2 + C3A C 0.00000 2 + C4A C 0.00000 2 + CMA CH3 0.00000 3 + CAA CH2 0.00000 4 + CBA CH2 0.00000 4 + CGA C 0.27000 5 + O1A OM -0.63500 5 + O2A OM -0.63500 5 + CHB C -0.10000 6 + HHB HC 0.10000 6 + C1B C 0.00000 7 + C2B C 0.00000 7 + C3B C 0.00000 7 + C4B C 0.00000 7 + CMB CH3 0.00000 8 + CAB CR1 0.00000 9 + CBB CH2 0.00000 9 + CHC C -0.10000 10 + HHC HC 0.10000 10 + C1C C 0.00000 11 + C2C C 0.00000 11 + C3C C 0.00000 11 + C4C C 0.00000 11 + CMC CH3 0.00000 12 + CAC CR1 0.00000 13 + CBC CH2 0.00000 13 + CHD C -0.10000 14 + HHD HC 0.10000 14 + C1D C 0.00000 15 + C2D C 0.00000 15 + C3D C 0.00000 15 + C4D C 0.00000 15 + CMD CH3 0.00000 16 + CAD CH2 0.00000 17 + CBD CH2 0.00000 17 + CGD C 0.27000 18 + O1D OM -0.63500 18 + O2D OM -0.63500 18 + [ bonds ] + FE NA gb_35 + FE NB gb_35 + FE NC gb_35 + FE ND gb_35 + NA C1A gb_14 + NA C4A gb_14 + NB C1B gb_14 + NB C4B gb_14 + NC C1C gb_14 + NC C4C gb_14 + ND C1D gb_14 + ND C4D gb_14 + CHA HHA gb_3 + CHA C1A gb_17 + CHA C4D gb_17 + C1A C2A gb_17 + C2A C3A gb_17 + C2A CAA gb_27 + C3A C4A gb_17 + C3A CMA gb_27 + C4A CHB gb_17 + CAA CBA gb_27 + CBA CGA gb_27 + CGA O1A gb_6 + CGA O2A gb_6 + CHB HHB gb_3 + CHB C1B gb_17 + C1B C2B gb_17 + C2B C3B gb_17 + C2B CMB gb_27 + C3B C4B gb_17 + C3B CAB gb_27 + C4B CHC gb_17 + CAB CBB gb_12 + CHC HHC gb_3 + CHC C1C gb_17 + C1C C2C gb_17 + C2C C3C gb_17 + C2C CMC gb_27 + C3C C4C gb_17 + C3C CAC gb_27 + C4C CHD gb_17 + CAC CBC gb_12 + CHD HHD gb_3 + CHD C1D gb_17 + C1D C2D gb_17 + C2D C3D gb_17 + C2D CMD gb_27 + C3D C4D gb_17 + C3D CAD gb_27 + CAD CBD gb_27 + CBD CGD gb_27 + CGD O1D gb_6 + CGD O2D gb_6 + [ exclusions ] +; ai aj + FE CHA + FE C2A + FE C3A + FE CHB + FE C2B + FE C3B + FE CHC + FE C2C + FE C3C + FE CHD + FE C2D + FE C3D + NA HHA + NA CMA + NA CAA + NA HHB + NA C1B + NA C4B + NA C1C + NA C4C + NA C1D + NA C4D + NB C1A + NB C4A + NB HHB + NB CMB + NB CAB + NB HHC + NB C1C + NB C4C + NB C1D + NB C4D + NC C1A + NC C4A + NC C1B + NC C4B + NC HHC + NC CMC + NC CAC + NC HHD + NC C1D + NC C4D + ND HHA + ND C1A + ND C4A + ND C1B + ND C4B + ND C1C + ND C4C + ND HHD + ND CMD + ND CAD + CHA C3A + CHA C4A + CHA CAA + CHA C1D + CHA C2D + CHA CAD + HHA C2A + HHA C3D + C1A CMA + C1A CHB + C1A C3D + C2A CHB + C3A HHB + C3A C1B + C4A CAA + C4A C2B + CMA CAA + CMA CHB + CHB C3B + CHB C4B + CHB CMB + HHB C2B + C1B CAB + C1B CHC + C2B CHC + C3B HHC + C3B C1C + C4B CMB + C4B C2C + CMB CAB + CAB CHC + CHC C3C + CHC C4C + CHC CMC + HHC C2C + C1C CAC + C1C CHD + C2C CHD + C3C HHD + C3C C1D + C4C CMC + C4C C2D + CMC CAC + CAC CHD + CHD C3D + CHD C4D + CHD CMD + HHD C2D + C1D CAD + C4D CMD + CMD CAD + [ angles ] +; ai aj ak gromos type + NA FE NB ga_2 + NA FE ND ga_2 + NB FE NC ga_2 + NC FE ND ga_2 + FE NA C1A ga_36 + FE NA C4A ga_36 + C1A NA C4A ga_6 + FE NB C1B ga_36 + FE NB C4B ga_36 + C1B NB C4B ga_6 + FE NC C1C ga_36 + FE NC C4C ga_36 + C1C NC C4C ga_6 + FE ND C1D ga_36 + FE ND C4D ga_36 + C1D ND C4D ga_6 + HHA CHA C1A ga_20 + HHA CHA C4D ga_20 + C1A CHA C4D ga_37 + NA C1A CHA ga_33 + NA C1A C2A ga_15 + CHA C1A C2A ga_38 + C1A C2A C3A ga_7 + C1A C2A CAA ga_37 + C3A C2A CAA ga_37 + C2A C3A C4A ga_7 + C2A C3A CMA ga_37 + C4A C3A CMA ga_37 + NA C4A C3A ga_15 + NA C4A CHB ga_33 + C3A C4A CHB ga_38 + C2A CAA CBA ga_15 + CAA CBA CGA ga_15 + CBA CGA O1A ga_22 + CBA CGA O2A ga_22 + O1A CGA O2A ga_38 + C4A CHB HHB ga_20 + C4A CHB C1B ga_37 + HHB CHB C1B ga_20 + NB C1B CHB ga_33 + NB C1B C2B ga_15 + CHB C1B C2B ga_38 + C1B C2B C3B ga_7 + C1B C2B CMB ga_37 + C3B C2B CMB ga_37 + C2B C3B C4B ga_7 + C2B C3B CAB ga_37 + C4B C3B CAB ga_37 + NB C4B C3B ga_15 + NB C4B CHC ga_33 + C3B C4B CHC ga_38 + C3B CAB CBB ga_37 + C4B CHC HHC ga_20 + C4B CHC C1C ga_37 + HHC CHC C1C ga_20 + NC C1C CHC ga_33 + NC C1C C2C ga_15 + CHC C1C C2C ga_38 + C1C C2C C3C ga_7 + C1C C2C CMC ga_37 + C3C C2C CMC ga_37 + C2C C3C C4C ga_7 + C2C C3C CAC ga_37 + C4C C3C CAC ga_37 + NC C4C C3C ga_15 + NC C4C CHD ga_33 + C3C C4C CHD ga_38 + C3C CAC CBC ga_37 + C4C CHD HHD ga_20 + C4C CHD C1D ga_37 + HHD CHD C1D ga_20 + ND C1D CHD ga_33 + ND C1D C2D ga_15 + CHD C1D C2D ga_38 + C1D C2D C3D ga_7 + C1D C2D CMD ga_37 + C3D C2D CMD ga_37 + C2D C3D C4D ga_7 + C2D C3D CAD ga_37 + C4D C3D CAD ga_37 + ND C4D CHA ga_33 + ND C4D C3D ga_15 + CHA C4D C3D ga_38 + C3D CAD CBD ga_15 + CAD CBD CGD ga_15 + CBD CGD O1D ga_22 + CBD CGD O2D ga_22 + O1D CGD O2D ga_38 + [ impropers ] +; ai aj ak al gromos type + FE C1A C4A NA gi_3 + FE C1B C4B NB gi_3 + FE C1C C4C NC gi_3 + FE C1D C4D ND gi_3 + NA C1A C2A C3A gi_1 + NB C1B C2B C3B gi_1 + NC C1C C2C C3C gi_1 + ND C1D C2D C3D gi_1 + CHA NA C2A C1A gi_1 + CHA ND C3D C4D gi_1 + HHA C1A C4D CHA gi_1 + C1A NA C4A C3A gi_1 + C1A C2A C3A C4A gi_1 + C2A C1A C3A CAA gi_1 + C2A C3A C4A NA gi_1 + C3A C2A C4A CMA gi_1 + C4A NA C1A C2A gi_1 + CBA O1A O2A CGA gi_1 + CHB NA C3A C4A gi_1 + CHB NB C2B C1B gi_1 + CHB C4A C1B HHB gi_1 + C1B NB C4B C3B gi_1 + C1B C2B C3B C4B gi_1 + C2B C1B C3B CMB gi_1 + C2B C3B C4B NB gi_1 + C3B C2B C4B CAB gi_1 + C4B NB C1B C2B gi_1 + CHC NB C3B C4B gi_1 + CHC NC C2C C1C gi_1 + CHC C4B C1C HHC gi_1 + C1C NC C4C C3C gi_1 + C1C C2C C3C C4C gi_1 + C2C C1C C3C CMC gi_1 + C2C C3C C4C NC gi_1 + C3C C2C C4C CAC gi_1 + C4C NC C1C C2C gi_1 + CHD NC C3C C4C gi_1 + CHD ND C2D C1D gi_1 + CHD C4C C1D HHD gi_1 + C1D ND C4D C3D gi_1 + C1D C2D C3D C4D gi_1 + C2D C1D C3D CMD gi_1 + C2D C3D C4D ND gi_1 + C3D C2D C4D CAD gi_1 + C4D ND C1D C2D gi_1 + CBD O1D O2D CGD gi_1 + [ dihedrals ] +; ai aj ak al gromos type + C4D CHA C1A NA gd_15 + C1A CHA C4D ND gd_15 + C1A C2A CAA CBA gd_40 + NA C4A CHB C1B gd_15 + C2A CAA CBA CGA gd_34 + CAA CBA CGA O1A gd_40 + C4A CHB C1B NB gd_15 + C2B C3B CAB CBB gd_9 + NB C4B CHC C1C gd_15 + C4B CHC C1C NC gd_15 + C2C C3C CAC CBC gd_9 + NC C4C CHD C1D gd_15 + C4C CHD C1D ND gd_15 + C2D C3D CAD CBD gd_40 + C3D CAD CBD CGD gd_34 + CAD CBD CGD O1D gd_40 + +[ HEMC ] + [ atoms ] + FE FE 0.40000 0 + NA NR -0.10000 0 + NB NR -0.10000 0 + NC NR -0.10000 0 + ND NR -0.10000 0 + CHA C -0.10000 1 + HHA HC 0.10000 1 + C1A C 0.00000 2 + C2A C 0.00000 2 + C3A C 0.00000 2 + C4A C 0.00000 2 + CMA CH3 0.00000 3 + CAA CH2 0.00000 4 + CBA CH2 0.00000 4 + CGA C 0.27000 5 + O1A OM -0.63500 5 + O2A OM -0.63500 5 + CHB C -0.10000 6 + HHB HC 0.10000 6 + C1B C 0.00000 7 + C2B C 0.00000 7 + C3B C 0.00000 7 + C4B C 0.00000 7 + CMB CH3 0.00000 8 + CAB CR1 0.00000 9 + CBB CH2 0.00000 9 + CHC C -0.10000 10 + HHC HC 0.10000 10 + C1C C 0.00000 11 + C2C C 0.00000 11 + C3C C 0.00000 11 + C4C C 0.00000 11 + CMC CH3 0.00000 12 + CAC CR1 0.00000 13 + CBC CH2 0.00000 13 + CHD C -0.10000 14 + HHD HC 0.10000 14 + C1D C 0.00000 15 + C2D C 0.00000 15 + C3D C 0.00000 15 + C4D C 0.00000 15 + CMD CH3 0.00000 16 + CAD CH2 0.00000 17 + CBD CH2 0.00000 17 + CGD C 0.27000 18 + O1D OM -0.63500 18 + O2D OM -0.63500 18 + C1O C 0.00000 19 + O1C O 0.00000 19 + [ bonds ] + FE NA gb_35 + FE NB gb_35 + FE NC gb_35 + FE ND gb_35 + FE C1O gb_30 + NA C1A gb_14 + NA C4A gb_14 + NB C1B gb_14 + NB C4B gb_14 + NC C1C gb_14 + NC C4C gb_14 + ND C1D gb_14 + ND C4D gb_14 + CHA HHA gb_3 + CHA C1A gb_17 + CHA C4D gb_17 + C1A C2A gb_17 + C2A C3A gb_17 + C2A CAA gb_27 + C3A C4A gb_17 + C3A CMA gb_27 + C4A CHB gb_17 + CAA CBA gb_27 + CBA CGA gb_27 + CGA O1A gb_6 + CGA O2A gb_6 + CHB HHB gb_3 + CHB C1B gb_17 + C1B C2B gb_17 + C2B C3B gb_17 + C2B CMB gb_27 + C3B C4B gb_17 + C3B CAB gb_27 + C4B CHC gb_17 + CAB CBB gb_12 + CHC HHC gb_3 + CHC C1C gb_17 + C1C C2C gb_17 + C2C C3C gb_17 + C2C CMC gb_27 + C3C C4C gb_17 + C3C CAC gb_27 + C4C CHD gb_17 + CAC CBC gb_12 + CHD HHD gb_3 + CHD C1D gb_17 + C1D C2D gb_17 + C2D C3D gb_17 + C2D CMD gb_27 + C3D C4D gb_17 + C3D CAD gb_27 + CAD CBD gb_27 + CBD CGD gb_27 + CGD O1D gb_6 + CGD O2D gb_6 + C1O O1C gb_4 + [ exclusions ] +; ai aj + FE CHA + FE C2A + FE C3A + FE CHB + FE C2B + FE C3B + FE CHC + FE C2C + FE C3C + FE CHD + FE C2D + FE C3D + NA HHA + NA CMA + NA CAA + NA HHB + NA C1B + NA C4B + NA C1C + NA C4C + NA C1D + NA C4D + NA O1C + NB C1A + NB C4A + NB HHB + NB CMB + NB CAB + NB HHC + NB C1C + NB C4C + NB C1D + NB C4D + NB O1C + NC C1A + NC C4A + NC C1B + NC C4B + NC HHC + NC CMC + NC CAC + NC HHD + NC C1D + NC C4D + NC O1C + ND HHA + ND C1A + ND C4A + ND C1B + ND C4B + ND C1C + ND C4C + ND HHD + ND CMD + ND CAD + ND O1C + CHA C3A + CHA C4A + CHA CAA + CHA C1D + CHA C2D + CHA CAD + HHA C2A + HHA C3D + C1A CMA + C1A CHB + C1A C3D + C1A C1O + C2A CHB + C3A HHB + C3A C1B + C4A CAA + C4A C2B + C4A C1O + CMA CAA + CMA CHB + CHB C3B + CHB C4B + CHB CMB + HHB C2B + C1B CAB + C1B CHC + C1B C1O + C2B CHC + C3B HHC + C3B C1C + C4B CMB + C4B C2C + C4B C1O + CMB CAB + CAB CHC + CHC C3C + CHC C4C + CHC CMC + HHC C2C + C1C CAC + C1C CHD + C1C C1O + C2C CHD + C3C HHD + C3C C1D + C4C CMC + C4C C2D + C4C C1O + CMC CAC + CAC CHD + CHD C3D + CHD C4D + CHD CMD + HHD C2D + C1D CAD + C1D C1O + C4D CMD + C4D C1O + CMD CAD + [ angles ] +; ai aj ak gromos type + NA FE NB ga_2 + NA FE ND ga_2 + NA FE C1O ga_1 + NB FE NC ga_2 + NB FE C1O ga_1 + NC FE ND ga_2 + NC FE C1O ga_1 + ND FE C1O ga_1 + FE NA C1A ga_36 + FE NA C4A ga_36 + C1A NA C4A ga_6 + FE NB C1B ga_36 + FE NB C4B ga_36 + C1B NB C4B ga_6 + FE NC C1C ga_36 + FE NC C4C ga_36 + C1C NC C4C ga_6 + FE ND C1D ga_36 + FE ND C4D ga_36 + C1D ND C4D ga_6 + HHA CHA C1A ga_20 + HHA CHA C4D ga_20 + C1A CHA C4D ga_37 + NA C1A CHA ga_33 + NA C1A C2A ga_15 + CHA C1A C2A ga_38 + C1A C2A C3A ga_7 + C1A C2A CAA ga_37 + C3A C2A CAA ga_37 + C2A C3A C4A ga_7 + C2A C3A CMA ga_37 + C4A C3A CMA ga_37 + NA C4A C3A ga_15 + NA C4A CHB ga_33 + C3A C4A CHB ga_38 + C2A CAA CBA ga_15 + CAA CBA CGA ga_15 + CBA CGA O1A ga_22 + CBA CGA O2A ga_22 + O1A CGA O2A ga_38 + C4A CHB HHB ga_20 + C4A CHB C1B ga_37 + HHB CHB C1B ga_20 + NB C1B CHB ga_33 + NB C1B C2B ga_15 + CHB C1B C2B ga_38 + C1B C2B C3B ga_7 + C1B C2B CMB ga_37 + C3B C2B CMB ga_37 + C2B C3B C4B ga_7 + C2B C3B CAB ga_37 + C4B C3B CAB ga_37 + NB C4B C3B ga_15 + NB C4B CHC ga_33 + C3B C4B CHC ga_38 + C3B CAB CBB ga_37 + C4B CHC HHC ga_20 + C4B CHC C1C ga_37 + HHC CHC C1C ga_20 + NC C1C CHC ga_33 + NC C1C C2C ga_15 + CHC C1C C2C ga_38 + C1C C2C C3C ga_7 + C1C C2C CMC ga_37 + C3C C2C CMC ga_37 + C2C C3C C4C ga_7 + C2C C3C CAC ga_37 + C4C C3C CAC ga_37 + NC C4C C3C ga_15 + NC C4C CHD ga_33 + C3C C4C CHD ga_38 + C3C CAC CBC ga_37 + C4C CHD HHD ga_20 + C4C CHD C1D ga_37 + HHD CHD C1D ga_20 + ND C1D CHD ga_33 + ND C1D C2D ga_15 + CHD C1D C2D ga_38 + C1D C2D C3D ga_7 + C1D C2D CMD ga_37 + C3D C2D CMD ga_37 + C2D C3D C4D ga_7 + C2D C3D CAD ga_37 + C4D C3D CAD ga_37 + ND C4D CHA ga_33 + ND C4D C3D ga_15 + CHA C4D C3D ga_38 + C3D CAD CBD ga_15 + CAD CBD CGD ga_15 + CBD CGD O1D ga_22 + CBD CGD O2D ga_22 + O1D CGD O2D ga_38 + FE C1O O1C ga_41 + [ impropers ] +; ai aj ak al gromos type + FE C1A C4A NA gi_3 + FE C1B C4B NB gi_3 + FE C1C C4C NC gi_3 + FE C1D C4D ND gi_3 + NA C1A C2A C3A gi_1 + NB C1B C2B C3B gi_1 + NC C1C C2C C3C gi_1 + ND C1D C2D C3D gi_1 + CHA NA C2A C1A gi_1 + CHA ND C3D C4D gi_1 + HHA C1A C4D CHA gi_1 + C1A NA C4A C3A gi_1 + C1A C2A C3A C4A gi_1 + C2A C1A C3A CAA gi_1 + C2A C3A C4A NA gi_1 + C3A C2A C4A CMA gi_1 + C4A NA C1A C2A gi_1 + CBA O1A O2A CGA gi_1 + CHB NA C3A C4A gi_1 + CHB NB C2B C1B gi_1 + CHB C4A C1B HHB gi_1 + C1B NB C4B C3B gi_1 + C1B C2B C3B C4B gi_1 + C2B C1B C3B CMB gi_1 + C2B C3B C4B NB gi_1 + C3B C2B C4B CAB gi_1 + C4B NB C1B C2B gi_1 + CHC NB C3B C4B gi_1 + CHC NC C2C C1C gi_1 + CHC C4B C1C HHC gi_1 + C1C NC C4C C3C gi_1 + C1C C2C C3C C4C gi_1 + C2C C1C C3C CMC gi_1 + C2C C3C C4C NC gi_1 + C3C C2C C4C CAC gi_1 + C4C NC C1C C2C gi_1 + CHD NC C3C C4C gi_1 + CHD ND C2D C1D gi_1 + CHD C4C C1D HHD gi_1 + C1D ND C4D C3D gi_1 + C1D C2D C3D C4D gi_1 + C2D C1D C3D CMD gi_1 + C2D C3D C4D ND gi_1 + C3D C2D C4D CAD gi_1 + C4D ND C1D C2D gi_1 + CBD O1D O2D CGD gi_1 + [ dihedrals ] +; ai aj ak al gromos type + C4D CHA C1A NA gd_15 + C1A CHA C4D ND gd_15 + C1A C2A CAA CBA gd_40 + NA C4A CHB C1B gd_15 + C2A CAA CBA CGA gd_34 + CAA CBA CGA O1A gd_40 + C4A CHB C1B NB gd_15 + C2B C3B CAB CBB gd_9 + NB C4B CHC C1C gd_15 + C4B CHC C1C NC gd_15 + C2C C3C CAC CBC gd_9 + NC C4C CHD C1D gd_15 + C4C CHD C1D ND gd_15 + C2D C3D CAD CBD gd_40 + C3D CAD CBD CGD gd_34 + CAD CBD CGD O1D gd_40 + +[ CYTa ] + [ atoms ] + C4* CH1 0.16000 0 + O4* OA -0.36000 0 + C1* CH1 0.20000 0 + N1 NR -0.20000 1 + C6 CR1 0.20000 1 + C2 C 0.38000 2 + O2 O -0.38000 2 + N3 NR -0.36000 3 + C4 C 0.36000 3 + N4 NT -0.83000 4 + H41 H 0.41500 4 + H42 H 0.41500 4 + C5 CR1 0.00000 5 + C2* CH1 0.15000 6 + O2* OA -0.54800 6 + H2* H 0.39800 6 + C3* CH1 0.00000 7 + O3* OA -0.36000 8 + SI1 P 0.54000 8 + OSI OA -0.36000 8 + SI2 P 0.54000 8 + O5* OA -0.36000 8 + C5* CH2r 0.00000 9 + C11 CH1 0.00000 10 + C111 CH3 0.00000 10 + C112 CH3 0.00000 10 + C12 CH1 0.00000 11 + C121 CH3 0.00000 11 + C122 CH3 0.00000 11 + C21 CH1 0.00000 12 + C211 CH3 0.00000 12 + C212 CH3 0.00000 12 + C22 CH1 0.00000 13 + C221 CH3 0.00000 13 + C222 CH3 0.00000 13 + [ bonds ] + C4* O4* gb_20 + C4* C3* gb_26 + C4* C5* gb_26 + O4* C1* gb_20 + C1* N1 gb_23 + C1* C2* gb_26 + N1 C6 gb_17 + N1 C2 gb_17 + C6 C5 gb_16 + C2 O2 gb_5 + C2 N3 gb_12 + N3 C4 gb_12 + C4 N4 gb_9 + C4 C5 gb_16 + N4 H41 gb_2 + N4 H42 gb_2 + C2* O2* gb_20 + C2* C3* gb_26 + O2* H2* gb_1 + C3* O3* gb_20 + O3* SI1 gb_29 + SI1 OSI gb_29 + SI1 C11 gb_33 + SI1 C12 gb_33 + OSI SI2 gb_29 + SI2 O5* gb_29 + SI2 C21 gb_33 + SI2 C22 gb_33 + O5* C5* gb_20 + C11 C111 gb_27 + C11 C112 gb_27 + C12 C121 gb_27 + C12 C122 gb_27 + C21 C211 gb_27 + C21 C212 gb_27 + C22 C221 gb_27 + C22 C222 gb_27 + [ exclusions ] +; ai aj + C1* O2 + C1* N3 + C1* C5 + N1 C4 + C6 O2 + C6 N3 + C6 N4 + C2 N4 + C2 C5 + O2 C4 + [ angles ] +; ai aj ak gromos type + O4* C4* C3* ga_9 + O4* C4* C5* ga_9 + C3* C4* C5* ga_8 + C4* O4* C1* ga_10 + O4* C1* N1 ga_9 + O4* C1* C2* ga_9 + N1 C1* C2* ga_8 + C1* N1 C6 ga_27 + C1* N1 C2 ga_27 + C6 N1 C2 ga_27 + N1 C6 C5 ga_27 + N1 C2 O2 ga_27 + N1 C2 N3 ga_27 + O2 C2 N3 ga_27 + C2 N3 C4 ga_27 + N3 C4 N4 ga_27 + N3 C4 C5 ga_27 + N4 C4 C5 ga_27 + C4 N4 H41 ga_23 + C4 N4 H42 ga_23 + H41 N4 H42 ga_24 + C6 C5 C4 ga_27 + C1* C2* O2* ga_9 + C1* C2* C3* ga_8 + O2* C2* C3* ga_9 + C2* O2* H2* ga_12 + C4* C3* C2* ga_8 + C4* C3* O3* ga_9 + C2* C3* O3* ga_9 + C3* O3* SI1 ga_26 + O3* SI1 OSI ga_12 + O3* SI1 C11 ga_12 + O3* SI1 C12 ga_12 + OSI SI1 C11 ga_12 + OSI SI1 C12 ga_12 + C11 SI1 C12 ga_12 + SI1 OSI SI2 ga_40 + OSI SI2 O5* ga_12 + OSI SI2 C21 ga_12 + OSI SI2 C22 ga_12 + O5* SI2 C21 ga_12 + O5* SI2 C22 ga_12 + C21 SI2 C22 ga_12 + SI2 O5* C5* ga_26 + C4* C5* O5* ga_9 + SI1 C11 C111 ga_13 + SI1 C11 C112 ga_13 + C111 C11 C112 ga_15 + SI1 C12 C121 ga_13 + SI1 C12 C122 ga_13 + C121 C12 C122 ga_15 + SI2 C21 C211 ga_13 + SI2 C21 C212 ga_13 + C211 C21 C212 ga_15 + SI2 C22 C221 ga_13 + SI2 C22 C222 ga_13 + C221 C22 C222 ga_15 + [ impropers ] +; ai aj ak al gromos type + C4* O4* C5* C3* gi_2 + N1 C6 C2 C1* gi_1 + N1 C6 C5 C4 gi_1 + N1 C2 N3 C4 gi_1 + C6 N1 C2 N3 gi_1 + C2 N1 C6 C5 gi_1 + C2 N3 C4 C5 gi_1 + O2 N1 N3 C2 gi_1 + N3 C4 C5 C6 gi_1 + N4 N3 C5 C4 gi_1 + N4 H41 H42 C4 gi_1 + C2* O4* N1 C1* gi_2 + C2* O2* C3* C1* gi_2 + C3* C2* O3* C4* gi_2 + SI1 C111 C112 C11 gi_2 + SI1 C121 C122 C12 gi_2 + SI2 C211 C212 C21 gi_2 + SI2 C221 C222 C22 gi_2 + [ dihedrals ] +; ai aj ak al gromos type + C3* C4* O4* C1* gd_29 + O4* C4* C3* C2* gd_17 + O4* C4* C3* O3* gd_18 + C5* C4* C3* C2* gd_34 + C5* C4* C3* O3* gd_17 + O4* C4* C5* O5* gd_18 + C3* C4* C5* O5* gd_17 + C3* C4* C5* O5* gd_34 + C4* O4* C1* C2* gd_29 + O4* C1* N1 C2 gd_16 + O4* C1* C2* O2* gd_18 + O4* C1* C2* C3* gd_17 + O4* C1* C2* C3* gd_34 + N1 C1* C2* O2* gd_17 + N3 C4 N4 H41 gd_14 + C1* C2* O2* H2* gd_23 + C1* C2* C3* C4* gd_34 + C1* C2* C3* O3* gd_17 + O2* C2* C3* C4* gd_17 + O2* C2* C3* O3* gd_18 + C4* C3* O3* SI1 gd_29 + C3* O3* SI1 OSI gd_29 + O3* SI1 OSI SI2 gd_29 + O3* SI1 C11 C111 gd_34 + O3* SI1 C12 C121 gd_34 + SI1 OSI SI2 O5* gd_29 + OSI SI2 O5* C5* gd_29 + O5* SI2 C21 C211 gd_34 + O5* SI2 C22 C221 gd_34 + SI2 O5* C5* C4* gd_29 + +[ MTXH ] + [ atoms ] + N1 NR -0.28000 0 + HA1 H 0.28000 0 + C2 C 0.00000 0 + NA2 NT -0.83000 1 + HA21 H 0.41500 1 + HA22 H 0.41500 1 + N3 NR -0.36000 2 + C4 C 0.36000 2 + NA4 NT -0.83000 3 + HA41 H 0.41500 3 + HA42 H 0.41500 3 + C4A C 0.00000 4 + N5 NR -0.36000 4 + C6 C 0.36000 4 + C7 CR1 0.36000 5 + N8 NR -0.36000 5 + C8A C 0.00000 5 + C9 CH2 0.00000 6 + N10 NE 0.00000 6 + CM10 CH3 0.00000 6 + C14 C 0.00000 7 + C13 CR1 0.00000 7 + C15 CR1 0.00000 7 + C12 CR1 0.00000 8 + C16 CR1 0.00000 8 + C11 C 0.00000 8 + C C 0.38000 9 + O O -0.38000 9 + N N -0.28000 10 + H H 0.28000 10 + CA CH1 0.00000 11 + CB CH2 0.00000 11 + CG CH2 0.00000 11 + CD C 0.27000 12 + OE1 OM -0.63500 12 + OE2 OM -0.63500 12 + CT C 0.27000 13 + O1 OM -0.63500 13 + O2 OM -0.63500 13 + [ bonds ] + N1 HA1 gb_2 + N1 C2 gb_17 + N1 C8A gb_17 + C2 NA2 gb_9 + C2 N3 gb_12 + NA2 HA21 gb_2 + NA2 HA22 gb_2 + N3 C4 gb_12 + C4 NA4 gb_9 + C4 C4A gb_16 + NA4 HA41 gb_2 + NA4 HA42 gb_2 + C4A N5 gb_12 + C4A C8A gb_16 + N5 C6 gb_12 + C6 C7 gb_16 + C6 C9 gb_27 + C7 N8 gb_7 + N8 C8A gb_12 + C9 N10 gb_21 + N10 CM10 gb_21 + N10 C14 gb_11 + C14 C13 gb_16 + C14 C15 gb_16 + C13 C12 gb_16 + C15 C16 gb_16 + C12 C11 gb_16 + C16 C11 gb_16 + C11 C gb_27 + C O gb_5 + C N gb_10 + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA CT gb_27 + CB CG gb_27 + CG CD gb_27 + CD OE1 gb_6 + CD OE2 gb_6 + CT O1 gb_6 + CT O2 gb_6 + [ exclusions ] +; ai aj + N1 C4 + N1 N5 + N1 C7 + HA1 NA2 + HA1 N3 + HA1 C4A + HA1 N8 + C2 NA4 + C2 C4A + C2 N8 + NA2 C4 + NA2 C8A + N3 N5 + N3 C8A + C4 C6 + C4 N8 + NA4 N5 + NA4 C8A + C4A C7 + C4A C9 + N5 N8 + C6 C8A + N8 C9 + N10 C12 + N10 C16 + C14 C11 + C13 C16 + C13 C + C15 C12 + C15 C + [ angles ] +; ai aj ak gromos type + HA1 N1 C2 ga_25 + HA1 N1 C8A ga_25 + C2 N1 C8A ga_27 + N1 C2 NA2 ga_27 + N1 C2 N3 ga_27 + NA2 C2 N3 ga_27 + C2 NA2 HA21 ga_23 + C2 NA2 HA22 ga_23 + HA21 NA2 HA22 ga_24 + C2 N3 C4 ga_27 + N3 C4 NA4 ga_27 + N3 C4 C4A ga_27 + NA4 C4 C4A ga_27 + C4 NA4 HA41 ga_23 + C4 NA4 HA42 ga_23 + HA41 NA4 HA42 ga_24 + C4 C4A N5 ga_27 + C4 C4A C8A ga_27 + N5 C4A C8A ga_27 + C4A N5 C6 ga_27 + N5 C6 C7 ga_27 + N5 C6 C9 ga_27 + C7 C6 C9 ga_27 + C6 C7 N8 ga_27 + C7 N8 C8A ga_27 + N1 C8A C4A ga_27 + N1 C8A N8 ga_27 + C4A C8A N8 ga_27 + C6 C9 N10 ga_15 + C9 N10 CM10 ga_20 + C9 N10 C14 ga_33 + CM10 N10 C14 ga_23 + N10 C14 C13 ga_27 + N10 C14 C15 ga_27 + C13 C14 C15 ga_27 + C14 C13 C12 ga_27 + C14 C15 C16 ga_27 + C13 C12 C11 ga_27 + C15 C16 C11 ga_27 + C12 C11 C16 ga_27 + C12 C11 C ga_27 + C16 C11 C ga_27 + C11 C O ga_30 + C11 C N ga_19 + O C N ga_33 + C N H ga_32 + C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA CT ga_13 + CB CA CT ga_13 + CA CB CG ga_15 + CB CG CD ga_15 + CG CD OE1 ga_22 + CG CD OE2 ga_22 + OE1 CD OE2 ga_38 + CA CT O1 ga_22 + CA CT O2 ga_22 + O1 CT O2 ga_38 + [ impropers ] +; ai aj ak al gromos type + N1 C2 N3 C4 gi_1 + N1 C2 C8A HA1 gi_1 + C2 N1 N3 NA2 gi_1 + C2 N1 C8A C4A gi_1 + C2 N3 C4 C4A gi_1 + NA2 HA21 HA22 C2 gi_1 + N3 C4 C4A C8A gi_1 + C4 N3 C4A NA4 gi_1 + C4 C4A C8A N1 gi_1 + NA4 HA41 HA42 C4 gi_1 + C4A C4 N5 C8A gi_1 + C4A N5 C6 C7 gi_1 + N5 C4A C8A N8 gi_1 + N5 C6 C7 N8 gi_1 + C6 N5 C7 C9 gi_1 + C6 C7 N8 C8A gi_1 + C7 N8 C8A C4A gi_1 + C8A N1 C2 N3 gi_1 + C8A N1 N8 C4A gi_1 + C8A C4A N5 C6 gi_1 + N10 C9 C14 CM10 gi_1 + C14 C13 C15 N10 gi_1 + C14 C13 C12 C11 gi_1 + C14 C15 C16 C11 gi_1 + C13 C14 C15 C16 gi_1 + C13 C12 C11 C16 gi_1 + C15 C14 C13 C12 gi_1 + C15 C16 C11 C12 gi_1 + C11 C12 C16 C gi_1 + C C11 N O gi_1 + N C CA H gi_1 + CA N CT CB gi_2 + CD OE1 OE2 CG gi_1 + CT CA O2 O1 gi_1 + [ dihedrals ] +; ai aj ak al gromos type + N1 C2 NA2 HA21 gd_14 + C4A C4 NA4 HA41 gd_14 + N5 C6 C9 N10 gd_40 + C6 C9 N10 C14 gd_39 + C9 N10 C14 C13 gd_14 + C12 C11 C N gd_10 + C11 C N CA gd_14 + C N CA CT gd_39 + N CA CB CG gd_34 + N CA CT O1 gd_40 + CA CB CG CD gd_34 + CB CG CD OE1 gd_40 + +[ FOL ] + [ atoms ] + N1 NR -0.36000 0 + C2 C 0.36000 0 + NA2 NT -0.83000 1 + HA21 H 0.41500 1 + HA22 H 0.41500 1 + N3 NR -0.28000 2 + HA3 H 0.28000 2 + C4 C 0.38000 3 + OA4 O -0.38000 3 + C4A C 0.00000 4 + N5 NR -0.36000 4 + C6 C 0.36000 4 + C7 CR1 0.36000 5 + N8 NR -0.36000 5 + C8A C 0.00000 5 + C9 CH2 0.00000 6 + N10 NE -0.28000 6 + H10 H 0.28000 6 + C14 C 0.00000 7 + C13 CR1 0.00000 7 + C15 CR1 0.00000 7 + C12 CR1 0.00000 8 + C16 CR1 0.00000 8 + C11 C 0.00000 8 + C C 0.38000 9 + O O -0.38000 9 + N N -0.28000 10 + H H 0.28000 10 + CA CH1 0.00000 11 + CB CH2 0.00000 11 + CG CH2 0.00000 11 + CD C 0.27000 12 + OE1 OM -0.63500 12 + OE2 OM -0.63500 12 + CT C 0.27000 13 + O1 OM -0.63500 13 + O2 OM -0.63500 13 + [ bonds ] + N1 C2 gb_12 + N1 C8A gb_12 + C2 NA2 gb_9 + C2 N3 gb_17 + NA2 HA21 gb_2 + NA2 HA22 gb_2 + N3 HA3 gb_2 + N3 C4 gb_17 + C4 OA4 gb_5 + C4 C4A gb_16 + C4A N5 gb_12 + C4A C8A gb_16 + N5 C6 gb_12 + C6 C7 gb_16 + C6 C9 gb_27 + C7 N8 gb_7 + N8 C8A gb_12 + C9 N10 gb_21 + N10 H10 gb_2 + N10 C14 gb_11 + C14 C13 gb_16 + C14 C15 gb_16 + C13 C12 gb_16 + C15 C16 gb_16 + C12 C11 gb_16 + C16 C11 gb_16 + C11 C gb_27 + C O gb_5 + C N gb_10 + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA CT gb_27 + CB CG gb_27 + CG CD gb_27 + CD OE1 gb_6 + CD OE2 gb_6 + CT O1 gb_6 + CT O2 gb_6 + [ exclusions ] +; ai aj + N1 HA3 + N1 C4 + N1 N5 + N1 C7 + C2 OA4 + C2 C4A + C2 N8 + NA2 HA3 + NA2 C4 + NA2 C8A + N3 N5 + N3 C8A + HA3 OA4 + HA3 C4A + C4 C6 + C4 N8 + OA4 N5 + OA4 C8A + C4A C7 + C4A C9 + N5 N8 + C6 C8A + N8 C9 + N10 C12 + N10 C16 + C14 C11 + C13 C16 + C13 C + C15 C12 + C15 C + [ angles ] +; ai aj ak gromos type + C2 N1 C8A ga_27 + N1 C2 NA2 ga_27 + N1 C2 N3 ga_27 + NA2 C2 N3 ga_27 + C2 NA2 HA21 ga_23 + C2 NA2 HA22 ga_23 + HA21 NA2 HA22 ga_24 + C2 N3 HA3 ga_25 + C2 N3 C4 ga_27 + HA3 N3 C4 ga_25 + N3 C4 OA4 ga_27 + N3 C4 C4A ga_27 + OA4 C4 C4A ga_27 + C4 C4A N5 ga_27 + C4 C4A C8A ga_27 + N5 C4A C8A ga_27 + C4A N5 C6 ga_27 + N5 C6 C7 ga_27 + N5 C6 C9 ga_27 + C7 C6 C9 ga_27 + C6 C7 N8 ga_27 + C7 N8 C8A ga_27 + N1 C8A C4A ga_27 + N1 C8A N8 ga_27 + C4A C8A N8 ga_27 + C6 C9 N10 ga_15 + C9 N10 H10 ga_20 + C9 N10 C14 ga_33 + H10 N10 C14 ga_23 + N10 C14 C13 ga_27 + N10 C14 C15 ga_27 + C13 C14 C15 ga_27 + C14 C13 C12 ga_27 + C14 C15 C16 ga_27 + C13 C12 C11 ga_27 + C15 C16 C11 ga_27 + C12 C11 C16 ga_27 + C12 C11 C ga_27 + C16 C11 C ga_27 + C11 C O ga_30 + C11 C N ga_19 + O C N ga_33 + C N H ga_32 + C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA CT ga_13 + CB CA CT ga_13 + CA CB CG ga_15 + CB CG CD ga_15 + CG CD OE1 ga_22 + CG CD OE2 ga_22 + OE1 CD OE2 ga_38 + CA CT O1 ga_22 + CA CT O2 ga_22 + O1 CT O2 ga_38 + [ impropers ] +; ai aj ak al gromos type + N1 C2 N3 C4 gi_1 + C2 N1 N3 NA2 gi_1 + C2 N1 C8A C4A gi_1 + C2 N3 C4 C4A gi_1 + NA2 HA21 HA22 C2 gi_1 + N3 C2 C4 HA3 gi_1 + N3 C4 C4A C8A gi_1 + C4 N3 C4A OA4 gi_1 + C4 C4A C8A N1 gi_1 + C4A C4 N5 C8A gi_1 + C4A N5 C6 C7 gi_1 + N5 C4A C8A N8 gi_1 + N5 C6 C7 N8 gi_1 + C6 N5 C7 C9 gi_1 + C6 C7 N8 C8A gi_1 + C7 N8 C8A C4A gi_1 + C8A N1 C2 N3 gi_1 + C8A N1 N8 C4A gi_1 + C8A C4A N5 C6 gi_1 + N10 C9 C14 H10 gi_1 + C14 C13 C15 N10 gi_1 + C14 C13 C12 C11 gi_1 + C14 C15 C16 C11 gi_1 + C13 C14 C15 C16 gi_1 + C13 C12 C11 C16 gi_1 + C15 C14 C13 C12 gi_1 + C15 C16 C11 C12 gi_1 + C11 C12 C16 C gi_1 + C C11 N O gi_1 + N C CA H gi_1 + CA N CT CB gi_2 + CD OE1 OE2 CG gi_1 + CT CA O2 O1 gi_1 + [ dihedrals ] +; ai aj ak al gromos type + N1 C2 NA2 HA21 gd_14 + N5 C6 C9 N10 gd_40 + C6 C9 N10 C14 gd_39 + C9 N10 C14 C13 gd_14 + C12 C11 C N gd_10 + C11 C N CA gd_14 + C N CA CT gd_39 + N CA CB CG gd_34 + N CA CT O1 gd_40 + CA CB CG CD gd_34 + CB CG CD OE1 gd_40 + +[ DHF ] + [ atoms ] + N1 NR -0.36000 0 + C2 C 0.36000 0 + NA2 NT -0.83000 1 + HA21 H 0.41500 1 + HA22 H 0.41500 1 + N3 NR -0.28000 2 + HA3 H 0.28000 2 + C4 C 0.38000 3 + OA4 O -0.38000 3 + C4A C 0.00000 4 + N5 NR -0.36000 4 + C6 C 0.36000 4 + C7 CH2 0.00000 5 + N8 NR -0.28000 5 + HA8 H 0.28000 5 + C8A C 0.00000 5 + C9 CH2 0.00000 6 + N10 NE -0.28000 6 + H10 H 0.28000 6 + C14 C 0.00000 7 + C13 CR1 0.00000 7 + C15 CR1 0.00000 7 + C12 CR1 0.00000 8 + C16 CR1 0.00000 8 + C11 C 0.00000 8 + C C 0.38000 9 + O O -0.38000 9 + N N -0.28000 10 + H H 0.28000 10 + CA CH1 0.00000 11 + CB CH2 0.00000 11 + CG CH2 0.00000 11 + CD C 0.27000 12 + OE1 OM -0.63500 12 + OE2 OM -0.63500 12 + CT C 0.27000 13 + O1 OM -0.63500 13 + O2 OM -0.63500 13 + [ bonds ] + N1 C2 gb_12 + N1 C8A gb_12 + C2 NA2 gb_9 + C2 N3 gb_17 + NA2 HA21 gb_2 + NA2 HA22 gb_2 + N3 HA3 gb_2 + N3 C4 gb_17 + C4 OA4 gb_5 + C4 C4A gb_16 + C4A N5 gb_12 + C4A C8A gb_16 + N5 C6 gb_12 + C6 C7 gb_15 + C6 C9 gb_27 + C7 N8 gb_17 + N8 HA8 gb_2 + N8 C8A gb_17 + C9 N10 gb_21 + N10 H10 gb_2 + N10 C14 gb_11 + C14 C13 gb_16 + C14 C15 gb_16 + C13 C12 gb_16 + C15 C16 gb_16 + C12 C11 gb_16 + C16 C11 gb_16 + C11 C gb_27 + C O gb_5 + C N gb_10 + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA CT gb_27 + CB CG gb_27 + CG CD gb_27 + CD OE1 gb_6 + CD OE2 gb_6 + CT O1 gb_6 + CT O2 gb_6 + [ exclusions ] +; ai aj + N1 HA3 + N1 C4 + N1 N5 + N1 C7 + N1 HA8 + C2 OA4 + C2 C4A + C2 N8 + NA2 HA3 + NA2 C4 + NA2 C8A + N3 N5 + N3 C8A + HA3 OA4 + HA3 C4A + C4 C6 + C4 N8 + OA4 N5 + OA4 C8A + C4A C7 + C4A HA8 + C4A C9 + N5 N8 + C6 HA8 + C6 C8A + N8 C9 + N10 C12 + N10 C16 + C14 C11 + C13 C16 + C13 C + C15 C12 + C15 C + [ angles ] +; ai aj ak gromos type + C2 N1 C8A ga_27 + N1 C2 NA2 ga_27 + N1 C2 N3 ga_27 + NA2 C2 N3 ga_27 + C2 NA2 HA21 ga_23 + C2 NA2 HA22 ga_23 + HA21 NA2 HA22 ga_24 + C2 N3 HA3 ga_25 + C2 N3 C4 ga_27 + HA3 N3 C4 ga_25 + N3 C4 OA4 ga_27 + N3 C4 C4A ga_27 + OA4 C4 C4A ga_27 + C4 C4A N5 ga_27 + C4 C4A C8A ga_27 + N5 C4A C8A ga_27 + C4A N5 C6 ga_27 + N5 C6 C7 ga_27 + N5 C6 C9 ga_27 + C7 C6 C9 ga_27 + C6 C7 N8 ga_27 + C7 N8 HA8 ga_25 + C7 N8 C8A ga_27 + HA8 N8 C8A ga_25 + N1 C8A C4A ga_27 + N1 C8A N8 ga_27 + C4A C8A N8 ga_27 + C6 C9 N10 ga_15 + C9 N10 H10 ga_20 + C9 N10 C14 ga_33 + H10 N10 C14 ga_23 + N10 C14 C13 ga_27 + N10 C14 C15 ga_27 + C13 C14 C15 ga_27 + C14 C13 C12 ga_27 + C14 C15 C16 ga_27 + C13 C12 C11 ga_27 + C15 C16 C11 ga_27 + C12 C11 C16 ga_27 + C12 C11 C ga_27 + C16 C11 C ga_27 + C11 C O ga_30 + C11 C N ga_19 + O C N ga_33 + C N H ga_32 + C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA CT ga_13 + CB CA CT ga_13 + CA CB CG ga_15 + CB CG CD ga_15 + CG CD OE1 ga_22 + CG CD OE2 ga_22 + OE1 CD OE2 ga_38 + CA CT O1 ga_22 + CA CT O2 ga_22 + O1 CT O2 ga_38 + [ impropers ] +; ai aj ak al gromos type + N1 C2 N3 C4 gi_1 + C2 N1 N3 NA2 gi_1 + C2 N1 C8A C4A gi_1 + C2 N3 C4 C4A gi_1 + NA2 HA21 HA22 C2 gi_1 + N3 C2 C4 HA3 gi_1 + N3 C4 C4A C8A gi_1 + C4 N3 C4A OA4 gi_1 + C4 C4A C8A N1 gi_1 + C4A C4 N5 C8A gi_1 + C4A N5 C6 C7 gi_1 + N5 C4A C8A N8 gi_1 + N5 C6 C7 N8 gi_1 + C6 N5 C7 C9 gi_1 + C6 C7 N8 C8A gi_1 + C7 N8 C8A C4A gi_1 + N8 C7 C8A HA8 gi_1 + C8A N1 C2 N3 gi_1 + C8A N1 N8 C4A gi_1 + C8A C4A N5 C6 gi_1 + N10 C9 C14 H10 gi_1 + C14 C13 C15 N10 gi_1 + C14 C13 C12 C11 gi_1 + C14 C15 C16 C11 gi_1 + C13 C14 C15 C16 gi_1 + C13 C12 C11 C16 gi_1 + C15 C14 C13 C12 gi_1 + C15 C16 C11 C12 gi_1 + C11 C12 C16 C gi_1 + C C11 N O gi_1 + N C CA H gi_1 + CA N CT CB gi_2 + CD OE1 OE2 CG gi_1 + CT CA O2 O1 gi_1 + [ dihedrals ] +; ai aj ak al gromos type + N1 C2 NA2 HA21 gd_14 + N5 C6 C9 N10 gd_40 + C6 C9 N10 C14 gd_39 + C9 N10 C14 C13 gd_14 + C12 C11 C N gd_10 + C11 C N CA gd_14 + C N CA CT gd_39 + N CA CB CG gd_34 + N CA CT O1 gd_40 + CA CB CG CD gd_34 + CB CG CD OE1 gd_40 + +[ THF ] + [ atoms ] + N1 NR -0.36000 0 + C2 C 0.36000 0 + NA2 NT -0.83000 1 + HA21 H 0.41500 1 + HA22 H 0.41500 1 + N3 NR -0.28000 2 + HA3 H 0.28000 2 + C4 C 0.38000 3 + OA4 O -0.38000 3 + C4A C 0.00000 4 + N5 NR -0.28000 4 + HA5 H 0.28000 4 + C6 CH1 0.00000 4 + C7 CH2 0.00000 5 + N8 NR -0.28000 5 + HA8 H 0.28000 5 + C8A C 0.00000 5 + C9 CH2 0.00000 6 + N10 NE -0.28000 6 + H10 H 0.28000 6 + C14 C 0.00000 7 + C13 CR1 0.00000 7 + C15 CR1 0.00000 7 + C12 CR1 0.00000 8 + C16 CR1 0.00000 8 + C11 C 0.00000 8 + C C 0.38000 9 + O O -0.38000 9 + N N -0.28000 10 + H H 0.28000 10 + CA CH1 0.00000 11 + CB CH2 0.00000 11 + CG CH2 0.00000 11 + CD C 0.27000 12 + OE1 OM -0.63500 12 + OE2 OM -0.63500 12 + CT C 0.27000 13 + O1 OM -0.63500 13 + O2 OM -0.63500 13 + [ bonds ] + N1 C2 gb_12 + N1 C8A gb_12 + C2 NA2 gb_9 + C2 N3 gb_17 + NA2 HA21 gb_2 + NA2 HA22 gb_2 + N3 HA3 gb_2 + N3 C4 gb_17 + C4 OA4 gb_5 + C4 C4A gb_16 + C4A N5 gb_17 + C4A C8A gb_16 + N5 HA5 gb_2 + N5 C6 gb_23 + C6 C7 gb_26 + C6 C9 gb_27 + C7 N8 gb_23 + N8 HA8 gb_2 + N8 C8A gb_17 + C9 N10 gb_21 + N10 H10 gb_2 + N10 C14 gb_11 + C14 C13 gb_16 + C14 C15 gb_16 + C13 C12 gb_16 + C15 C16 gb_16 + C12 C11 gb_16 + C16 C11 gb_16 + C11 C gb_27 + C O gb_5 + C N gb_10 + N H gb_2 + N CA gb_21 + CA CB gb_27 + CA CT gb_27 + CB CG gb_27 + CG CD gb_27 + CD OE1 gb_6 + CD OE2 gb_6 + CT O1 gb_6 + CT O2 gb_6 + [ exclusions ] +; ai aj + N1 HA3 + N1 C4 + N1 N5 + C2 OA4 + C2 C4A + C2 N8 + NA2 HA3 + NA2 C4 + NA2 C8A + N3 N5 + N3 C8A + HA3 OA4 + HA3 C4A + C4 N8 + OA4 N5 + OA4 C8A + N10 C12 + N10 C16 + C14 C11 + C13 C16 + C13 C + C15 C12 + C15 C + [ angles ] +; ai aj ak gromos type + C2 N1 C8A ga_27 + N1 C2 NA2 ga_27 + N1 C2 N3 ga_27 + NA2 C2 N3 ga_27 + C2 NA2 HA21 ga_23 + C2 NA2 HA22 ga_23 + HA21 NA2 HA22 ga_24 + C2 N3 HA3 ga_25 + C2 N3 C4 ga_27 + HA3 N3 C4 ga_25 + N3 C4 OA4 ga_27 + N3 C4 C4A ga_27 + OA4 C4 C4A ga_27 + C4 C4A N5 ga_27 + C4 C4A C8A ga_27 + N5 C4A C8A ga_27 + C4A N5 HA5 ga_25 + C4A N5 C6 ga_27 + HA5 N5 C6 ga_25 + N5 C6 C7 ga_8 + N5 C6 C9 ga_8 + C7 C6 C9 ga_8 + C6 C7 N8 ga_8 + C7 N8 HA8 ga_25 + C7 N8 C8A ga_27 + HA8 N8 C8A ga_25 + N1 C8A C4A ga_27 + N1 C8A N8 ga_27 + C4A C8A N8 ga_27 + C6 C9 N10 ga_15 + C9 N10 H10 ga_20 + C9 N10 C14 ga_33 + H10 N10 C14 ga_23 + N10 C14 C13 ga_27 + N10 C14 C15 ga_27 + C13 C14 C15 ga_27 + C14 C13 C12 ga_27 + C14 C15 C16 ga_27 + C13 C12 C11 ga_27 + C15 C16 C11 ga_27 + C12 C11 C16 ga_27 + C12 C11 C ga_27 + C16 C11 C ga_27 + C11 C O ga_30 + C11 C N ga_19 + O C N ga_33 + C N H ga_32 + C N CA ga_31 + H N CA ga_18 + N CA CB ga_13 + N CA CT ga_13 + CB CA CT ga_13 + CA CB CG ga_15 + CB CG CD ga_15 + CG CD OE1 ga_22 + CG CD OE2 ga_22 + OE1 CD OE2 ga_38 + CA CT O1 ga_22 + CA CT O2 ga_22 + O1 CT O2 ga_38 + [ impropers ] +; ai aj ak al gromos type + N1 C2 N3 C4 gi_1 + C2 N1 N3 NA2 gi_1 + C2 N1 C8A C4A gi_1 + C2 N3 C4 C4A gi_1 + NA2 HA21 HA22 C2 gi_1 + N3 C2 C4 HA3 gi_1 + N3 C4 C4A C8A gi_1 + C4 N3 C4A OA4 gi_1 + C4 C4A C8A N1 gi_1 + C4A C4 N5 C8A gi_1 + C4A N5 C6 C7 gi_1 + N5 C4A C6 HA5 gi_1 + N5 C4A C8A N8 gi_1 + N5 C6 C7 N8 gi_1 + C6 N5 C7 C9 gi_1 + C6 C7 N8 C8A gi_1 + C7 N8 C8A C4A gi_1 + N8 C7 C8A HA8 gi_1 + C8A N1 C2 N3 gi_1 + C8A N1 N8 C4A gi_1 + C8A C4A N5 C6 gi_1 + N10 C9 C14 H10 gi_1 + C14 C13 C15 N10 gi_1 + C14 C13 C12 C11 gi_1 + C14 C15 C16 C11 gi_1 + C13 C14 C15 C16 gi_1 + C13 C12 C11 C16 gi_1 + C15 C14 C13 C12 gi_1 + C15 C16 C11 C12 gi_1 + C11 C12 C16 C gi_1 + C C11 N O gi_1 + N C CA H gi_1 + CA N CT CB gi_2 + CD OE1 OE2 CG gi_1 + CT CA O2 O1 gi_1 + [ dihedrals ] +; ai aj ak al gromos type + N1 C2 NA2 HA21 gd_14 + N5 C6 C9 N10 gd_40 + C6 C9 N10 C14 gd_39 + C9 N10 C14 C13 gd_14 + C12 C11 C N gd_10 + C11 C N CA gd_14 + C N CA CT gd_39 + N CA CB CG gd_34 + N CA CT O1 gd_40 + CA CB CG CD gd_34 + CB CG CD OE1 gd_40 + +[ TMP ] + [ atoms ] + N1 NR -0.36000 0 + C2 C 0.36000 0 + NA2 NT -0.83000 1 + HA21 H 0.41500 1 + HA22 H 0.41500 1 + N3 NR -0.36000 2 + C4 C 0.36000 2 + NA4 NT -0.83000 3 + HA41 H 0.41500 3 + HA42 H 0.41500 3 + C5 C 0.00000 4 + C6 CR1 0.00000 4 + C7 CH2 0.00000 4 + C11 C 0.00000 5 + C12 CR1 0.00000 5 + C16 CR1 0.00000 5 + C13 C 0.18000 6 + O13 OA -0.36000 6 + CM13 CH3 0.18000 6 + C15 C 0.18000 7 + O15 OA -0.36000 7 + CM15 CH3 0.18000 7 + C14 C 0.18000 8 + O14 OA -0.36000 8 + CM14 CH3 0.18000 8 + [ bonds ] + N1 C2 gb_12 + N1 C6 gb_7 + C2 NA2 gb_9 + C2 N3 gb_12 + NA2 HA21 gb_2 + NA2 HA22 gb_2 + N3 C4 gb_12 + C4 NA4 gb_9 + C4 C5 gb_16 + NA4 HA41 gb_2 + NA4 HA42 gb_2 + C5 C6 gb_16 + C5 C7 gb_27 + C7 C11 gb_27 + C11 C12 gb_16 + C11 C16 gb_16 + C12 C13 gb_16 + C16 C15 gb_16 + C13 O13 gb_13 + C13 C14 gb_16 + O13 CM13 gb_18 + C15 O15 gb_13 + C15 C14 gb_16 + O15 CM15 gb_18 + C14 O14 gb_13 + O14 CM14 gb_18 + [ exclusions ] +; ai aj + N1 C4 + N1 C7 + C2 NA4 + C2 C5 + NA2 C4 + NA2 C6 + N3 C6 + N3 C7 + C7 C13 + C7 C15 + C11 O13 + C11 O15 + C11 C14 + C12 C15 + C12 O14 + C16 C13 + C16 O14 + C13 O15 + O13 C15 + O13 O14 + O15 O14 + [ angles ] +; ai aj ak gromos type + C2 N1 C6 ga_27 + N1 C2 NA2 ga_27 + N1 C2 N3 ga_27 + NA2 C2 N3 ga_27 + C2 NA2 HA21 ga_23 + C2 NA2 HA22 ga_23 + HA21 NA2 HA22 ga_24 + C2 N3 C4 ga_27 + N3 C4 NA4 ga_27 + N3 C4 C5 ga_27 + NA4 C4 C5 ga_27 + C4 NA4 HA41 ga_23 + C4 NA4 HA42 ga_23 + HA41 NA4 HA42 ga_24 + C4 C5 C6 ga_27 + C4 C5 C7 ga_27 + C6 C5 C7 ga_27 + N1 C6 C5 ga_27 + C5 C7 C11 ga_15 + C7 C11 C12 ga_27 + C7 C11 C16 ga_27 + C12 C11 C16 ga_27 + C11 C12 C13 ga_27 + C11 C16 C15 ga_27 + C12 C13 O13 ga_27 + C12 C13 C14 ga_27 + O13 C13 C14 ga_27 + C13 O13 CM13 ga_20 + C16 C15 O15 ga_27 + C16 C15 C14 ga_27 + O15 C15 C14 ga_27 + C15 O15 CM15 ga_20 + C13 C14 C15 ga_27 + C13 C14 O14 ga_27 + C15 C14 O14 ga_27 + C14 O14 CM14 ga_20 + [ impropers ] +; ai aj ak al gromos type + N1 C2 N3 C4 gi_1 + C2 N1 N3 NA2 gi_1 + C2 N1 C6 C5 gi_1 + C2 N3 C4 C5 gi_1 + NA2 HA21 HA22 C2 gi_1 + N3 C4 C5 C6 gi_1 + C4 N3 C5 NA4 gi_1 + C4 C5 C6 N1 gi_1 + NA4 HA41 HA42 C4 gi_1 + C5 C4 C6 C7 gi_1 + C6 N1 C2 N3 gi_1 + C11 C12 C16 C7 gi_1 + C11 C12 C13 C14 gi_1 + C11 C16 C15 C14 gi_1 + C12 C11 C16 C15 gi_1 + C12 C13 C14 C15 gi_1 + C16 C11 C12 C13 gi_1 + C16 C15 C14 C13 gi_1 + C13 C12 O13 C14 gi_1 + C15 C16 O15 C14 gi_1 + C14 C13 O14 C15 gi_1 + [ dihedrals ] +; ai aj ak al gromos type + N1 C2 NA2 HA21 gd_14 + C5 C4 NA4 HA41 gd_14 + C4 C5 C7 C11 gd_40 + C5 C7 C11 C12 gd_40 + C12 C13 O13 CM13 gd_11 + C12 C13 O13 CM13 gd_12 + C16 C15 O15 CM15 gd_11 + C16 C15 O15 CM15 gd_12 + C13 C14 O14 CM14 gd_11 + +[ TMPH ] + [ atoms ] + N1 NR -0.28000 0 + HA1 H 0.28000 0 + C2 C 0.00000 0 + NA2 NT -0.83000 1 + HA21 H 0.41500 1 + HA22 H 0.41500 1 + N3 NR -0.36000 2 + C4 C 0.36000 2 + NA4 NT -0.83000 3 + HA41 H 0.41500 3 + HA42 H 0.41500 3 + C5 C 0.00000 4 + C6 CR1 0.00000 4 + C7 CH2 0.00000 4 + C11 C 0.00000 5 + C12 CR1 0.00000 5 + C16 CR1 0.00000 5 + C13 C 0.18000 6 + O13 OA -0.36000 6 + CM13 CH3 0.18000 6 + C15 C 0.18000 7 + O15 OA -0.36000 7 + CM15 CH3 0.18000 7 + C14 C 0.18000 8 + O14 OA -0.36000 8 + CM14 CH3 0.18000 8 + [ bonds ] + N1 HA1 gb_2 + N1 C2 gb_17 + N1 C6 gb_17 + C2 NA2 gb_9 + C2 N3 gb_12 + NA2 HA21 gb_2 + NA2 HA22 gb_2 + N3 C4 gb_12 + C4 NA4 gb_9 + C4 C5 gb_16 + NA4 HA41 gb_2 + NA4 HA42 gb_2 + C5 C6 gb_16 + C5 C7 gb_27 + C7 C11 gb_27 + C11 C12 gb_16 + C11 C16 gb_16 + C12 C13 gb_16 + C16 C15 gb_16 + C13 O13 gb_13 + C13 C14 gb_16 + O13 CM13 gb_18 + C15 O15 gb_13 + C15 C14 gb_16 + O15 CM15 gb_18 + C14 O14 gb_13 + O14 CM14 gb_18 + [ exclusions ] +; ai aj + N1 C4 + N1 C7 + HA1 NA2 + HA1 N3 + HA1 C5 + C2 NA4 + C2 C5 + NA2 C4 + NA2 C6 + N3 C6 + N3 C7 + NA4 C6 + NA4 C7 + C7 C13 + C7 C15 + C11 O13 + C11 O15 + C11 C14 + C12 C15 + C12 O14 + C16 C13 + C16 O14 + C13 O15 + O13 C15 + O13 O14 + O15 O14 + [ angles ] +; ai aj ak gromos type + HA1 N1 C2 ga_25 + HA1 N1 C6 ga_25 + C2 N1 C6 ga_27 + N1 C2 NA2 ga_27 + N1 C2 N3 ga_27 + NA2 C2 N3 ga_27 + C2 NA2 HA21 ga_23 + C2 NA2 HA22 ga_23 + HA21 NA2 HA22 ga_24 + C2 N3 C4 ga_27 + N3 C4 NA4 ga_27 + N3 C4 C5 ga_27 + NA4 C4 C5 ga_27 + C4 NA4 HA41 ga_23 + C4 NA4 HA42 ga_23 + HA41 NA4 HA42 ga_24 + C4 C5 C6 ga_27 + C4 C5 C7 ga_27 + C6 C5 C7 ga_27 + N1 C6 C5 ga_27 + C5 C7 C11 ga_15 + C7 C11 C12 ga_27 + C7 C11 C16 ga_27 + C12 C11 C16 ga_27 + C11 C12 C13 ga_27 + C11 C16 C15 ga_27 + C12 C13 O13 ga_27 + C12 C13 C14 ga_27 + O13 C13 C14 ga_27 + C13 O13 CM13 ga_20 + C16 C15 O15 ga_27 + C16 C15 C14 ga_27 + O15 C15 C14 ga_27 + C15 O15 CM15 ga_20 + C13 C14 C15 ga_27 + C13 C14 O14 ga_27 + C15 C14 O14 ga_27 + C14 O14 CM14 ga_20 + [ impropers ] +; ai aj ak al gromos type + N1 C2 N3 C4 gi_1 + N1 C2 C6 HA1 gi_1 + C2 N1 N3 NA2 gi_1 + C2 N1 C6 C5 gi_1 + C2 N3 C4 C5 gi_1 + NA2 HA21 HA22 C2 gi_1 + N3 C4 C5 C6 gi_1 + C4 N3 C5 NA4 gi_1 + C4 C5 C6 N1 gi_1 + NA4 HA41 HA42 C4 gi_1 + C5 C4 C6 C7 gi_1 + C6 N1 C2 N3 gi_1 + C11 C12 C16 C7 gi_1 + C11 C12 C13 C14 gi_1 + C11 C16 C15 C14 gi_1 + C12 C11 C16 C15 gi_1 + C12 C13 C14 C15 gi_1 + C16 C11 C12 C13 gi_1 + C16 C15 C14 C13 gi_1 + C13 C12 O13 C14 gi_1 + C15 C16 O15 C14 gi_1 + C14 C13 O14 C15 gi_1 + [ dihedrals ] +; ai aj ak al gromos type + N1 C2 NA2 HA21 gd_14 + C5 C4 NA4 HA41 gd_14 + C4 C5 C7 C11 gd_40 + C5 C7 C11 C12 gd_40 + C12 C13 O13 CM13 gd_11 + C12 C13 O13 CM13 gd_12 + C16 C15 O15 CM15 gd_11 + C16 C15 O15 CM15 gd_12 + C13 C14 O14 CM14 gd_11 + +[ TMPHP ] + [ atoms ] + N1 NR -0.36000 0 + HA1 H 0.36000 0 + C2 C 0.60000 0 + NA2 NT -0.73000 1 + HA21 H 0.41500 1 + HA22 H 0.41500 1 + N3 NR -0.36000 2 + C4 C 0.36000 2 + NA4 NT -0.83000 3 + HA41 H 0.41500 3 + HA42 H 0.41500 3 + C5 C 0.10000 4 + C6 CR1 0.20000 4 + C7 CH2 0.00000 4 + C11 C 0.00000 5 + C12 CR1 0.00000 5 + C16 CR1 0.00000 5 + C13 C 0.18000 6 + O13 OA -0.36000 6 + CM13 CH3 0.18000 6 + C15 C 0.18000 7 + O15 OA -0.36000 7 + CM15 CH3 0.18000 7 + C14 C 0.18000 8 + O14 OA -0.36000 8 + CM14 CH3 0.18000 8 + [ bonds ] + N1 HA1 gb_2 + N1 C2 gb_17 + N1 C6 gb_17 + C2 NA2 gb_9 + C2 N3 gb_12 + NA2 HA21 gb_2 + NA2 HA22 gb_2 + N3 C4 gb_12 + C4 NA4 gb_9 + C4 C5 gb_16 + NA4 HA41 gb_2 + NA4 HA42 gb_2 + C5 C6 gb_16 + C5 C7 gb_27 + C7 C11 gb_27 + C11 C12 gb_16 + C11 C16 gb_16 + C12 C13 gb_16 + C16 C15 gb_16 + C13 O13 gb_13 + C13 C14 gb_16 + O13 CM13 gb_18 + C15 O15 gb_13 + C15 C14 gb_16 + O15 CM15 gb_18 + C14 O14 gb_13 + O14 CM14 gb_18 + [ exclusions ] +; ai aj + N1 C4 + N1 C7 + HA1 NA2 + HA1 N3 + HA1 C5 + C2 NA4 + C2 C5 + NA2 C4 + NA2 C6 + N3 C6 + N3 C7 + NA4 C6 + NA4 C7 + C7 C13 + C7 C15 + C11 O13 + C11 O15 + C11 C14 + C12 C15 + C12 O14 + C16 C13 + C16 O14 + C13 O15 + O13 C15 + O13 O14 + O15 O14 + [ angles ] +; ai aj ak gromos type + HA1 N1 C2 ga_25 + HA1 N1 C6 ga_25 + C2 N1 C6 ga_27 + N1 C2 NA2 ga_27 + N1 C2 N3 ga_27 + NA2 C2 N3 ga_27 + C2 NA2 HA21 ga_23 + C2 NA2 HA22 ga_23 + HA21 NA2 HA22 ga_24 + C2 N3 C4 ga_27 + N3 C4 NA4 ga_27 + N3 C4 C5 ga_27 + NA4 C4 C5 ga_27 + C4 NA4 HA41 ga_23 + C4 NA4 HA42 ga_23 + HA41 NA4 HA42 ga_24 + C4 C5 C6 ga_27 + C4 C5 C7 ga_27 + C6 C5 C7 ga_27 + N1 C6 C5 ga_27 + C5 C7 C11 ga_15 + C7 C11 C12 ga_27 + C7 C11 C16 ga_27 + C12 C11 C16 ga_27 + C11 C12 C13 ga_27 + C11 C16 C15 ga_27 + C12 C13 O13 ga_27 + C12 C13 C14 ga_27 + O13 C13 C14 ga_27 + C13 O13 CM13 ga_20 + C16 C15 O15 ga_27 + C16 C15 C14 ga_27 + O15 C15 C14 ga_27 + C15 O15 CM15 ga_20 + C13 C14 C15 ga_27 + C13 C14 O14 ga_27 + C15 C14 O14 ga_27 + C14 O14 CM14 ga_20 + [ impropers ] +; ai aj ak al gromos type + N1 C2 N3 C4 gi_1 + N1 C2 C6 HA1 gi_1 + C2 N1 N3 NA2 gi_1 + C2 N1 C6 C5 gi_1 + C2 N3 C4 C5 gi_1 + NA2 HA21 HA22 C2 gi_1 + N3 C4 C5 C6 gi_1 + C4 N3 C5 NA4 gi_1 + C4 C5 C6 N1 gi_1 + NA4 HA41 HA42 C4 gi_1 + C5 C4 C6 C7 gi_1 + C6 N1 C2 N3 gi_1 + C11 C12 C16 C7 gi_1 + C11 C12 C13 C14 gi_1 + C11 C16 C15 C14 gi_1 + C12 C11 C16 C15 gi_1 + C12 C13 C14 C15 gi_1 + C16 C11 C12 C13 gi_1 + C16 C15 C14 C13 gi_1 + C13 C12 O13 C14 gi_1 + C15 C16 O15 C14 gi_1 + C14 C13 O14 C15 gi_1 + [ dihedrals ] +; ai aj ak al gromos type + N1 C2 NA2 HA21 gd_14 + C5 C4 NA4 HA41 gd_14 + C4 C5 C7 C11 gd_40 + C5 C7 C11 C12 gd_40 + C12 C13 O13 CM13 gd_11 + C12 C13 O13 CM13 gd_12 + C16 C15 O15 CM15 gd_11 + C16 C15 O15 CM15 gd_12 + C13 C14 O14 CM14 gd_11 + +[ PDG ] + [ atoms ] + P P 0.63000 0 + O1P OM -0.63500 0 + O2P OM -0.63500 0 + O3P OA -0.54800 0 + H3P H 0.39800 0 + O4P OA -0.36000 0 + C1 CH2 0.15000 0 + C2 CH1 0.15000 1 + O2 OA -0.54800 1 + H2 H 0.39800 1 + C3 C 0.27000 2 + OT1 OM -0.63500 2 + OT2 OM -0.63500 2 + [ bonds ] + P O1P gb_24 + P O2P gb_24 + P O3P gb_28 + P O4P gb_28 + O3P H3P gb_1 + O4P C1 gb_18 + C1 C2 gb_27 + C2 O2 gb_18 + C2 C3 gb_27 + O2 H2 gb_1 + C3 OT1 gb_6 + C3 OT2 gb_6 + [ exclusions ] +; ai aj + O1P H3P + O2P H3P + H3P O4P + [ angles ] +; ai aj ak gromos type + O1P P O2P ga_29 + O1P P O3P ga_14 + O1P P O4P ga_14 + O2P P O3P ga_14 + O2P P O4P ga_14 + O3P P O4P ga_5 + P O3P H3P ga_12 + P O4P C1 ga_26 + O4P C1 C2 ga_15 + C1 C2 O2 ga_15 + C1 C2 C3 ga_13 + O2 C2 C3 ga_13 + C2 O2 H2 ga_12 + C2 C3 OT1 ga_22 + C2 C3 OT2 ga_22 + OT1 C3 OT2 ga_38 + [ impropers ] +; ai aj ak al gromos type + C2 C1 C3 O2 gi_2 + C3 C2 OT2 OT1 gi_1 + [ dihedrals ] +; ai aj ak al gromos type + O4P P O3P H3P gd_19 + O4P P O3P H3P gd_22 + O3P P O4P C1 gd_19 + O3P P O4P C1 gd_22 + P O4P C1 C2 gd_29 + O4P C1 C2 C3 gd_34 + C1 C2 O2 H2 gd_23 + C1 C2 C3 OT1 gd_40 + +[ ATP ] + [ atoms ] + AN9 NR -0.20000 0 + AC4 C 0.20000 0 + AN3 NR -0.36000 1 + AC2 CR1 0.36000 1 + AN1 NR -0.36000 2 + AC6 C 0.36000 2 + AN6 NT -0.83000 3 + AH61 H 0.41500 3 + AH62 H 0.41500 3 + AC5 C 0.00000 4 + AN7 NR -0.36000 4 + AC8 CR1 0.36000 4 + AC1* CH1 0.20000 5 + AO4* OA -0.36000 5 + AC4* CH1 0.16000 5 + AC2* CH1 0.15000 6 + AO2* OA -0.54800 6 + AH2* H 0.39800 6 + AC3* CH1 0.15000 7 + AO3* OA -0.54800 7 + AH3* H 0.39800 7 + AC5* CH2 0.00000 8 + AO5* OA -0.36000 9 + APA P 0.70500 9 +AO1PA OM -0.63500 9 +AO2PA OM -0.63500 9 +AO3PA OA -0.36000 10 + APB P 0.70500 10 +AO1PB OM -0.63500 10 +AO2PB OM -0.63500 10 +AO3PB OA -0.36000 11 + APG P 0.63000 11 +AO1PG OM -0.63500 11 +AO2PG OM -0.63500 11 +AO3PG OA -0.54800 11 +AH3PG H 0.39800 11 + [ bonds ] + AN9 AC4 gb_10 + AN9 AC8 gb_10 + AN9 AC1* gb_22 + AC4 AN3 gb_12 + AC4 AC5 gb_16 + AN3 AC2 gb_7 + AC2 AN1 gb_7 + AN1 AC6 gb_12 + AC6 AN6 gb_9 + AC6 AC5 gb_16 + AN6 AH61 gb_2 + AN6 AH62 gb_2 + AC5 AN7 gb_10 + AN7 AC8 gb_10 + AC1* AO4* gb_20 + AC1* AC2* gb_26 + AO4* AC4* gb_20 + AC4* AC3* gb_26 + AC4* AC5* gb_26 + AC2* AO2* gb_20 + AC2* AC3* gb_26 + AO2* AH2* gb_1 + AC3* AO3* gb_20 + AO3* AH3* gb_1 + AC5* AO5* gb_20 + AO5* APA gb_28 + APA AO1PA gb_24 + APA AO2PA gb_24 + APA AO3PA gb_28 +AO3PA APB gb_28 + APB AO1PB gb_24 + APB AO2PB gb_24 + APB AO3PB gb_28 +AO3PB APG gb_28 + APG AO1PG gb_24 + APG AO2PG gb_24 + APG AO3PG gb_28 +AO3PG AH3PG gb_1 + [ exclusions ] +; ai aj + AN9 AC2 + AN9 AC6 + AC4 AN1 + AC4 AN6 + AN3 AC6 + AN3 AN7 + AN3 AC8 + AN3 AC1* + AC2 AN6 + AC2 AC5 + AN1 AN7 + AC6 AC8 + AC5 AC1* + AN7 AC1* +AO3PB AH3PG +AO1PG AH3PG +AO2PG AH3PG + [ angles ] +; ai aj ak gromos type + AC4 AN9 AC8 ga_7 + AC4 AN9 AC1* ga_37 + AC8 AN9 AC1* ga_37 + AN9 AC4 AN3 ga_39 + AN9 AC4 AC5 ga_7 + AN3 AC4 AC5 ga_27 + AC4 AN3 AC2 ga_27 + AN3 AC2 AN1 ga_27 + AC2 AN1 AC6 ga_27 + AN1 AC6 AN6 ga_27 + AN1 AC6 AC5 ga_27 + AN6 AC6 AC5 ga_27 + AC6 AN6 AH61 ga_23 + AC6 AN6 AH62 ga_23 + AH61 AN6 AH62 ga_24 + AC4 AC5 AC6 ga_27 + AC4 AC5 AN7 ga_7 + AC6 AC5 AN7 ga_39 + AC5 AN7 AC8 ga_7 + AN9 AC8 AN7 ga_7 + AN9 AC1* AO4* ga_9 + AN9 AC1* AC2* ga_9 + AO4* AC1* AC2* ga_9 + AC1* AO4* AC4* ga_10 + AO4* AC4* AC3* ga_9 + AO4* AC4* AC5* ga_9 + AC3* AC4* AC5* ga_8 + AC1* AC2* AO2* ga_9 + AC1* AC2* AC3* ga_8 + AO2* AC2* AC3* ga_9 + AC2* AO2* AH2* ga_12 + AC4* AC3* AC2* ga_8 + AC4* AC3* AO3* ga_9 + AC2* AC3* AO3* ga_9 + AC3* AO3* AH3* ga_12 + AC4* AC5* AO5* ga_9 + AC5* AO5* APA ga_26 + AO5* APA AO1PA ga_14 + AO5* APA AO2PA ga_14 + AO5* APA AO3PA ga_5 +AO1PA APA AO2PA ga_29 +AO1PA APA AO3PA ga_14 +AO2PA APA AO3PA ga_14 + APA AO3PA APB ga_26 +AO3PA APB AO1PB ga_14 +AO3PA APB AO2PB ga_14 +AO3PA APB AO3PB ga_5 +AO1PB APB AO2PB ga_29 +AO1PB APB AO3PB ga_14 +AO2PB APB AO3PB ga_14 + APB AO3PB APG ga_26 +AO3PB APG AO1PG ga_14 +AO3PB APG AO2PG ga_14 +AO3PB APG AO3PG ga_5 +AO1PG APG AO2PG ga_29 +AO1PG APG AO3PG ga_14 +AO2PG APG AO3PG ga_14 + APG AO3PG AH3PG ga_12 + [ impropers ] +; ai aj ak al gromos type + AN9 AC4 AC5 AN7 gi_1 + AC4 AN9 AN3 AC5 gi_1 + AC4 AN9 AC8 AN7 gi_1 + AC4 AN3 AC2 AN1 gi_1 + AC4 AC5 AN7 AC8 gi_1 + AN3 AC4 AC5 AC6 gi_1 + AN3 AC2 AN1 AC6 gi_1 + AC2 AN1 AC6 AC5 gi_1 + AN1 AC6 AC5 AC4 gi_1 + AN6 AN1 AC5 AC6 gi_1 + AN6 AH61 AH62 AC6 gi_1 + AC5 AC4 AN3 AC2 gi_1 + AC5 AC6 AN7 AC4 gi_1 + AC5 AN7 AC8 AN9 gi_1 + AC8 AN9 AC4 AC5 gi_1 + AC1* AN9 AO4* AC2* gi_2 + AC1* AC4 AC8 AN9 gi_1 + AC4* AO4* AC5* AC3* gi_2 + AC2* AO2* AC3* AC1* gi_2 + AC3* AC2* AO3* AC4* gi_2 + [ dihedrals ] +; ai aj ak al gromos type + AC4 AN9 AC1* AO4* gd_16 + AC5 AC6 AN6 AH61 gd_14 + AC2* AC1* AO4* AC4* gd_29 + AN9 AC1* AC2* AO2* gd_17 + AO4* AC1* AC2* AO2* gd_18 + AO4* AC1* AC2* AC3* gd_17 + AO4* AC1* AC2* AC3* gd_34 + AC1* AO4* AC4* AC3* gd_29 + AO4* AC4* AC3* AC2* gd_17 + AO4* AC4* AC3* AO3* gd_18 + AC5* AC4* AC3* AC2* gd_34 + AC5* AC4* AC3* AO3* gd_17 + AO4* AC4* AC5* AO5* gd_18 + AC3* AC4* AC5* AO5* gd_17 + AC3* AC4* AC5* AO5* gd_34 + AC1* AC2* AO2* AH2* gd_23 + AC1* AC2* AC3* AC4* gd_34 + AC1* AC2* AC3* AO3* gd_17 + AO2* AC2* AC3* AC4* gd_17 + AO2* AC2* AC3* AO3* gd_18 + AC4* AC3* AO3* AH3* gd_23 + AC4* AC5* AO5* APA gd_29 + AC5* AO5* APA AO3PA gd_19 + AC5* AO5* APA AO3PA gd_22 + AO5* APA AO3PA APB gd_19 + AO5* APA AO3PA APB gd_22 + APA AO3PA APB AO3PB gd_19 + APA AO3PA APB AO3PB gd_22 +AO3PA APB AO3PB APG gd_19 +AO3PA APB AO3PB APG gd_22 + APB AO3PB APG AO3PG gd_19 + APB AO3PB APG AO3PG gd_22 +AO3PB APG AO3PG AH3PG gd_19 +AO3PB APG AO3PG AH3PG gd_22 + +[ PMB ] + [ atoms ] + PC8 CH3 0.00000 0 + PC5 C 0.00000 0 + PC4 CR1 0.00000 0 + PC6 CR1 0.00000 0 + PC3 CR1 0.00000 1 + PC7 CR1 0.00000 1 + PC2 C 0.00000 1 + PC1 CH0 0.00000 2 + PO OM -0.60000 2 + PHC1 HC -0.20000 2 + PHC2 HC -0.20000 2 + [ bonds ] + PC8 PC5 gb_27 + PC5 PC4 gb_16 + PC5 PC6 gb_16 + PC4 PC3 gb_16 + PC6 PC7 gb_16 + PC3 PC2 gb_16 + PC7 PC2 gb_16 + PC2 PC1 gb_27 + PC1 PO gb_19 + PC1 PHC1 gb_3 + PC1 PHC2 gb_3 + [ exclusions ] +; ai aj + PC8 PC3 + PC8 PC7 + PC5 PC2 + PC4 PC7 + PC4 PC1 + PC6 PC3 + PC6 PC1 + [ angles ] +; ai aj ak gromos type + PC8 PC5 PC4 ga_27 + PC8 PC5 PC6 ga_27 + PC4 PC5 PC6 ga_27 + PC5 PC4 PC3 ga_27 + PC5 PC6 PC7 ga_27 + PC4 PC3 PC2 ga_27 + PC6 PC7 PC2 ga_27 + PC3 PC2 PC7 ga_27 + PC3 PC2 PC1 ga_27 + PC7 PC2 PC1 ga_27 + PC2 PC1 PO ga_13 + PC2 PC1 PHC1 ga_11 + PC2 PC1 PHC2 ga_11 + PO PC1 PHC1 ga_11 + PO PC1 PHC2 ga_11 + PHC1 PC1 PHC2 ga_10 + [ impropers ] +; ai aj ak al gromos type + PC5 PC4 PC6 PC8 gi_1 + PC5 PC4 PC3 PC2 gi_1 + PC5 PC6 PC7 PC2 gi_1 + PC4 PC5 PC6 PC7 gi_1 + PC4 PC3 PC2 PC7 gi_1 + PC6 PC5 PC4 PC3 gi_1 + PC6 PC7 PC2 PC3 gi_1 + PC2 PC3 PC7 PC1 gi_1 + [ dihedrals ] +; ai aj ak al gromos type + PC3 PC2 PC1 PO gd_40 + +[ PMBH ] + [ atoms ] + PC8 CH3 0.00000 0 + PC5 C 0.00000 0 + PC4 CR1 0.00000 0 + PC6 CR1 0.00000 0 + PC3 CR1 0.00000 1 + PC7 CR1 0.00000 1 + PC2 C 0.00000 1 + PC1 CH0 -0.05000 2 + PO OA -0.54800 2 + PH H 0.39800 2 + PHC1 HC 0.10000 2 + PHC2 HC 0.10000 2 + [ bonds ] + PC8 PC5 gb_27 + PC5 PC4 gb_16 + PC5 PC6 gb_16 + PC4 PC3 gb_16 + PC6 PC7 gb_16 + PC3 PC2 gb_16 + PC7 PC2 gb_16 + PC2 PC1 gb_27 + PC1 PO gb_13 + PC1 PHC1 gb_3 + PC1 PHC2 gb_3 + PO PH gb_1 + [ exclusions ] +; ai aj + PC8 PC3 + PC8 PC7 + PC5 PC2 + PC4 PC7 + PC4 PC1 + PC6 PC3 + PC6 PC1 + [ angles ] +; ai aj ak gromos type + PC8 PC5 PC4 ga_27 + PC8 PC5 PC6 ga_27 + PC4 PC5 PC6 ga_27 + PC5 PC4 PC3 ga_27 + PC5 PC6 PC7 ga_27 + PC4 PC3 PC2 ga_27 + PC6 PC7 PC2 ga_27 + PC3 PC2 PC7 ga_27 + PC3 PC2 PC1 ga_27 + PC7 PC2 PC1 ga_27 + PC2 PC1 PO ga_13 + PC2 PC1 PHC1 ga_11 + PC2 PC1 PHC2 ga_11 + PO PC1 PHC1 ga_11 + PO PC1 PHC2 ga_11 + PHC1 PC1 PHC2 ga_10 + PC1 PO PH ga_12 + [ impropers ] +; ai aj ak al gromos type + PC5 PC4 PC6 PC8 gi_1 + PC5 PC4 PC3 PC2 gi_1 + PC5 PC6 PC7 PC2 gi_1 + PC4 PC5 PC6 PC7 gi_1 + PC4 PC3 PC2 PC7 gi_1 + PC6 PC5 PC4 PC3 gi_1 + PC6 PC7 PC2 PC3 gi_1 + PC2 PC3 PC7 PC1 gi_1 + [ dihedrals ] +; ai aj ak al gromos type + PC3 PC2 PC1 PO gd_40 + PC2 PC1 PO PH gd_23 + +[ BA ] + [ atoms ] + C3 C -0.10000 0 + H3 HC 0.10000 0 + C2 C -0.10000 1 + H2 HC 0.10000 1 + C4 C -0.10000 2 + H4 HC 0.10000 2 + C1 C -0.10000 3 + H1 HC 0.10000 3 + C5 C -0.10000 4 + H5 HC 0.10000 4 + C6 C 0.00000 5 + C7 C 0.53000 6 + O8 O -0.38000 6 + O9 OA -0.54800 6 + H9 H 0.39800 6 + [ bonds ] + C3 H3 gb_3 + C3 C2 gb_16 + C3 C4 gb_16 + C2 H2 gb_3 + C2 C1 gb_16 + C4 H4 gb_3 + C4 C5 gb_16 + C1 H1 gb_3 + C1 C6 gb_16 + C5 H5 gb_3 + C5 C6 gb_16 + C6 C7 gb_23 + C7 O8 gb_5 + C7 O9 gb_13 + O9 H9 gb_1 + [ exclusions ] +; ai aj + C3 H1 + C3 H5 + C3 C6 + H3 H2 + H3 H4 + H3 C1 + H3 C5 + C2 H4 + C2 C5 + C2 C7 + H2 C4 + H2 H1 + H2 C6 + C4 C1 + C4 C7 + H4 H5 + H4 C6 + C1 H5 + H1 C5 + H1 C7 + H5 C7 + [ angles ] +; ai aj ak gromos type + H3 C3 C2 ga_25 + H3 C3 C4 ga_25 + C2 C3 C4 ga_27 + C3 C2 H2 ga_25 + C3 C2 C1 ga_27 + H2 C2 C1 ga_25 + C3 C4 H4 ga_25 + C3 C4 C5 ga_27 + H4 C4 C5 ga_25 + C2 C1 H1 ga_25 + C2 C1 C6 ga_27 + H1 C1 C6 ga_25 + C4 C5 H5 ga_25 + C4 C5 C6 ga_27 + H5 C5 C6 ga_25 + C1 C6 C5 ga_27 + C1 C6 C7 ga_27 + C5 C6 C7 ga_27 + C6 C7 O8 ga_30 + C6 C7 O9 ga_19 + O8 C7 O9 ga_33 + C7 O9 H9 ga_12 + [ impropers ] +; ai aj ak al gromos type + C3 C2 C4 H3 gi_1 + C3 C2 C1 C6 gi_1 + C3 C4 C5 C6 gi_1 + C2 C3 C4 C5 gi_1 + C2 C1 C6 C5 gi_1 + H2 C3 C1 C2 gi_1 + C4 C3 C2 C1 gi_1 + C4 C5 C6 C1 gi_1 + H4 C3 C5 C4 gi_1 + C1 C2 C6 H1 gi_1 + C5 C4 C6 H5 gi_1 + C6 C1 C5 C7 gi_1 + C7 O8 O9 C6 gi_1 + [ dihedrals ] +; ai aj ak al gromos type + C1 C6 C7 O9 gd_10 + C6 C7 O9 H9 gd_12 + +[ RTOL ] + [ atoms ] + C18 CH3 0.00000 0 + C17 CH3 0.00000 0 + C1 CH0 0.00000 0 + C2 CH2r 0.00000 1 + C3 CH2r 0.00000 1 + C4 CH2r 0.00000 1 + C5 C 0.00000 2 + C16 CH3 0.00000 2 + C6 C 0.00000 2 + C7 CR1 0.00000 3 + C8 CR1 0.00000 3 + C9 C 0.00000 4 + C19 CH3 0.00000 4 + C10 CR1 0.00000 4 + C11 CR1 0.00000 5 + C12 CR1 0.00000 5 + C13 C 0.00000 6 + C20 CH3 0.00000 6 + C14 CR1 0.00000 6 + C15 CH2 0.15000 7 + O21 OA -0.54800 7 + H21 H 0.39800 7 + [ bonds ] + C18 C1 gb_27 + C17 C1 gb_27 + C1 C2 gb_27 + C1 C6 gb_27 + C2 C3 gb_27 + C3 C4 gb_27 + C4 C5 gb_27 + C5 C16 gb_27 + C5 C6 gb_10 + C6 C7 gb_23 + C7 C8 gb_13 + C8 C9 gb_23 + C9 C19 gb_27 + C9 C10 gb_13 + C10 C11 gb_23 + C11 C12 gb_13 + C12 C13 gb_23 + C13 C20 gb_27 + C13 C14 gb_13 + C14 C15 gb_23 + C15 O21 gb_18 + O21 H21 gb_1 + [ angles ] +; ai aj ak gromos type + C18 C1 C17 ga_13 + C18 C1 C2 ga_13 + C18 C1 C6 ga_13 + C17 C1 C2 ga_13 + C17 C1 C6 ga_13 + C2 C1 C6 ga_13 + C1 C2 C3 ga_13 + C2 C3 C4 ga_13 + C3 C4 C5 ga_13 + C4 C5 C16 ga_27 + C4 C5 C6 ga_27 + C16 C5 C6 ga_27 + C1 C6 C5 ga_27 + C1 C6 C7 ga_27 + C5 C6 C7 ga_27 + C6 C7 C8 ga_27 + C7 C8 C9 ga_27 + C8 C9 C19 ga_27 + C8 C9 C10 ga_27 + C19 C9 C10 ga_27 + C9 C10 C11 ga_27 + C10 C11 C12 ga_27 + C11 C12 C13 ga_27 + C12 C13 C20 ga_27 + C12 C13 C14 ga_27 + C20 C13 C14 ga_27 + C13 C14 C15 ga_27 + C14 C15 O21 ga_13 + C15 O21 H21 ga_12 + [ impropers ] +; ai aj ak al gromos type + C5 C4 C6 C16 gi_1 + C6 C1 C7 C5 gi_1 + C9 C8 C10 C19 gi_1 + C13 C12 C14 C20 gi_1 + [ dihedrals ] +; ai aj ak al gromos type + C6 C1 C2 C3 gd_34 + C2 C1 C6 C5 gd_34 + C1 C2 C3 C4 gd_34 + C2 C3 C4 C5 gd_34 + C3 C4 C5 C6 gd_34 + C4 C5 C6 C1 gd_14 + C5 C6 C7 C8 gd_34 + C6 C7 C8 C9 gd_14 + C7 C8 C9 C10 gd_12 + C8 C9 C10 C11 gd_14 + C9 C10 C11 C12 gd_12 + C10 C11 C12 C13 gd_14 + C11 C12 C13 C14 gd_12 + C12 C13 C14 C15 gd_14 + C13 C14 C15 O21 gd_40 + C14 C15 O21 H21 gd_23 + +[ TEMP ] + [ atoms ] + O1 O -0.20000 0 + N1 NR -0.03600 0 + C1 CH0 0.11800 0 + C4 CH0 0.11800 0 + CA C 0.00000 1 + C3 CR1 0.00000 1 + C6 CH3 0.00000 2 + C7 CH3 0.00000 3 + C8 CH3 0.00000 4 + C9 CH3 0.00000 5 + C5 C 0.38000 6 + O5 O -0.38000 6 + [ bonds ] + O1 N1 gb_6 + N1 C1 gb_22 + N1 C4 gb_22 + C1 CA gb_25 + C1 C6 gb_26 + C1 C7 gb_26 + C4 C3 gb_25 + C4 C8 gb_26 + C4 C9 gb_26 + CA C3 gb_7 + CA C5 gb_23 + C5 O5 gb_5 + C5 +N gb_10 + [ exclusions ] +; ai aj + O1 CA + O1 C3 + O1 C6 + O1 C7 + O1 C8 + O1 C9 + N1 C5 + C1 C8 + C1 C9 + C4 C6 + C4 C7 + C4 C5 + CA C8 + CA C9 + C3 C6 + C3 C7 + C6 C5 + C7 C5 + [ angles ] +; ai aj ak gromos type + O1 N1 C1 ga_31 + O1 N1 C4 ga_31 + C1 N1 C4 ga_19 + N1 C1 CA ga_3 + N1 C1 C6 ga_13 + N1 C1 C7 ga_13 + CA C1 C6 ga_16 + CA C1 C7 ga_16 + C6 C1 C7 ga_15 + N1 C4 C3 ga_3 + N1 C4 C8 ga_13 + N1 C4 C9 ga_13 + C3 C4 C8 ga_16 + C3 C4 C9 ga_16 + C8 C4 C9 ga_15 + C1 CA C3 ga_16 + C1 CA C5 ga_31 + C3 CA C5 ga_35 + C4 C3 CA ga_16 + CA C5 O5 ga_30 + CA C5 +N ga_19 + O5 C5 +N ga_33 + [ impropers ] +; ai aj ak al gromos type + N1 C1 C4 O1 gi_1 + N1 C1 CA C3 gi_1 + N1 C4 C3 CA gi_1 + C1 N1 C4 C3 gi_1 + C1 CA C3 C4 gi_1 + C4 N1 C1 CA gi_1 + CA C1 C3 C5 gi_1 + C5 CA +N O5 gi_1 + [ dihedrals ] +; ai aj ak al gromos type + C3 CA C5 +N gd_14 + +[ ETH ] + [ atoms ] + EO OM -0.60000 0 + EC1 CH2 -0.40000 0 + EC2 CH3 0.00000 0 + [ bonds ] + EO EC1 gb_19 + EC1 EC2 gb_27 + [ angles ] +; ai aj ak gromos type + EO EC1 EC2 ga_13 + [ impropers ] +; ai aj ak al gromos type + [ dihedrals ] +; ai aj ak al gromos type + +[ ETHH ] + [ atoms ] + EH H 0.40800 0 + EO OA -0.67400 0 + EC1 CH2 0.26600 0 + EC2 CH3 0.00000 1 + [ bonds ] + EH EO gb_1 + EO EC1 gb_18 + EC1 EC2 gb_27 + [ angles ] +; ai aj ak gromos type + EH EO EC1 ga_12 + EO EC1 EC2 ga_15 + [ impropers ] +; ai aj ak al gromos type + [ dihedrals ] +; ai aj ak al gromos type + EH EO EC1 EC2 gd_23 + +[ CH4 ] + [ atoms ] + CM CH4 0.00000 0 + [ bonds ] + [ angles ] +; ai aj ak gromos type + [ impropers ] +; ai aj ak al gromos type + [ dihedrals ] +; ai aj ak al gromos type + +[ AR ] + [ atoms ] + AR AR 0.00000 0 + [ bonds ] + [ angles ] +; ai aj ak gromos type + [ impropers ] +; ai aj ak al gromos type + [ dihedrals ] +; ai aj ak al gromos type + +[ SO42- ] + [ atoms ] + S S 0.54000 0 + O1 OM -0.63500 0 + O2 OM -0.63500 0 + O3 OM -0.63500 0 + O4 OM -0.63500 0 + [ bonds ] + S O1 gb_25 + S O2 gb_25 + S O3 gb_25 + S O4 gb_25 + [ angles ] +; ai aj ak gromos type + O1 S O2 ga_13 + O1 S O3 ga_13 + O1 S O4 ga_13 + O2 S O3 ga_13 + O2 S O4 ga_13 + O3 S O4 ga_13 + [ impropers ] +; ai aj ak al gromos type + [ dihedrals ] +; ai aj ak al gromos type + +[ ZN2+ ] + [ atoms ] + ZN ZN2+ 2.00000 0 + [ bonds ] + [ angles ] +; ai aj ak gromos type + [ impropers ] +; ai aj ak al gromos type + [ dihedrals ] +; ai aj ak al gromos type + +[ NA+ ] + [ atoms ] + NA NA+ 1.00000 0 + [ bonds ] + [ angles ] +; ai aj ak gromos type + [ impropers ] +; ai aj ak al gromos type + [ dihedrals ] +; ai aj ak al gromos type + +[ CL- ] + [ atoms ] + CL CL- -1.00000 0 + [ bonds ] + [ angles ] +; ai aj ak gromos type + [ impropers ] +; ai aj ak al gromos type + [ dihedrals ] +; ai aj ak al gromos type + +[ CA2+ ] + [ atoms ] + CA CA2+ 2.00000 0 + [ bonds ] + [ angles ] +; ai aj ak gromos type + [ impropers ] +; ai aj ak al gromos type + [ dihedrals ] +; ai aj ak al gromos type + +[ MG2+ ] + [ atoms ] + MG MG2+ 2.00000 0 + [ bonds ] + [ angles ] +; ai aj ak gromos type + [ impropers ] +; ai aj ak al gromos type + [ dihedrals ] +; ai aj ak al gromos type + +[ CU1+ ] + [ atoms ] + CU CU1+ 1.00000 0 + [ bonds ] + [ angles ] +; ai aj ak gromos type + [ impropers ] +; ai aj ak al gromos type + [ dihedrals ] +; ai aj ak al gromos type + +[ CU2+ ] + [ atoms ] + CU CU2+ 2.00000 0 + [ bonds ] + [ angles ] +; ai aj ak gromos type + [ impropers ] +; ai aj ak al gromos type + [ dihedrals ] +; ai aj ak al gromos type + +[ H2O ] + [ atoms ] + OW OW -0.82000 0 + HW1 H 0.41000 0 + HW2 H 0.41000 0 + [ bonds ] + OW HW1 gb_38 + OW HW2 gb_38 + HW1 HW2 gb_46 + [ angles ] +; ai aj ak gromos type + [ impropers ] +; ai aj ak al gromos type + [ dihedrals ] +; ai aj ak al gromos type + +[ HOH ] + [ atoms ] + OW OW -0.82000 0 + HW1 H 0.41000 0 + HW2 H 0.41000 0 + [ bonds ] + OW HW1 gb_38 + OW HW2 gb_38 + HW1 HW2 gb_46 + [ angles ] +; ai aj ak gromos type + [ impropers ] +; ai aj ak al gromos type + [ dihedrals ] +; ai aj ak al gromos type + +[ H2OE ] + [ atoms ] + OW OW -0.84760 0 + HW1 H 0.42380 0 + HW2 H 0.42380 0 + [ bonds ] + OW HW1 gb_38 + OW HW2 gb_38 + HW1 HW2 gb_46 + [ angles ] +; ai aj ak gromos type + [ impropers ] +; ai aj ak al gromos type + [ dihedrals ] +; ai aj ak al gromos type + +[ CHCL3 ] + [ atoms ] + CChl CCHL 0.17900 0 + HChl HCHL 0.08200 0 +CLCh1 CLCHL -0.08700 0 +CLCh2 CLCHL -0.08700 0 +CLCh3 CLCHL -0.08700 0 + [ bonds ] + CChl CLCh1 gb_40 + CChl CLCh2 gb_40 + CChl CLCh3 gb_40 + HChl CLCh1 gb_47 + HChl CLCh2 gb_47 + HChl CLCh3 gb_47 +CLCh1 CLCh2 gb_48 +CLCh1 CLCh3 gb_48 +CLCh2 CLCh3 gb_48 + [ angles ] +; ai aj ak gromos type + [ impropers ] +; ai aj ak al gromos type + [ dihedrals ] +; ai aj ak al gromos type + +[ DMSO ] + [ atoms ] +SDmso SDMSO 0.12753 0 +ODmso ODMSO -0.44753 0 +CDms1 CDMSO 0.16000 0 +CDms2 CDMSO 0.16000 0 + [ bonds ] +SDmso ODmso gb_41 +SDmso CDms1 gb_42 +SDmso CDms2 gb_42 +ODmso CDms1 gb_49 +ODmso CDms2 gb_49 +CDms1 CDms2 gb_50 + [ angles ] +; ai aj ak gromos type + [ impropers ] +; ai aj ak al gromos type + [ dihedrals ] +; ai aj ak al gromos type + +[ CH3OH ] + [ atoms ] + Omet OMET -0.67400 0 + HMet H 0.40800 0 + CMet CMET 0.26600 0 + [ bonds ] + Omet HMet gb_1 + Omet CMet gb_27 + HMet CMet gb_51 + [ angles ] +; ai aj ak gromos type + [ impropers ] +; ai aj ak al gromos type + [ dihedrals ] +; ai aj ak al gromos type + +[ CCL4 ] + [ atoms ] + CCl4 CCL4 0.00000 0 +CLCl1 CLCL4 0.00000 0 +CLCl2 CLCL4 0.00000 0 +CLCl3 CLCL4 0.00000 0 +CLCl4 CLCL4 0.00000 0 + [ bonds ] + CCl4 CLCl1 gb_43 + CCl4 CLCl2 gb_43 + CCl4 CLCl3 gb_43 + CCl4 CLCl4 gb_43 +CLCl1 CLCl2 gb_52 +CLCl1 CLCl3 gb_52 +CLCl1 CLCl4 gb_52 +CLCl2 CLCl3 gb_52 +CLCl2 CLCl4 gb_52 + [ angles ] +; ai aj ak gromos type + [ impropers ] +; ai aj ak al gromos type + [ dihedrals ] +; ai aj ak al gromos type + +[ TFE ] + [ atoms ] + HT H 0.41000 0 + OT OTFE -0.62500 0 + CH2T CHTFE 0.27300 0 + CT CTFE 0.45200 0 + F1T FTFE -0.17000 0 + F2T FTFE -0.17000 0 + F3T FTFE -0.17000 0 + [ bonds ] + HT OT gb_1 + OT CH2T gb_18 + CH2T CT gb_27 + CT F1T gb_13 + CT F2T gb_13 + CT F3T gb_13 + [ angles ] +; ai aj ak gromos type + HT OT CH2T ga_50 + OT CH2T CT ga_51 + CH2T CT F1T ga_52 + CH2T CT F2T ga_52 + CH2T CT F3T ga_52 + F1T CT F2T ga_49 + F1T CT F3T ga_49 + F2T CT F3T ga_49 + [ impropers ] +; ai aj ak al gromos type + [ dihedrals ] +; ai aj ak al gromos type + HT OT CH2T CT gd_24 + +[ UREA ] + [ atoms ] + OU OUREA -0.39000 0 + CU CUREA 0.14200 0 + N1U NUREA -0.54200 0 + H11U H 0.33300 0 + H12U H 0.33300 0 + N2U NUREA -0.54200 0 + H21U H 0.33300 0 + H22U H 0.33300 0 + [ bonds ] + OU CU gb_44 + CU N1U gb_45 + CU N2U gb_45 + N1U H11U gb_2 + N1U H12U gb_2 + N2U H21U gb_2 + N2U H22U gb_2 + [ exclusions ] +; ai aj + OU H11U + OU H12U + OU H21U + OU H22U + N1U H21U + N1U H22U + H11U N2U + H11U H21U + H11U H22U + H12U N2U + H12U H21U + H12U H22U + [ angles ] +; ai aj ak gromos type + OU CU N1U ga_54 + OU CU N2U ga_54 + N1U CU N2U ga_53 + CU N1U H11U ga_23 + CU N1U H12U ga_23 + H11U N1U H12U ga_24 + CU N2U H21U ga_23 + CU N2U H22U ga_23 + H21U N2U H22U ga_24 + [ impropers ] +; ai aj ak al gromos type + CU N1U N2U OU gi_1 + N1U H11U H12U CU gi_1 + N2U H21U H22U CU gi_1 + [ dihedrals ] +; ai aj ak al gromos type + OU CU N1U H11U gd_15 + OU CU N2U H21U gd_15 + diff --git a/share/top/gromos54a7.ff/aminoacids.vsd b/share/top/gromos54a7.ff/aminoacids.vsd new file mode 100644 index 0000000000..07e2be1a12 --- /dev/null +++ b/share/top/gromos54a7.ff/aminoacids.vsd @@ -0,0 +1,169 @@ +; no CH3 groups - Gromos96 is a united atom forcefield +[ NH3 ] + NL C MNH3 + NL CH1 MNH3 + NL CH2 MNH3 +[ NH2 ] + NT planar + NZ planar + NL C MNH3 + NL CH1 MNH3 + NL CH2 MNH3 + +; Data for generating dummy aromatic rings. +; Actually we dont need all these bonds and angles, +; but by specifying them here it is easier to improve +; the dummy generation code later. +[ PHE ] + CG CD1 0.139 + CG CD2 0.139 + CD1 CE1 0.139 + CD2 CE2 0.139 + CE1 CZ 0.139 + CE2 CZ 0.139 + CD1 HD1 0.109 + CD2 HD2 0.109 + CE1 HE1 0.109 + CE2 HE2 0.109 + CZ HZ 0.109 + CG CD1 CE1 120.0 + CD1 CE1 CZ 120.0 + CE1 CZ CE2 120.0 + CZ CE2 CD2 120.0 + CE2 CD2 CG 120.0 + CD2 CG CD1 120.0 + CG CD1 HD1 120.0 + CG CD2 HD2 120.0 + HD1 CD1 CE1 120.0 + CD1 CE1 HE1 120.0 + HE1 CE1 CZ 120.0 + CE1 CZ HZ 120.0 + HZ CZ CE2 120.0 + CZ CE2 HE2 120.0 + HE2 CE2 CD2 120.0 + HD2 CD2 CG 120.0 + +[ TYR ] + CG CD1 0.139 + CG CD2 0.139 + CD1 CE1 0.139 + CD2 CE2 0.139 + CE1 CZ 0.139 + CE2 CZ 0.139 + CD1 HD1 0.109 + CD2 HD2 0.109 + CE1 HE1 0.109 + CE2 HE2 0.109 + CZ OH 0.136 + OH HH 0.100 + CG CD1 CE1 120.0 + CD1 CE1 CZ 120.0 + CE1 CZ CE2 120.0 + CZ CE2 CD2 120.0 + CE2 CD2 CG 120.0 + CD2 CG CD1 120.0 + CG CD1 HD1 120.0 + CG CD2 HD2 120.0 + HD1 CD1 CE1 120.0 + CD1 CE1 HE1 120.0 + HE1 CE1 CZ 120.0 + CE1 CZ OH 120.0 + CZ OH HH 109.5 + OH CZ CE2 120.0 + CZ CE2 HE2 120.0 + HE2 CE2 CD2 120.0 + HD2 CD2 CG 120.0 + +[ TRP ] + CB CG 0.153 + CG CD1 0.133 + CD1 NE1 0.133 + NE1 CE2 0.133 + CE2 CD2 0.139 + CD2 CG 0.139 + CE2 CZ2 0.139 + CZ2 CH2 0.139 + CH2 CZ3 0.139 + CZ3 CE3 0.139 + CE3 CD2 0.139 + CD1 HD1 0.109 + NE1 HE1 0.100 + CE3 HE3 0.109 + CZ2 HZ2 0.109 + CZ3 HZ3 0.109 + CH2 HH2 0.109 + CB CG CD1 126.0 + CB CG CD2 126.0 + CG CD1 NE1 108.0 + CD1 NE1 CE2 108.0 + NE1 CE2 CD2 108.0 + CE2 CD2 CG 108.0 + CD2 CG CD1 108.0 + NE1 CE2 CZ2 132.0 + CE2 CD2 CE3 120.0 + CD2 CE2 CZ2 120.0 + CE2 CZ2 CH2 120.0 + CZ2 CH2 CZ3 120.0 + CH2 CZ3 CE3 120.0 + CZ3 CE3 CD2 120.0 + CE3 CD2 CG 132.0 + CG CD1 HD1 126.0 + HD1 CD1 NE1 126.0 + CD1 NE1 HE1 126.0 + HE1 NE1 CE2 126.0 + CZ3 CE3 HE3 120.0 + HE3 CE3 CD2 120.0 + CE2 CZ2 HZ2 120.0 + HZ2 CZ2 CH2 120.0 + CH2 CZ3 HZ3 120.0 + HZ3 CZ3 CE3 120.0 + CZ2 CH2 HH2 120.0 + HH2 CH2 CZ3 120.0 + +[ HISA ] + CG ND1 0.133 + ND1 CE1 0.133 + CE1 NE2 0.133 + NE2 CD2 0.133 + CD2 CG 0.133 + ND1 HD1 0.100 + CG ND1 CE1 108.0 + ND1 CE1 NE2 108.0 + CE1 NE2 CD2 108.0 + NE2 CD2 CG 108.0 + CD2 CG ND1 108.0 + CG ND1 HD1 126.0 + HD1 ND1 CE1 126.0 + +[ HISB ] + CG ND1 0.133 + ND1 CE1 0.133 + CE1 NE2 0.133 + NE2 CD2 0.133 + CD2 CG 0.133 + NE2 HE2 0.100 + CG ND1 CE1 108.0 + ND1 CE1 NE2 108.0 + CE1 NE2 CD2 108.0 + NE2 CD2 CG 108.0 + CD2 CG ND1 108.0 + CE1 NE2 HE2 126.0 + HE2 NE2 CD2 126.0 + +[ HISH ] + CG ND1 0.133 + ND1 CE1 0.133 + CE1 NE2 0.133 + NE2 CD2 0.133 + CD2 CG 0.133 + ND1 HD1 0.100 + NE2 HE2 0.100 + CG ND1 CE1 108.0 + ND1 CE1 NE2 108.0 + CE1 NE2 CD2 108.0 + NE2 CD2 CG 108.0 + CD2 CG ND1 108.0 + CG ND1 HD1 126.0 + HD1 ND1 CE1 126.0 + CE1 NE2 HE2 126.0 + HE2 NE2 CD2 126.0 diff --git a/share/top/gromos54a7.ff/atomtypes.atp b/share/top/gromos54a7.ff/atomtypes.atp new file mode 100644 index 0000000000..aace72e921 --- /dev/null +++ b/share/top/gromos54a7.ff/atomtypes.atp @@ -0,0 +1,57 @@ + O 15.99940 ; carbonyl oxygen (C=O) + OM 15.99940 ; carboxyl oxygen (CO-) + OA 15.99940 ; hydroxyl, sugar or ester oxygen + OE 15.99940 ; ether or ester oxygen + OW 15.99940 ; water oxygen + N 14.00670 ; peptide nitrogen (N or NH) + NT 14.00670 ; terminal nitrogen (NH2) + NL 14.00670 ; terminal nitrogen (NH3) + NR 14.00670 ; aromatic nitrogen + NZ 14.00670 ; Arg NH (NH2) + NE 14.00670 ; Arg NE (NH) + C 12.01100 ; bare carbon + CH0 12.0110 ; bare sp3 carbon, 4 bound heavy atoms + CH1 13.01900 ; aliphatic or sugar CH-group + CH2 14.02700 ; aliphatic or sugar CH2-group + CH3 15.03500 ; aliphatic CH3-group + CH4 16.04300 ; methane + CH2r 14.02700 ; CH2-group in a ring + CR1 13.01900 ; aromatic CH-group + HC 1.00800 ; hydrogen bound to carbon + H 1.00800 ; hydrogen not bound to carbon + DUM 0.00000 ; dummy atom, no idea what the mass should be. PT3-99 + S 32.06000 ; sulfur + CU1+ 63.54600 ; copper (charge 1+) + CU2+ 63.54600 ; copper (charge 2+) + FE 55.84700 ; iron (heme) + ZN2+ 65.37000 ; zinc (charge 2+) + MG2+ 24.30500 ; magnesium (charge 2+) + CA2+ 40.08000 ; calcium (charge 2+) + P 30.97380 ; phosphor + AR 39.94800 ; argon + F 18.99840 ; fluor (non-ionic) + CL 35.45300 ; chlorine (non-ionic) + BR 79.90400 ; bromine (non-ionic) + CMET 15.035 ; CH3-group in methanol (solvent) + OMET 15.9994 ; oxygen in methanol (solvent) + NA+ 22.9898 ; sodium (charge 1+) + CL- 35.45300 ; chlorine (charge 1-) + CCHL 12.011 ; carbon in chloroform (solvent) +CLCHL 35.453 ; chloride in chloroform (solvent) + HCHL 1.008 ; hydrogen in chloroform (solvent) +SDMSO 32.06000 ; DMSO Sulphur (solvent) +CDMSO 15.03500 ; DMSO Carbon (solvent) +ODMSO 15.99940 ; DMSO Oxygen (solvent) + CCL4 12.011 ; carbon in carbontetrachloride (solvent) +CLCL4 35.453 ; chloride in carbontetrachloride (solvent) + FTFE 18.99840 ; fluor in trifluoroethanol + CTFE 12.01100 ; carbon in trifluoroethanol +CHTFE 14.0270 ; CH2-group in trifluoroethanol + OTFE 15.99940 ; oxygen in trifluoroethanol +CUREA 12.01100 ; carbon in urea +OUREA 15.99940 ; oxygen in urea +NUREA 14.00670 ; nitrogen in urea + SI 28.08 ; silicon + MNH3 0 ; Dummy mass in rigid tetraedrical NH3 group + MW 0 ; Dummy mass in rigid tyrosine rings + CH3p 15.03500 ; Polar aliphatic CH3-group diff --git a/share/top/gromos54a7.ff/dppc.itp b/share/top/gromos54a7.ff/dppc.itp new file mode 100644 index 0000000000..ca82acea0f --- /dev/null +++ b/share/top/gromos54a7.ff/dppc.itp @@ -0,0 +1,284 @@ +; Parameters for DPPC (1,2-dipalmitoyl-sn-glycero-3-phosphocholine) +; To be used in conjunction with the GROMOS 54a7 forcefield files. +; Please cite the following references when using this topology: +; Poger D, van Gunsteren WF & Mark AE (2010) J. Comput. Chem. 31(6), 1117-1125 +; Poger D & Mark AE (2010) J. Chem. Theory Comput. 6(1), 325-336 + +[ moleculetype ] +; Name nrexcl +DPPC 3 + +[ atoms ] +; nr type resnr resid atom cgnr charge mass total_charge + 1 CH3p 1 DPPC CN1 1 0.400 15.0350 + 2 CH3p 1 DPPC CN2 1 0.400 15.0350 + 3 CH3p 1 DPPC CN3 1 0.400 15.0350 + 4 NL 1 DPPC NTM 1 -0.500 14.0067 + 5 CH2 1 DPPC CA 1 0.300 14.0270 ; 1.000 + 6 CH2 1 DPPC CB 2 0.400 14.0270 + 7 OA 1 DPPC OA 2 -0.800 15.9994 + 8 P 1 DPPC P 2 1.700 30.9738 + 9 OM 1 DPPC OB 2 -0.800 15.9994 + 10 OM 1 DPPC OC 2 -0.800 15.9994 + 11 OA 1 DPPC OD 2 -0.700 15.9994 ; -1.000 + 12 CH2 1 DPPC CC 3 0.400 14.0270 + 13 CH1 1 DPPC CD 3 0.300 13.0190 + 14 OE 1 DPPC OE 3 -0.700 15.9994 + 15 C 1 DPPC C1A 3 0.700 12.0110 + 16 O 1 DPPC OF 3 -0.700 15.9994 ; 0.000 + 17 CH2 1 DPPC C1B 4 0.000 14.0270 ; 0.000 + 18 CH2 1 DPPC C1C 5 0.000 14.0270 ; 0.000 + 19 CH2 1 DPPC C1D 6 0.000 14.0270 ; 0.000 + 20 CH2 1 DPPC C1E 7 0.000 14.0270 ; 0.000 + 21 CH2 1 DPPC C1F 8 0.000 14.0270 ; 0.000 + 22 CH2 1 DPPC C1G 9 0.000 14.0270 ; 0.000 + 23 CH2 1 DPPC C1H 10 0.000 14.0270 ; 0.000 + 24 CH2 1 DPPC C1I 11 0.000 14.0270 ; 0.000 + 25 CH2 1 DPPC C1J 12 0.000 14.0270 ; 0.000 + 26 CH2 1 DPPC C1K 13 0.000 14.0270 ; 0.000 + 27 CH2 1 DPPC C1L 14 0.000 14.0270 ; 0.000 + 28 CH2 1 DPPC C1M 15 0.000 14.0270 ; 0.000 + 29 CH2 1 DPPC C1N 16 0.000 14.0270 ; 0.000 + 30 CH2 1 DPPC C1O 17 0.000 14.0270 ; 0.000 + 31 CH3 1 DPPC C1P 18 0.000 15.0350 ; 0.000 + 32 CH2 1 DPPC CE 19 0.500 14.0270 + 33 OE 1 DPPC OG 19 -0.700 15.9994 + 34 C 1 DPPC C2A 19 0.800 12.0110 + 35 O 1 DPPC OH 19 -0.600 15.9994 ; 0.000 + 36 CH2 1 DPPC C2B 20 0.000 14.0270 ; 0.000 + 37 CH2 1 DPPC C2C 21 0.000 14.0270 ; 0.000 + 38 CH2 1 DPPC C2D 22 0.000 14.0270 ; 0.000 + 39 CH2 1 DPPC C2E 23 0.000 14.0270 ; 0.000 + 40 CH2 1 DPPC C2F 24 0.000 14.0270 ; 0.000 + 41 CH2 1 DPPC C2G 25 0.000 14.0270 ; 0.000 + 42 CH2 1 DPPC C2H 26 0.000 14.0270 ; 0.000 + 43 CH2 1 DPPC C2I 27 0.000 14.0270 ; 0.000 + 44 CH2 1 DPPC C2J 28 0.000 14.0270 ; 0.000 + 45 CH2 1 DPPC C2K 29 0.000 14.0270 ; 0.000 + 46 CH2 1 DPPC C2L 30 0.000 14.0270 ; 0.000 + 47 CH2 1 DPPC C2M 31 0.000 14.0270 ; 0.000 + 48 CH2 1 DPPC C2N 32 0.000 14.0270 ; 0.000 + 49 CH2 1 DPPC C2O 33 0.000 14.0270 ; 0.000 + 50 CH3 1 DPPC C2P 34 0.000 15.0350 ; 0.000 +; total charge of the molecule: 0.000 + +[ bonds ] +; ai aj funct c0 c1 + 1 4 2 gb_21 + 2 4 2 gb_21 + 3 4 2 gb_21 + 4 5 2 gb_21 + 5 6 2 gb_27 + 6 7 2 gb_18 + 7 8 2 gb_28 + 8 9 2 gb_24 + 8 10 2 gb_24 + 8 11 2 gb_28 + 11 12 2 gb_18 + 12 13 2 gb_27 + 13 14 2 gb_18 + 13 32 2 gb_27 + 14 15 2 gb_10 + 15 16 2 gb_5 + 15 17 2 gb_23 + 17 18 2 gb_27 + 18 19 2 gb_27 + 19 20 2 gb_27 + 20 21 2 gb_27 + 21 22 2 gb_27 + 22 23 2 gb_27 + 23 24 2 gb_27 + 24 25 2 gb_27 + 25 26 2 gb_27 + 26 27 2 gb_27 + 27 28 2 gb_27 + 28 29 2 gb_27 + 29 30 2 gb_27 + 30 31 2 gb_27 + 32 33 2 gb_18 + 33 34 2 gb_10 + 34 35 2 gb_5 + 34 36 2 gb_23 + 36 37 2 gb_27 + 37 38 2 gb_27 + 38 39 2 gb_27 + 39 40 2 gb_27 + 40 41 2 gb_27 + 41 42 2 gb_27 + 42 43 2 gb_27 + 43 44 2 gb_27 + 44 45 2 gb_27 + 45 46 2 gb_27 + 46 47 2 gb_27 + 47 48 2 gb_27 + 48 49 2 gb_27 + 49 50 2 gb_27 + +[ pairs ] +; ai aj funct ; all 1-4 pairs but the ones excluded in GROMOS itp + 1 6 1 + 2 6 1 + 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 32 1 + 12 15 1 + 12 33 1 + 13 16 1 + 13 17 1 + 13 34 1 + 14 18 1 + 14 33 1 + 15 19 1 + 15 32 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 32 35 1 + 32 36 1 + 33 37 1 + 34 38 1 + 35 37 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + +[ angles ] +; ai aj ak funct angle fc + 1 4 2 2 ga_13 + 1 4 3 2 ga_13 + 1 4 5 2 ga_13 + 2 4 3 2 ga_13 + 2 4 5 2 ga_13 + 3 4 5 2 ga_13 + 4 5 6 2 ga_15 + 5 6 7 2 ga_15 + 6 7 8 2 ga_26 + 7 8 9 2 ga_14 + 7 8 10 2 ga_14 + 7 8 11 2 ga_5 + 8 11 12 2 ga_26 + 9 8 10 2 ga_29 + 9 8 11 2 ga_14 + 10 8 11 2 ga_14 + 11 12 13 2 ga_15 + 12 13 14 2 ga_13 + 12 13 32 2 ga_13 + 13 14 15 2 ga_22 + 13 32 33 2 ga_15 + 14 13 32 2 ga_13 + 14 15 16 2 ga_31 + 14 15 17 2 ga_16 + 15 17 18 2 ga_15 + 16 15 17 2 ga_35 + 17 18 19 2 ga_15 + 18 19 20 2 ga_15 + 19 20 21 2 ga_15 + 20 21 22 2 ga_15 + 21 22 23 2 ga_15 + 22 23 24 2 ga_15 + 23 24 25 2 ga_15 + 24 25 26 2 ga_15 + 25 26 27 2 ga_15 + 26 27 28 2 ga_15 + 27 28 29 2 ga_15 + 28 29 30 2 ga_15 + 29 30 31 2 ga_15 + 32 33 34 2 ga_22 + 33 34 35 2 ga_31 + 33 34 36 2 ga_16 + 34 36 37 2 ga_15 + 35 34 36 2 ga_35 + 36 37 38 2 ga_15 + 37 38 39 2 ga_15 + 38 39 40 2 ga_15 + 39 40 41 2 ga_15 + 40 41 42 2 ga_15 + 41 42 43 2 ga_15 + 42 43 44 2 ga_15 + 43 44 45 2 ga_15 + 44 45 46 2 ga_15 + 45 46 47 2 ga_15 + 46 47 48 2 ga_15 + 47 48 49 2 ga_15 + 48 49 50 2 ga_15 + +[ dihedrals ] +; GROMOS improper dihedrals +; ai aj ak al funct angle fc + 13 14 32 12 2 gi_2 ; asymmetric atom CD + 15 14 16 17 2 gi_1 ; planarity of sn-2 carbonyl + 34 33 35 36 2 gi_1 ; planarity of sn-1 carbonyl + +[ dihedrals ] +; ai aj ak al funct ph0 cp mult + 1 4 5 6 1 gd_29 + 4 5 6 7 1 gd_4 + 4 5 6 7 1 gd_36 + 5 6 7 8 1 gd_29 + 6 7 8 11 1 gd_20 + 6 7 8 11 1 gd_27 + 7 8 11 12 1 gd_20 + 7 8 11 12 1 gd_27 + 8 11 12 13 1 gd_29 + 11 12 13 32 1 gd_34 + 12 13 14 15 1 gd_29 + 12 13 32 33 1 gd_34 + 13 14 15 17 1 gd_13 + 13 32 33 34 1 gd_29 + 14 15 17 18 1 gd_40 + 15 17 18 19 1 gd_34 + 17 18 19 20 1 gd_34 + 18 19 20 21 1 gd_34 + 19 20 21 22 1 gd_34 + 20 21 22 23 1 gd_34 + 21 22 23 24 1 gd_34 + 22 23 24 25 1 gd_34 + 23 24 25 26 1 gd_34 + 24 25 26 27 1 gd_34 + 25 26 27 28 1 gd_34 + 26 27 28 29 1 gd_34 + 27 28 29 30 1 gd_34 + 28 29 30 31 1 gd_34 + 32 33 34 36 1 gd_13 + 33 34 36 37 1 gd_40 + 34 36 37 38 1 gd_34 + 36 37 38 39 1 gd_34 + 37 38 39 40 1 gd_34 + 38 39 40 41 1 gd_34 + 39 40 41 42 1 gd_34 + 40 41 42 43 1 gd_34 + 41 42 43 44 1 gd_34 + 42 43 44 45 1 gd_34 + 43 44 45 46 1 gd_34 + 44 45 46 47 1 gd_34 + 45 46 47 48 1 gd_34 + 46 47 48 49 1 gd_34 + 47 48 49 50 1 gd_34 diff --git a/share/top/gromos54a7.ff/ff_dum.itp b/share/top/gromos54a7.ff/ff_dum.itp new file mode 100644 index 0000000000..6532598eb7 --- /dev/null +++ b/share/top/gromos54a7.ff/ff_dum.itp @@ -0,0 +1,35 @@ +; These constraints are used for vsite constructions as generated by pdb2gmx. +; Values depend on the details of the forcefield, vis. bondlengths and angles +; These parameters are designed to be used with the GROMACS forcefields +; ffgmx and ffgmx2 and with the GROMOS96 forcefields G43a1, G43a2 and G43b1. + +; Constraints for the rigid NH3/CH3 groups depend on the hygrogen mass, +; since an increased hydrogen mass translates into increased momentum of +; inertia which translates into a larger distance between the dummy masses. +#ifdef HEAVY_H +; now the constraints for the rigid NH3 groups +#define DC_MNC1 0.175695 +#define DC_MNC2 0.188288 +#define DC_MNMN 0.158884 +; now the constraints for the rigid CH3 groups +#define DC_MCN 0.198911 +#define DC_MCS 0.226838 +#define DC_MCC 0.204247 +#define DC_MCNR 0.199798 +#define DC_MCMC 0.184320 +#else +; now the constraints for the rigid NH3 groups +#define DC_MNC1 0.144494 +#define DC_MNC2 0.158002 +#define DC_MNMN 0.079442 +; now the constraints for the rigid CH3 groups +#define DC_MCN 0.161051 +#define DC_MCS 0.190961 +#define DC_MCC 0.166809 +#define DC_MCNR 0.162009 +#define DC_MCMC 0.092160 +#endif +; and the angle-constraints for OH and SH groups in proteins: +#define DC_CS 0.23721 +#define DC_CO 0.19849 +#define DC_PO 0.21603 diff --git a/share/top/gromos54a7.ff/ffbonded.itp b/share/top/gromos54a7.ff/ffbonded.itp new file mode 100644 index 0000000000..de0b512a0a --- /dev/null +++ b/share/top/gromos54a7.ff/ffbonded.itp @@ -0,0 +1,549 @@ +; Table 2.5.2.1 +; GROMOS bond-stretching parameters +; +; +; Bond type code +; Force constant +; Ideal bond length +; Examples of usage in terms of non-bonded atom types +; +; +; ICB(H)[N] CB[N] B0[N] +; +#define gb_1 0.1000 1.5700e+07 +; H - OA 750 +; +#define gb_2 0.1000 1.8700e+07 +; H - N (all) 895 +; +#define gb_3 0.1090 1.2300e+07 +; HC - C 700 +; +#define gb_4 0.112 3.7000e+07 +; C - O (CO in heme) 2220 +; +#define gb_5 0.1230 1.6600e+07 +; C - O 1200 +; +#define gb_6 0.1250 1.3400e+07 +; C - OM 1000 +; +#define gb_7 0.1320 1.2000e+07 +; CR1 - NR (6-ring) 1000 +; +#define gb_8 0.1330 8.8700e+06 +; H - S 750 +; +#define gb_9 0.1330 1.0600e+07 +; C - NT, NL 900 +; +#define gb_10 0.1330 1.1800e+07 +; C, CR1 - N, NR, CR1, C (peptide, 5-ring) 1000 +; +#define gb_11 0.1340 1.0500e+07 +; C - N, NZ, NE 900 +; +#define gb_12 0.1340 1.1700e+07 +; C - NR (no H) (6-ring) 1000 +; +#define gb_13 0.1360 1.0200e+07 +; C - OA 900 +; +#define gb_14 0.1380 1.1000e+07 +; C - NR (heme) 1000 +; +#define gb_15 0.1390 8.6600e+06 +; CH2 - C, CR1 (6-ring) 800 +; +#define gb_16 0.1390 1.0800e+07 +; C, CR1 - CH2, C, CR1 (6-ring) 1000 +; +#define gb_17 0.1400 8.5400e+06 +; C, CR1, CH2 - NR (6-ring) 800 +; +#define gb_18 0.1430 8.1800e+06 +; CHn - OA 800 +; +#define gb_19 0.1430 9.2100e+06 +; CHn - OM 900 +; +#define gb_20 0.1435 6.1000e+06 +; CHn - OA (sugar) 600 +; +#define gb_21 0.1470 8.7100e+06 +; CHn - N, NT, NL, NZ, NE 900 +; +#define gb_22 0.1480 5.7300e+06 +; CHn - NR (5-ring) 600 +; +#define gb_23 0.1480 7.6400e+06 +; CHn - NR (6-ring) 800 +; +#define gb_24 0.1480 8.6000e+06 +; O, OM - P 900 +; +#define gb_25 0.1500 8.3700e+06 +; O - S 900 +; +#define gb_26 0.1520 5.4300e+06 +; CHn - CHn (sugar) 600 +; +#define gb_27 0.1530 7.1500e+06 +; C, CHn - C, CHn 800 +; +#define gb_28 0.1610 4.8400e+06 +; OA - P 600 +; +#define gb_29 0.1630 4.7200e+06 +; OA - SI 600 +; +#define gb_30 0.1780 2.7200e+06 +; FE - C (Heme) +; +#define gb_31 0.1780 5.9400e+06 +; CH3 - S 900 +; +#define gb_32 0.1830 5.6200e+06 +; CH2 - S 900 +; +#define gb_33 0.1870 3.5900e+06 +; CH1 - SI 600 +; +#define gb_34 0.198 0.6400e+06 +; NR - FE 120 +; +#define gb_35 0.200 0.6280e+06 +; NR (heme) - FE 120 +; +#define gb_36 0.2040 5.0300e+06 +; S - S 1000 +; +#define gb_37 0.221 0.5400e+06 +; NR - FE 126 +; +#define gb_38 0.1000 2.3200e+07 +; HWat - OWat 1110 +; +#define gb_39 0.1100 1.2100e+07 +; HChl - CChl 700 +; +#define gb_40 0.1758 8.1200e+06 +; CChl - CLChl 1200 +; +#define gb_41 0.1530 8.0400e+06 +; ODmso - SDmso 900 +; +#define gb_42 0.193799 4.9500e+06 +; SDmso - CDmso 890 +; +#define gb_43 0.1760 8.1000e+06 +; CCl4 - CLCl4 1200 +; +#define gb_44 0.1265 1.3100e+07 +; CUrea - OUrea 1000 +; +#define gb_45 0.135 1.0300e+07 +; CUrea - NUrea 900 +; +#define gb_46 0.163299 8.7100e+06 +; HWat - HWat 1110 +; +#define gb_47 0.233839 2.6800e+06 +; HChl - CLChl 700 +; +#define gb_48 0.290283 2.9800e+06 +; CLChl - CLChl 1200 +; +#define gb_49 0.279388 2.3900e+06 +; ODmso - CDmso 890 +; +#define gb_50 0.291189 2.1900e+06 +; CDmso - CDmso 890 +; +#define gb_51 0.2077 3.9700e+06 +; HMet - CMet 820 +; +#define gb_52 0.287407 3.0400e+06 +; CLCl4 - CLCl4 1200 +; +;--- +; Table 2.5.3.1. +; GROMOS bond-angle bending parameters +; +; +; Bond-angle type code +; Force constant +; Ideal bond angle +; Example of usage in terms of non-bonded atom types +; +; +; ICT(H)[N] CT[N] (T0[N]) +; +#define ga_1 90.00 380.00 +; NR(heme) - FE - C 90 +; +#define ga_2 90.00 420.00 +; NR(heme) - FE - NR(heme) 100 +; +#define ga_3 96.00 405.00 +; H - S - CH2 95 +; +#define ga_4 100.00 475.00 +; CH2 - S - CH3 110 +; +#define ga_5 103.00 420.00 +; OA - P - OA 95 +; +#define ga_6 104.00 490.00 +; CH2 - S - S 110 +; +#define ga_7 108.00 465.00 +; NR, C, CR1(5-ring) 100 +; +#define ga_8 109.50 285.00 +; CHn - CHn - CHn, NR(6-ring) (sugar) 60 +; +#define ga_9 109.50 320.00 +; CHn, OA - CHn - OA, NR(ring) (sugar) 68 +; +#define ga_10 109.50 380.00 +; H - NL, NT - H, CHn - OA - CHn(sugar) 80 +; +#define ga_11 109.50 425.00 +; H - NL - C, CHn H - NT - CHn 90 +; +#define ga_12 109.50 450.00 +; X - OA, SI - X 95 +; +#define ga_13 109.50 520.00 +; CHn,C - CHn - C, CHn, OA, OM, N, NE 110 +; +#define ga_14 109.60 450.00 +; OM - P - OA 95 +; +#define ga_15 111.00 530.00 +; CHn - CHn - C, CHn, OA, NR, NT, NL 110 +; +#define ga_16 113.00 545.00 +; CHn - CH2 - S 110 +; +#define ga_17 115.00 50.00 +; NR(heme) - FE - NR 10 +; +#define ga_18 115.00 460.00 +; H - N - CHn 90 +; +#define ga_19 115.00 610.00 +; CHn, C - C - OA, N, NT, NL 120 +; +#define ga_20 116.00 465.00 +; H - NE - CH2 90 +; +#define ga_21 116.00 620.00 +; CH2 - N - CH1 120 +; +#define ga_22 117.00 635.00 +; CH3 - N - C, CHn - C - OM 120 +; +#define ga_23 120.00 390.00 +; H - NT, NZ, NE - C 70 +; +#define ga_24 120.00 445.00 +; H - NT, NZ - H 80 +; +#define ga_25 120.00 505.00 +; H - N - CH3, H, HC - 6-ring, H - NT - CHn 90 +; +#define ga_26 120.00 530.00 +; P, SI - OA - CHn, P 95 +; +#define ga_27 120.00 560.00 +; N, C, CR1 (6-ring, no H) 100 +; +#define ga_28 120.00 670.00 +; NZ - C - NZ, NE 120 +; +#define ga_29 120.00 780.00 +; OM - P - OM 140 +; +#define ga_30 121.00 685.00 +; O - C - CHn, C CH3 - N - CHn 120 +; +#define ga_31 122.00 700.00 +; CH1, CH2 - N - C 120 +; +#define ga_32 123.00 415.00 +; H - N - C 70 +; +#define ga_33 124.00 730.00 +; O - C - OA, N, NT, NL C - NE - CH2 120 +; +#define ga_34 125.00 375.00 +; FE - NR - CR1 (5-ring) 60 +; +#define ga_35 125.00 750.00 +; - 120 +; +#define ga_36 126.00 575.00 +; H, HC - 5-ring 90 +; +#define ga_37 126.00 640.00 +; X(noH) - 5-ring 100 +; +#define ga_38 126.00 770.00 +; OM - C - OM 120 +; +#define ga_39 132.00 760.00 +; 5, 6 ring connnection 100 +; +#define ga_40 155.00 2215.00 +; SI - OA - SI 95 +; +#define ga_41 180.00 91350.00 +; Fe - C - O (heme) 57 +; +#define ga_42 109.50 434.00 +; HWat - OWat - HWat 92 +; +#define ga_43 107.57 484.00 +; HChl - CChl - CLChl 105 +; +#define ga_44 111.30 632.00 +; CLChl - CChl - CLChl 131 +; +#define ga_45 97.40 469.00 +; CDmso - SDmso - CDmso 110 +; +#define ga_46 106.75 503.00 +; CDmso - SDmso - ODmso 110 +; +#define ga_47 108.53 443.00 +; HMet - OMet - CMet 95 +; +#define ga_48 109.50 618.00 +; CLCl4 - CCl4 - CLCl4 131 +; +#define ga_49 107.60 507.00 +; FTFE - CTFE - FTFE 100 +; +#define ga_50 109.50 448.00 +; HTFE - OTFE - CHTFE 85 +; +#define ga_51 110.3 524.00 +; OTFE - CHTFE - CTFE 97 +; +#define ga_52 111.4 532.00 +; CHTFE - CTFE - FTFE 95 +; +#define ga_53 117.2 636.00 +; NUrea - CUrea - NUrea 120 +; +#define ga_54 121.4 690.00 +; OUrea - CUrea - NUrea 120 +; +; Table 2.5.4.1 +; GROMOS improper (harmonic) dihedral angle parameters +; +; +; Improper dihedral-angle type code +; Force constant +; Ideal improper dihedral angle +; Example of usage +; +; +; ICQ(H)[N] CQ[N] (Q0[N]) +; +#define gi_1 0.0 167.42309 +; planar groups 40 +; +#define gi_2 35.26439 334.84617 +; tetrahedral centres 80 +; +#define gi_3 0.0 669.69235 +; heme iron 160 +; +#define gi_4 180.0 167.42309 +; planar groups 40 +; +#define gi_5 -35.26439 334.84617 +; tetrahedral centres 80 +; +; Table 2.5.5.1 (Note: changes with respect to the 43A1 table) +; GROMOS (trigonometric) dihedral torsional angle parameters +; +; +; Dihedral-angle type code +; Force constant +; Phase shift +; Multiplicity +; Example of usage in terms of non-bonded atom types +; +; +; ICP(H)[N] CP[N] PD[N] NP[N] +; +#define gd_1 180.000 2.67 1 +; CHn-CHn-CHn-OA (sugar) 0.6 +; +#define gd_2 180.000 3.41 1 +; OA-CHn-OA-CHn,H (beta sugar) 0.8 +; +#define gd_3 180.000 4.97 1 +; OA-CHn-CHn-OA (sugar) 1.2 +; +#define gd_4 180.000 5.86 1 +; N-CHn-CHn-OA (lipid) 1.4 +; +#define gd_5 180.000 9.35 1 +; OA-CHn-CHn-OA (sugar) 2.2 +; +#define gd_6 180.000 9.45 1 +; OA-CHn-OA-CHn,H (alpha sugar) 2.3 +; +#define gd_7 0.000 2.79 1 +; P-O5*-C5*-C4* (dna) 0.7 +; +#define gd_8 0.000 5.35 1 +; O5*-C5*-C4*-O4* (dna) 1.3 +; +#define gd_9 180.000 1.53 2 +; C1-C2-CAB-CBB (heme) 0.4 +; +#define gd_10 180.000 5.86 2 +; -C-C- 1.4 +; +#define gd_11 180.000 7.11 2 +; -C-OA,OE- (at ring) 1.7 +; +#define gd_12 180.000 16.7 2 +; -C-OA,OE- (carboxyl) 4.0 +; +#define gd_13 180.000 24.0 2 +; CHn-OE-C-CHn (ester lipid) 5.7 +; +#define gd_14 180.000 33.5 2 +; -C-N,NT,NE,NZ,NR- 8.0 +; +#define gd_15 180.000 41.8 2 +; -C-CR1- (6-ring) 10.0 +; +#define gd_16 0.000 0.0 2 +; -CH1(sugar)-NR(base) 0.0 +; +#define gd_17 0.000 0.418 2 +; O-CH1-CHn-no O 0.1 +; +#define gd_18 0.000 2.09 2 +; O-CH1-CHn-O 0.5 +; +#define gd_19 0.000 3.14 2 +; -OA-P- 0.75 +; +#define gd_20 0.000 5.09 2 +; O-P-O- (dna, lipids) 1.2 +; +#define gd_21 0.000 16.7 2 +; -S-S- 4.0 +; +#define gd_22 0.000 1.05 3 +; -OA-P- 0.25 +; +#define gd_23 0.000 1.26 3 +; -CHn-OA(no sugar)- 0.3 +; +#define gd_24 0.000 1.30 3 +; HTFE-OTFE-CHTFE-CTFE 0.3 +; +#define gd_25 0.000 2.53 3 +; O5*-C5*-C4*-O4* (dna) 0.6 +; +#define gd_26 0.000 2.93 3 +; -CH2-S- 0.7 +; +#define gd_27 0.000 3.19 3 +; O-P-O- (dna, lipids) 0.8 +; +#define gd_28 0.000 3.65 3 +; OA-CHn-OA-CHn,H (alpha sugar) 0.9 +; +#define gd_29 0.000 3.77 3 +; -C,CHn,SI- 0.9 +; +#define gd_30 0.000 3.90 3 +; CHn-CHn-OA-H (sugar) 0.9 +; +#define gd_31 0.000 4.18 3 +; HC-C-S- 1.0 +; +#define gd_32 0.000 4.69 3 +; AO-CHn-OA-CHn,H (beta sugar) +; +#define gd_33 0.000 5.44 3 +; HC-C-C- 1.3 +; +#define gd_34 0.000 5.92 3 +; -CHn,SI-CHn- 1.4 +; +#define gd_35 0.000 7.69 3 +; OA-CHn-CHn-OA (sugar) 1.8 +; +#define gd_36 0.000 8.62 3 +; N-CHn-CHn-OA (lipid) 2.1 +; +#define gd_37 0.000 9.50 3 +; OA-CHn-CHn-OA (sugar) 2.3 +; +#define gd_38 0.000 0.0 4 +; -NR-FE- 0.0 +; +#define gd_39 180.000 1.0 6 +; -CHn-N,NE- 0.24 +; +#define gd_40 0.000 1.0 6 +; -CHn-C,NR(ring), CR1- 0.24 +; +#define gd_41 0.000 3.77 6 +; -CHn-NT- 0.9 +; +#define gd_42 180.000 3.5 2 +; Backbone dihedral angle -N-CA-C-N- 0.84 +; +#define gd_43 0.000 2.8 3 +; Backbone dihedral angle -C-N-CA-C- 0.67 +; +#define gd_44 180.000 0.7 6 +; Backbone dihedral angle -C-N-CA-C- 0.17 +; +#define gd_45 0.000 0.4 6 +; Backbone dihedral angle -N-CA-C-N- 0.096 +; +; get the constraint distances for dummy atom constructions + +#include "ff_dum.itp" + +[ constrainttypes ] +; now the constraints for the rigid NH3 groups + MNH3 C 2 DC_MNC1 + MNH3 CH1 2 DC_MNC2 + MNH3 CH2 2 DC_MNC2 + MNH3 MNH3 2 DC_MNMN +; and the angle-constraints for OH and SH groups in proteins: + CH2 H 2 DC_CO + CH1 H 2 DC_CO + C H 2 DC_CO + P H 2 DC_PO + +; bond-, angle- and dihedraltypes for specbonds: +[ bondtypes ] +S S 2 gb_36 +NR FE 2 gb_34 + +[ angletypes ] +CH1 CH2 S 2 ga_16 +CH2 S S 2 ga_6 +CR1 NR FE 2 ga_34 +NR FE NR 2 ga_17 + +[ dihedraltypes ] +S S 1 gd_21 +NR FE 1 gd_38 +CH2 S 1 gd_26 diff --git a/share/top/gromos54a7.ff/ffnonbonded.itp b/share/top/gromos54a7.ff/ffnonbonded.itp new file mode 100644 index 0000000000..624a2c95a1 --- /dev/null +++ b/share/top/gromos54a7.ff/ffnonbonded.itp @@ -0,0 +1,3091 @@ +[ atomtypes ] +;name at.num mass charge ptype c6 c12 + O 8 0.000 0.000 A 0.0022619536 1e-06 + OM 8 0.000 0.000 A 0.0022619536 7.4149321e-07 + OA 8 0.000 0.000 A 0.0022619536 1.505529e-06 + OE 8 0.000 0.000 A 0.0022619536 1.21e-06 + OW 8 0.000 0.000 A 0.0026173456 2.634129e-06 + N 7 0.000 0.000 A 0.0024364096 2.319529e-06 + NT 7 0.000 0.000 A 0.0024364096 5.0625e-06 + NL 7 0.000 0.000 A 0.0024364096 2.319529e-06 + NR 7 0.000 0.000 A 0.0024364096 3.389281e-06 + NZ 7 0.000 0.000 A 0.0024364096 2.319529e-06 + NE 7 0.000 0.000 A 0.0024364096 2.319529e-06 + C 6 0.000 0.000 A 0.0023406244 4.937284e-06 + CH0 6 0.000 0.000 A 0.0023970816 0.0002053489 + CH1 6 0.000 0.000 A 0.00606841 9.70225e-05 + CH2 6 0.000 0.000 A 0.0074684164 3.3965584e-05 + CH3 6 0.000 0.000 A 0.0096138025 2.6646244e-05 + CH4 6 0.000 0.000 A 0.01317904 3.4363044e-05 + CH2r 6 0.000 0.000 A 0.0073342096 2.8058209e-05 + CR1 6 0.000 0.000 A 0.0055130625 1.5116544e-05 + HC 1 0.000 0.000 A 8.464e-05 1.5129e-08 + H 1 0.000 0.000 A 0 0 + DUM 0 0.000 0.000 A 0 0 + S 16 0.000 0.000 A 0.0099840064 1.3075456e-05 + CU1+ 29 0.000 0.000 A 0.0004182025 5.1251281e-09 + CU2+ 29 0.000 0.000 A 0.0004182025 5.1251281e-09 + FE 26 0.000 0.000 A 0 0 + ZN2+ 30 0.000 0.000 A 0.0004182025 9.4400656e-09 + MG2+ 12 0.000 0.000 A 6.52864e-05 3.4082244e-09 + CA2+ 20 0.000 0.000 A 0.00100489 4.9801249e-07 + P 15 0.000 0.000 A 0.01473796 2.2193521e-05 + AR 18 0.000 0.000 A 0.0062647225 9.847044e-06 + F 9 0.000 0.000 A 0.0011778624 7.6073284e-07 + CL 17 0.000 0.000 A 0.0087647044 1.5295921e-05 + BR 35 0.000 0.000 A 0.02765569 6.5480464e-05 + CMet 6 0.000 0.000 A 0.0088755241 1.936e-05 + OMet 8 0.000 0.000 A 0.0022619536 2.325625e-06 + NA+ 11 0.000 0.000 A 7.884019264e-05 7.290000e-08 + CL- 17 0.000 0.000 A 0.0128097124 6.0466176e-05 + CChl 6 0.000 0.000 A 0.0026308693 4.064256e-06 +CLChl 17 0.000 0.000 A 0.0083066819 1.3764842e-05 + HChl 1 0.000 0.000 A 3.76996e-05 4.2999495e-09 +SDmso 16 0.000 0.000 A 0.010561673 2.149806e-05 +CDmso 6 0.000 0.000 A 0.0096138025 2.6646244e-05 +ODmso 8 0.000 0.000 A 0.0022707131 7.5144626e-07 + CCl4 6 0.000 0.000 A 0.0026308693 7.5999462e-06 +CLCl4 17 0.000 0.000 A 0.0076040144 1.2767758e-05 + FTFE 9 0.000 0.000 A 0.0011778624 1e-06 + CTFE 6 0.000 0.000 A 0.0023406244 3.374569e-06 +CHTFE 6 0.000 0.000 A 0.0071048041 2.5775929e-05 + OTFE 8 0.000 0.000 A 0.0022619536 1.505529e-06 +CUrea 6 0.000 0.000 A 0.0048868488 1.3589545e-05 +OUrea 8 0.000 0.000 A 0.0023639044 1.5898688e-06 +NUrea 7 0.000 0.000 A 0.0033527574 3.9509513e-06 + SI 14 0.000 0.000 A 0.01473796 2.2193521e-05 + MNH3 0 0.000 0.000 A 0.0 0.0 + MW 0 0.000 0.000 A 0.0 0.0 + CH3p 6 0.000 0.000 A 0.0096138025 2.6646244e-05 + +[ nonbond_params ] +; i j func c6 c12 + OM O 1 2.261954E-03 8.611000E-07 + OA O 1 2.261954E-03 1.386510E-06 + OA OM 1 2.261954E-03 2.258907E-06 + OE O 1 2.261954E-03 1.100000E-06 + OE OM 1 2.261954E-03 9.472100E-07 + OE OA 1 2.261954E-03 1.505529E-06 + OW O 1 2.433170E-03 1.833990E-06 + OW OM 1 2.433170E-03 2.987943E-06 + OW OA 1 2.433170E-03 1.991421E-06 + OW OE 1 2.433170E-03 1.991421E-06 + N O 1 2.347562e-03 1.943000e-06 + N OM 1 2.347562E-03 3.577063E-06 + N OA 1 2.347562E-03 2.384061E-06 + N OE 1 2.347562E-03 2.384061E-06 + N OW 1 2.525258E-03 3.153489E-06 + NT O 1 2.347562E-03 2.542500E-06 + NT OM 1 2.347562E-03 4.142250E-06 + NT OA 1 2.347562E-03 2.760750E-06 + NT OE 1 2.347562E-03 2.760750E-06 + NT OW 1 2.525258E-03 3.651750E-06 + NT N 1 2.436410E-03 4.371750E-06 + NL O 1 2.347562E-03 3.466840E-06 + NL OM 1 2.347562E-03 9.412624E-06 + NL OA 1 2.347562E-03 3.764436E-06 + NL OE 1 2.347562E-03 3.764436E-06 + NL OW 1 2.525258E-03 4.979364E-06 + NL N 1 2.436410E-03 2.319529E-06 + NL NT 1 2.436410E-03 6.903000E-06 + NR O 1 2.347562E-03 2.080330E-06 + NR OM 1 2.347562E-03 3.389281E-06 + NR OA 1 2.347562E-03 2.258907E-06 + NR OE 1 2.347562E-03 2.258907E-06 + NR OW 1 2.525258E-03 2.987943E-06 + NR N 1 2.436410E-03 3.577063E-06 + NR NT 1 2.436410E-03 4.142250E-06 + NR NL 1 2.436410E-03 5.648188E-06 + NZ O 1 2.347562E-03 2.427240E-06 + NZ OM 1 2.347562E-03 6.590064E-06 + NZ OA 1 2.347562E-03 2.635596E-06 + NZ OE 1 2.347562E-03 2.635596E-06 + NZ OW 1 2.525258E-03 3.486204E-06 + NZ N 1 2.436410E-03 2.319529E-06 + NZ NT 1 2.436410E-03 4.833000E-06 + NZ NL 1 2.436410E-03 2.319529E-06 + NZ NR 1 2.436410E-03 3.954468E-06 + NE O 1 2.347562E-03 2.241920E-06 + NE OM 1 2.347562E-03 6.086912E-06 + NE OA 1 2.347562E-03 2.434368E-06 + NE OE 1 2.347562E-03 2.434368E-06 + NE OW 1 2.525258E-03 3.220032E-06 + NE N 1 2.436410E-03 2.319529E-06 + NE NT 1 2.436410E-03 4.464000E-06 + NE NL 1 2.436410E-03 2.319529E-06 + NE NR 1 2.436410E-03 3.652544E-06 + NE NZ 1 2.436410E-03 2.319529E-06 + C O 1 2.300953E-03 2.222000E-06 + C OM 1 2.300953E-03 1.913364E-06 + C OA 1 2.300953E-03 2.444200E-06 + C OE 1 2.300953E-03 2.444200E-06 + C OW 1 2.475121E-03 3.606306E-06 + C N 1 2.388037E-03 3.384106E-06 + C NT 1 2.388037E-03 3.384106E-06 + C NL 1 2.388037E-03 3.384106E-06 + C NR 1 2.388037E-03 3.384106E-06 + C NZ 1 2.388037E-03 3.384106E-06 + C NE 1 2.388037E-03 3.384106E-06 + CH0 O 1 2.328538E-03 1.433000E-05 + CH0 OM 1 2.328538E-03 1.233956E-05 + CH0 OA 1 2.328538E-03 1.576300E-05 + CH0 OE 1 2.328538E-03 1.576300E-05 + CH0 OW 1 2.504794E-03 2.325759E-05 + CH0 N 1 2.416666E-03 2.182459E-05 + CH0 NT 1 2.416666E-03 2.182459E-05 + CH0 NL 1 2.416666E-03 2.182459E-05 + CH0 NR 1 2.416666E-03 2.182459E-05 + CH0 NZ 1 2.416666E-03 2.182459E-05 + CH0 NE 1 2.416666E-03 2.182459E-05 + CH0 C 1 2.368685E-03 3.184126E-05 + CH1 O 1 3.704924E-03 9.850000E-06 + CH1 OM 1 3.704924E-03 8.481835E-06 + CH1 OA 1 3.704924E-03 1.083500E-05 + CH1 OE 1 3.704924E-03 1.083500E-05 + CH1 OW 1 3.985364E-03 1.598655E-05 + CH1 N 1 3.845144E-03 1.500155E-05 + CH1 NT 1 3.845144E-03 1.500155E-05 + CH1 NL 1 3.845144E-03 1.500155E-05 + CH1 NR 1 3.845144E-03 1.500155E-05 + CH1 NZ 1 3.845144E-03 1.500155E-05 + CH1 NE 1 3.845144E-03 1.500155E-05 + CH1 C 1 3.768802E-03 2.188670E-05 + CH1 CH0 1 3.813984E-03 1.411505E-04 + CH2 O 1 4.110135E-03 5.828000E-06 + CH2 OM 1 4.110135E-03 5.018491E-06 + CH2 OA 1 4.110135E-03 6.410800E-06 + CH2 OE 1 4.110135E-03 6.410800E-06 + CH2 OW 1 4.421247E-03 9.458844E-06 + CH2 N 1 4.265691E-03 8.876044E-06 + CH2 NT 1 4.265691E-03 8.876044E-06 + CH2 NL 1 4.265691E-03 8.876044E-06 + CH2 NR 1 4.265691E-03 8.876044E-06 + CH2 NZ 1 4.265691E-03 8.876044E-06 + CH2 NE 1 4.265691E-03 8.876044E-06 + CH2 C 1 4.181000E-03 1.294982E-05 + CH2 CH0 1 4.231123E-03 8.351524E-05 + CH2 CH1 1 6.732118E-03 5.740580E-05 + CH3 O 1 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1.837000E-06 + CHTFE O 1 4.008832E-03 5.077000E-06 + CHTFE OM 1 4.008832E-03 4.371805E-06 + CHTFE OA 1 4.008832E-03 5.584700E-06 + CHTFE OE 1 4.008832E-03 5.584700E-06 + CHTFE OW 1 4.312276E-03 8.239971E-06 + CHTFE N 1 4.160554E-03 7.732271E-06 + CHTFE NT 1 4.160554E-03 7.732271E-06 + CHTFE NL 1 4.160554E-03 7.732271E-06 + CHTFE NR 1 4.160554E-03 7.732271E-06 + CHTFE NZ 1 4.160554E-03 7.732271E-06 + CHTFE NE 1 4.160554E-03 7.732271E-06 + CHTFE C 1 4.077950E-03 1.128109E-05 + CHTFE CH0 1 4.126838E-03 7.275341E-05 + CHTFE CH1 1 6.566191E-03 5.000845E-05 + CHTFE CH2 1 7.284342E-03 2.958876E-05 + CHTFE CH3 1 8.264634E-03 2.620747E-05 + CHTFE CH4 1 9.676492E-03 2.976137E-05 + CHTFE CH2r 1 7.218596E-03 2.689287E-05 + CHTFE CR1 1 6.258533E-03 1.973938E-05 + CHTFE HC 1 7.754680E-04 6.244710E-07 + CHTFE H 1 0.000000E+00 0.000000E+00 + CHTFE DUM 1 0.000000E+00 0.000000E+00 + CHTFE S 1 8.422257E-03 1.835843E-05 + CHTFE CU1+ 1 1.723731E-03 3.634624E-07 + CHTFE CU2+ 1 1.723731E-03 3.634624E-07 + 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7.163226E-08 + OTFE CA2+ 1 1.507652E-03 8.658939E-07 + OTFE P 1 5.773784E-03 5.780397E-06 + OTFE AR 1 3.764374E-03 3.850326E-06 + OTFE F 1 1.632259E-03 1.070189E-06 + OTFE CL 1 4.452567E-03 4.798797E-06 + OTFE BR 1 7.909228E-03 9.928884E-06 + OTFE CMet 1 4.480628E-03 5.398800E-06 + OTFE OMet 1 2.261954E-03 1.871175E-06 + OTFE NA+ 1 4.222948E-04 3.312900E-07 + OTFE CL- 1 5.382841E-03 9.541152E-06 + OTFE CChl 1 2.439448E-03 2.473632E-06 + OTFE CLChl 1 4.334666E-03 4.552293E-06 + OTFE HChl 1 2.920184E-04 8.045930E-08 + OTFE SDmso 1 4.887741E-03 5.689108E-06 + OTFE CDmso 1 4.663258E-03 6.333774E-06 + OTFE ODmso 1 2.266329E-03 1.380375E-06 + OTFE CCl4 1 2.439448E-03 3.382594E-06 + OTFE CLCl4 1 4.147280E-03 4.384316E-06 + OTFE FTFE 1 1.632259E-03 1.227000E-06 + OTFE CTFE 1 2.300953E-03 2.253999E-06 + OTFE CHTFE 1 4.008832E-03 6.229479E-06 + CUrea O 1 3.324729E-03 3.686400E-06 + CUrea OM 1 3.324729E-03 3.174359E-06 + CUrea OA 1 3.324729E-03 4.055040E-06 + CUrea OE 1 3.324729E-03 4.055040E-06 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1.835525E-03 1.402720E-06 + NUrea P 1 7.029424E-03 9.364055E-06 + NUrea AR 1 4.583022E-03 6.237403E-06 + NUrea F 1 1.987231E-03 2.438908E-06 + NUrea CL 1 5.420879E-03 7.773895E-06 + NUrea BR 1 9.629269E-03 1.608447E-05 + NUrea CMet 1 5.455042E-03 8.745880E-06 + NUrea OMet 1 2.753867E-03 3.031242E-06 + NUrea NA+ 1 5.141323E-04 5.366790E-07 + NUrea CL- 1 6.553462E-03 1.545636E-05 + NUrea CChl 1 2.969961E-03 4.007203E-06 + NUrea CLChl 1 5.277337E-03 7.374566E-06 + NUrea HChl 1 3.555244E-04 1.303414E-07 + NUrea SDmso 1 5.950691E-03 9.216170E-06 + NUrea CDmso 1 5.677389E-03 1.026051E-05 + NUrea ODmso 1 2.759194E-03 2.236162E-06 + NUrea CCl4 1 2.969961E-03 5.479691E-06 + NUrea CLCl4 1 5.049200E-03 7.102450E-06 + NUrea FTFE 1 1.987231E-03 1.987700E-06 + NUrea CTFE 1 2.801347E-03 3.651405E-06 + NUrea CHTFE 1 4.880644E-03 1.009155E-05 + NUrea OTFE 1 2.753867E-03 2.438908E-06 + NUrea CUrea 1 4.047767E-03 7.327457E-06 + NUrea OUrea 1 2.815244E-03 2.506291E-06 + CH3p O 1 4.663258E-03 5.162000E-06 + CH3p OM 1 4.663258E-03 1.583702E-05 + CH3p OA 1 4.663258E-03 5.678200E-06 + CH3p OE 1 4.663258E-03 5.678200E-06 + CH3p OW 1 5.016238E-03 8.377926E-06 + CH3p N 1 4.839748E-03 7.861726E-06 + CH3p NT 1 4.839748E-03 7.861726E-06 + CH3p NL 1 4.839748E-03 7.861726E-06 + CH3p NR 1 4.839748E-03 7.861726E-06 + CH3p NZ 1 4.839748E-03 7.861726E-06 + CH3p NE 1 4.839748E-03 7.861726E-06 + CH3p C 1 4.743659E-03 1.146996E-05 + CH3p CH0 1 4.800528E-03 7.397146E-05 + CH3p CH1 1 7.638095E-03 5.084570E-05 + CH3p CH2 1 8.473481E-03 3.008414E-05 + CH3p CH3 1 9.613802E-03 2.664624E-05 + CH3p CH4 1 1.125614E-02 3.025964E-05 + CH3p CH2r 1 8.397002E-03 2.734311E-05 + CH3p CR1 1 7.280212E-03 2.006986E-05 + CH3p HC 1 9.020600E-04 6.349260E-07 + CH3p H 1 0.000000E+00 0.000000E+00 + CH3p DUM 1 0.000000E+00 0.000000E+00 + CH3p S 1 9.797156E-03 1.866579E-05 + CH3p CU1+ 1 2.005122E-03 3.695476E-07 + CH3p CU2+ 1 2.005122E-03 3.695476E-07 + CH3p FE 1 0.000000E+00 0.000000E+00 + CH3p ZN2+ 1 2.005122E-03 5.015399E-07 + CH3p MG2+ 1 7.922440E-04 3.013576E-07 + CH3p CA2+ 1 3.108185E-03 3.642823E-06 + CH3p P 1 1.190327E-02 2.431818E-05 + CH3p AR 1 7.760657E-03 1.619836E-05 + CH3p F 1 3.365076E-03 4.502296E-06 + CH3p CL 1 9.179441E-03 2.018858E-05 + CH3p BR 1 1.630571E-02 4.177090E-05 + CH3p CMet 1 9.237291E-03 2.271280E-05 + CH3p OMet 1 4.663258E-03 7.872050E-06 + CH3p NA+ 1 8.706056E-04 1.393740E-06 + CH3p CL- 1 1.109730E-02 4.013971E-05 + CH3p CChl 1 5.029181E-03 1.040659E-05 + CH3p CLChl 1 8.936375E-03 1.915154E-05 + CH3p HChl 1 6.020270E-04 3.384930E-07 + CH3p SDmso 1 1.007660E-02 2.393413E-05 + CH3p CDmso 1 9.613802E-03 2.664624E-05 + CH3p ODmso 1 4.672279E-03 4.474731E-06 + CH3p CCl4 1 5.029181E-03 1.423060E-05 + CH3p CLCl4 1 8.550058E-03 1.844486E-05 + CH3p FTFE 1 3.365076E-03 5.162000E-06 + CH3p CTFE 1 4.743659E-03 9.482594E-06 + CH3p CHTFE 1 8.264634E-03 2.620747E-05 + CH3p OTFE 1 4.663258E-03 6.333774E-06 + CH3p CUrea 1 6.854283E-03 1.902920E-05 + CH3p OUrea 1 4.767191E-03 6.508766E-06 + CH3p NUrea 1 5.677389E-03 1.026051E-05 + SI O 1 5.773784E-03 5.323430E-06 + SI OM 1 5.773784E-03 1.445335E-05 + SI OA 1 5.773784E-03 5.780397E-06 + SI OE 1 5.773784E-03 5.780397E-06 + SI OW 1 6.210824E-03 7.645953E-06 + SI N 1 5.992304E-03 7.174853E-06 + SI NT 1 5.992304E-03 7.174853E-06 + SI NL 1 5.992304E-03 7.174853E-06 + SI NR 1 5.992304E-03 8.672951E-06 + SI NZ 1 5.992304E-03 7.174853E-06 + SI NE 1 5.992304E-03 7.174853E-06 + SI C 1 5.873332E-03 1.046784E-05 + SI CH0 1 5.943744E-03 6.750863E-05 + SI CH1 1 9.457060E-03 4.640335E-05 + SI CH2 1 1.049139E-02 2.745571E-05 + SI CH3 1 1.190327E-02 2.431818E-05 + SI CH4 1 1.393672E-02 2.761588E-05 + SI CH2r 1 1.039670E-02 2.495417E-05 + SI CR1 1 9.013950E-03 1.831637E-05 + SI HC 1 1.116880E-03 5.794530E-07 + SI H 1 0.000000E+00 0.000000E+00 + SI DUM 1 0.000000E+00 0.000000E+00 + SI S 1 1.213029E-02 1.703498E-05 + SI CU1+ 1 2.482630E-03 3.372605E-07 + SI CU2+ 1 2.482630E-03 3.372605E-07 + SI FE 1 0.000000E+00 0.000000E+00 + SI ZN2+ 1 2.482630E-03 4.577208E-07 + SI MG2+ 1 9.809120E-04 2.750282E-07 + SI CA2+ 1 3.848380E-03 3.324553E-06 + SI P 1 1.473796E-02 2.2193521E-05 + SI AR 1 9.608810E-03 1.478312E-05 + SI F 1 4.166448E-03 5.780397E-06 + SI CL 1 1.136547E-02 1.842472E-05 + SI BR 1 2.018882E-02 3.812141E-05 + SI CMet 1 1.143709E-02 2.072840E-05 + SI OMet 1 5.773784E-03 7.184275E-06 + SI NA+ 1 1.077935e-03 1.271970e-06 + SI CL- 1 1.374005e-02 3.663274e-05 + SI CChl 1 6.226849E-03 9.497376E-06 + SI CLChl 1 1.106452E-02 1.747828E-05 + SI HChl 1 7.453960E-04 3.089191E-07 + SI SDmso 1 1.247628E-02 2.184302E-05 + SI CDmso 1 1.190327E-02 2.431818E-05 + SI ODmso 1 5.784953E-03 5.299875E-06 + SI CCl4 1 6.226849E-03 1.298729E-05 + SI CLCl4 1 1.058620E-02 1.683335E-05 + SI FTFE 1 4.166448E-03 4.711000E-06 + SI CTFE 1 5.873332E-03 8.654107E-06 + SI CHTFE 1 1.023281E-02 2.391775E-05 + SI OTFE 1 5.773784E-03 5.780397E-06 + SI CUrea 1 8.486588E-03 1.736663E-05 + SI OUrea 1 5.902468E-03 5.940100E-06 + SI NUrea 1 7.029424E-03 9.364055E-06 + SI CH3p 1 1.190327E-02 2.431818E-05 + +[ pairtypes ] +; i j func c6 c12 + O O 1 2.261954E-03 7.414932E-07 + OM O 1 2.261954E-03 7.414932E-07 + OM OM 1 2.261954E-03 7.414932E-07 + OA O 1 2.261954E-03 9.687375E-07 + OA OM 1 2.261954E-03 9.687375E-07 + OA OA 1 2.261954E-03 1.265625E-06 + OE O 1 2.261954E-03 9.687375E-07 + OE OM 1 2.261954E-03 9.687375E-07 + OE OA 1 2.261954E-03 1.265625E-06 + OE OE 1 2.261954E-03 1.265625E-06 + OW O 1 2.433170E-03 1.397565E-06 + OW OM 1 2.433170E-03 1.397565E-06 + OW OA 1 2.433170E-03 1.825875E-06 + OW OE 1 2.433170E-03 1.825875E-06 + OW OW 1 2.617346E-03 2.634129E-06 + N O 1 2.347562E-03 1.120291E-06 + N OM 1 2.347562E-03 1.120291E-06 + N OA 1 2.347562E-03 1.463625E-06 + N OE 1 2.347562E-03 1.463625E-06 + N OW 1 2.525258E-03 2.111523E-06 + N N 1 2.436410E-03 1.692601E-06 + NT O 1 2.347562E-03 1.120291E-06 + NT OM 1 2.347562E-03 1.120291E-06 + NT OA 1 2.347562E-03 1.463625E-06 + NT OE 1 2.347562E-03 1.463625E-06 + NT OW 1 2.525258E-03 2.111523E-06 + NT N 1 2.436410E-03 1.692601E-06 + NT NT 1 2.436410E-03 1.692601E-06 + NL O 1 2.347562E-03 1.120291E-06 + NL OM 1 2.347562E-03 1.120291E-06 + NL OA 1 2.347562E-03 1.463625E-06 + NL OE 1 2.347562E-03 1.463625E-06 + NL OW 1 2.525258E-03 2.111523E-06 + NL N 1 2.436410E-03 1.692601E-06 + NL NT 1 2.436410E-03 1.692601E-06 + NL NL 1 2.436410E-03 1.692601E-06 + NR O 1 2.347562E-03 1.120291E-06 + NR OM 1 2.347562E-03 1.120291E-06 + NR OA 1 2.347562E-03 1.463625E-06 + NR OE 1 2.347562E-03 1.463625E-06 + NR OW 1 2.525258E-03 2.111523E-06 + NR N 1 2.436410E-03 1.692601E-06 + NR NT 1 2.436410E-03 1.692601E-06 + NR NL 1 2.436410E-03 1.692601E-06 + NR NR 1 2.436410E-03 1.692601E-06 + NZ O 1 2.347562E-03 1.120291E-06 + NZ OM 1 2.347562E-03 1.120291E-06 + NZ OA 1 2.347562E-03 1.463625E-06 + NZ OE 1 2.347562E-03 1.463625E-06 + NZ OW 1 2.525258E-03 2.111523E-06 + NZ N 1 2.436410E-03 1.692601E-06 + NZ NT 1 2.436410E-03 1.692601E-06 + NZ NL 1 2.436410E-03 1.692601E-06 + NZ NR 1 2.436410E-03 1.692601E-06 + NZ NZ 1 2.436410E-03 1.692601E-06 + NE O 1 2.347562E-03 1.120291E-06 + NE OM 1 2.347562E-03 1.120291E-06 + NE OA 1 2.347562E-03 1.463625E-06 + NE OE 1 2.347562E-03 1.463625E-06 + NE OW 1 2.525258E-03 2.111523E-06 + NE N 1 2.436410E-03 1.692601E-06 + NE NT 1 2.436410E-03 1.692601E-06 + NE NL 1 2.436410E-03 1.692601E-06 + NE NR 1 2.436410E-03 1.692601E-06 + NE NZ 1 2.436410E-03 1.692601E-06 + NE NE 1 2.436410E-03 1.692601E-06 + C O 1 2.300953E-03 1.581841E-06 + C OM 1 2.300953E-03 1.581841E-06 + C OA 1 2.300953E-03 2.066625E-06 + C OE 1 2.300953E-03 2.066625E-06 + C OW 1 2.475121E-03 2.981451E-06 + C N 1 2.388037E-03 2.389937E-06 + C NT 1 2.388037E-03 2.389937E-06 + C NL 1 2.388037E-03 2.389937E-06 + C NR 1 2.388037E-03 2.389937E-06 + C NZ 1 2.388037E-03 2.389937E-06 + C NE 1 2.388037E-03 2.389937E-06 + C C 1 2.340624E-03 3.374569E-06 + CH0 O 1 2.300953E-03 1.581841E-06 + CH0 OM 1 2.300953E-03 1.581841E-06 + CH0 OA 1 2.300953E-03 2.066625E-06 + CH0 OE 1 2.300953E-03 2.066625E-06 + CH0 OW 1 2.475121E-03 2.981451E-06 + CH0 N 1 2.388037E-03 2.389937E-06 + CH0 NT 1 2.388037E-03 2.389937E-06 + CH0 NL 1 2.388037E-03 2.389937E-06 + CH0 NR 1 2.388037E-03 2.389937E-06 + CH0 NZ 1 2.388037E-03 2.389937E-06 + CH0 NE 1 2.388037E-03 2.389937E-06 + CH0 C 1 2.340624E-03 3.374569E-06 + CH0 CH0 1 2.340624E-03 3.374569E-06 + CH1 O 1 2.566338E-03 1.664506E-06 + CH1 OM 1 2.566338E-03 1.664506E-06 + CH1 OA 1 2.566338E-03 2.174625E-06 + CH1 OE 1 2.566338E-03 2.174625E-06 + CH1 OW 1 2.760594E-03 3.137259E-06 + CH1 N 1 2.663466E-03 2.514833E-06 + CH1 NT 1 2.663466E-03 2.514833E-06 + CH1 NL 1 2.663466E-03 2.514833E-06 + CH1 NR 1 2.663466E-03 2.514833E-06 + CH1 NZ 1 2.663466E-03 2.514833E-06 + CH1 NE 1 2.663466E-03 2.514833E-06 + CH1 C 1 2.610585E-03 3.550921E-06 + CH1 CH0 1 2.610585E-03 3.550921E-06 + CH1 CH1 1 2.911682E-03 3.736489E-06 + CH2 O 1 3.268799E-03 1.875128E-06 + CH2 OM 1 3.268799E-03 1.875128E-06 + CH2 OA 1 3.268799E-03 2.449796E-06 + CH2 OE 1 3.268799E-03 2.449796E-06 + CH2 OW 1 3.516227E-03 3.534239E-06 + CH2 N 1 3.392513E-03 2.833053E-06 + CH2 NT 1 3.392513E-03 2.833053E-06 + CH2 NL 1 3.392513E-03 2.833053E-06 + CH2 NR 1 3.392513E-03 2.833053E-06 + CH2 NZ 1 3.392513E-03 2.833053E-06 + CH2 NE 1 3.392513E-03 2.833053E-06 + CH2 C 1 3.325157E-03 4.000245E-06 + CH2 CH0 1 3.325157E-03 4.000245E-06 + CH2 CH1 1 3.708671E-03 4.209294E-06 + CH2 CH2 1 4.723813E-03 4.741926E-06 + CH3 O 1 3.937017E-03 2.114674E-06 + CH3 OM 1 3.937017E-03 2.114674E-06 + CH3 OA 1 3.937017E-03 2.762755E-06 + CH3 OE 1 3.937017E-03 2.762755E-06 + CH3 OW 1 4.235025E-03 3.985734E-06 + CH3 N 1 4.086021E-03 3.194972E-06 + CH3 NT 1 4.086021E-03 3.194972E-06 + CH3 NL 1 4.086021E-03 3.194972E-06 + CH3 NR 1 4.086021E-03 3.194972E-06 + CH3 NZ 1 4.086021E-03 3.194972E-06 + CH3 NE 1 4.086021E-03 3.194972E-06 + CH3 C 1 4.004896E-03 4.511272E-06 + CH3 CH0 1 4.004896E-03 4.511272E-06 + CH3 CH1 1 4.466809E-03 4.747027E-06 + CH3 CH2 1 5.689469E-03 5.347702E-06 + CH3 CH3 1 6.852528E-03 6.030865E-06 + CH4 O 1 5.459888E-03 5.047768E-06 + CH4 OM 1 5.459888E-03 5.047768E-06 + CH4 OA 1 5.459888E-03 6.594750E-06 + CH4 OE 1 5.459888E-03 6.594750E-06 + CH4 OW 1 5.873168E-03 9.514026E-06 + CH4 N 1 5.666528E-03 7.626462E-06 + CH4 NT 1 5.666528E-03 7.626462E-06 + CH4 NL 1 5.666528E-03 7.626462E-06 + CH4 NR 1 5.666528E-03 7.626462E-06 + CH4 NZ 1 5.666528E-03 7.626462E-06 + CH4 NE 1 5.666528E-03 7.626462E-06 + CH4 C 1 5.554024E-03 1.076849E-05 + CH4 CH0 1 5.554024E-03 1.076849E-05 + CH4 CH1 1 6.194608E-03 1.133125E-05 + CH4 CH2 1 7.890204E-03 1.276507E-05 + CH4 CH3 1 9.503144E-03 1.439579E-05 + CH4 CH4 1 1.317904E-02 3.436304E-05 + CH2r O 1 3.268799E-03 1.875128E-06 + CH2r OM 1 3.268799E-03 1.875128E-06 + CH2r OA 1 3.268799E-03 2.449796E-06 + CH2r OE 1 3.268799E-03 2.449796E-06 + CH2r OW 1 3.516227E-03 3.534239E-06 + CH2r N 1 3.392513E-03 2.833053E-06 + CH2r NT 1 3.392513E-03 2.833053E-06 + CH2r NL 1 3.392513E-03 2.833053E-06 + CH2r NR 1 3.392513E-03 2.833053E-06 + CH2r NZ 1 3.392513E-03 2.833053E-06 + CH2r NE 1 3.392513E-03 2.833053E-06 + CH2r C 1 3.325157E-03 4.000245E-06 + CH2r CH0 1 3.325157E-03 4.000245E-06 + CH2r CH1 1 3.708671E-03 4.209294E-06 + CH2r CH2 1 4.723813E-03 4.741926E-06 + CH2r CH3 1 5.689469E-03 5.347702E-06 + CH2r CH4 1 7.890204E-03 1.276507E-05 + CH2r CH2r 1 4.723813E-03 4.741926E-06 + CR1 O 1 3.536086E-03 2.485135E-06 + CR1 OM 1 3.536086E-03 2.485135E-06 + CR1 OA 1 3.536086E-03 3.246750E-06 + CR1 OE 1 3.536086E-03 3.246750E-06 + CR1 OW 1 3.803746E-03 4.683978E-06 + CR1 N 1 3.669916E-03 3.754686E-06 + CR1 NT 1 3.669916E-03 3.754686E-06 + CR1 NL 1 3.669916E-03 3.754686E-06 + CR1 NR 1 3.669916E-03 3.754686E-06 + CR1 NZ 1 3.669916E-03 3.754686E-06 + CR1 NE 1 3.669916E-03 3.754686E-06 + CR1 C 1 3.597053E-03 5.301582E-06 + CR1 CH0 1 3.597053E-03 5.301582E-06 + CR1 CH1 1 4.011926E-03 5.578638E-06 + CR1 CH2 1 5.110076E-03 6.284543E-06 + CR1 CH3 1 6.154693E-03 7.087387E-06 + CR1 CH4 1 8.535380E-03 1.691773E-05 + CR1 CH2r 1 5.110076E-03 6.284543E-06 + CR1 CR1 1 5.527922E-03 8.328996E-06 + HC O 1 4.375520E-04 1.059153E-07 + HC OM 1 4.375520E-04 1.059153E-07 + HC OA 1 4.375520E-04 1.383750E-07 + HC OE 1 4.375520E-04 1.383750E-07 + HC OW 1 4.706720E-04 1.996290E-07 + HC N 1 4.541120E-04 1.600230E-07 + HC NT 1 4.541120E-04 1.600230E-07 + HC NL 1 4.541120E-04 1.600230E-07 + HC NR 1 4.541120E-04 1.600230E-07 + HC NZ 1 4.541120E-04 1.600230E-07 + HC NE 1 4.541120E-04 1.600230E-07 + HC C 1 4.450960E-04 2.259510E-07 + HC CH0 1 4.450960E-04 2.259510E-07 + HC CH1 1 4.964320E-04 2.377590E-07 + HC CH2 1 6.323160E-04 2.678444E-07 + HC CH3 1 7.615760E-04 3.020612E-07 + HC CH4 1 1.056160E-03 7.210260E-07 + HC CH2r 1 6.323160E-04 2.678444E-07 + HC CR1 1 6.840200E-04 3.549780E-07 + HC HC 1 8.464000E-05 1.512900E-08 + H O 1 0.000000E+00 0.000000E+00 + H OM 1 0.000000E+00 0.000000E+00 + H OA 1 0.000000E+00 0.000000E+00 + H OE 1 0.000000E+00 0.000000E+00 + H OW 1 0.000000E+00 0.000000E+00 + H N 1 0.000000E+00 0.000000E+00 + H NT 1 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1.401743E-02 4.108308E-05 + CHTFE CMet 1 7.940961E-03 2.233880E-05 + CHTFE OMet 1 4.008832E-03 7.742425E-06 + CHTFE NA+ 1 7.484278E-04 1.370790E-06 + CHTFE CL- 1 9.539942E-03 3.947875E-05 + CHTFE CChl 1 4.323403E-03 1.023523E-05 + CHTFE CLChl 1 7.682275E-03 1.883618E-05 + CHTFE HChl 1 5.175406E-04 3.329192E-07 + CHTFE SDmso 1 8.662483E-03 2.354002E-05 + CHTFE CDmso 1 8.264634E-03 2.620747E-05 + CHTFE ODmso 1 4.016587E-03 4.401048E-06 + CHTFE CCl4 1 4.323403E-03 1.399627E-05 + CHTFE CLCl4 1 7.350172E-03 1.814114E-05 + CHTFE FTFE 1 2.892833E-03 5.077000E-06 + CHTFE CTFE 1 4.077950E-03 9.326449E-06 + CHTFE CHTFE 1 7.104804E-03 2.577593E-05 + OTFE O 1 2.261954E-03 1.056570E-06 + OTFE OM 1 2.261954E-03 1.056570E-06 + OTFE OA 1 2.261954E-03 1.380375E-06 + OTFE OE 1 2.261954E-03 1.380375E-06 + OTFE OW 1 2.433170E-03 1.991421E-06 + OTFE N 1 2.347562E-03 1.596327E-06 + OTFE NT 1 2.347562E-03 1.596327E-06 + OTFE NL 1 2.347562E-03 1.596327E-06 + OTFE NR 1 2.347562E-03 1.596327E-06 + OTFE NZ 1 2.347562E-03 1.596327E-06 + OTFE NE 1 2.347562E-03 1.596327E-06 + OTFE C 1 2.300953E-03 2.253999E-06 + OTFE CH0 1 2.300953E-03 2.253999E-06 + OTFE CH1 1 2.566338E-03 2.371791E-06 + OTFE CH2 1 3.268799E-03 2.671911E-06 + OTFE CH3 1 3.937017E-03 3.013245E-06 + OTFE CH4 1 5.459888E-03 7.192674E-06 + OTFE CH2r 1 3.268799E-03 2.671911E-06 + OTFE CR1 1 3.536086E-03 3.541122E-06 + OTFE HC 1 4.375520E-04 1.509210E-07 + OTFE H 1 0.000000E+00 0.000000E+00 + OTFE DUM 1 0.000000E+00 0.000000E+00 + OTFE S 1 4.752195E-03 4.436832E-06 + OTFE CU1+ 1 9.726020E-04 8.784093E-08 + OTFE CU2+ 1 9.726020E-04 8.784093E-08 + OTFE FE 1 0.000000E+00 0.000000E+00 + OTFE ZN2+ 1 9.726020E-04 1.192153E-07 + OTFE MG2+ 1 3.842848E-04 7.163226E-08 + OTFE CA2+ 1 1.507652E-03 8.658939E-07 + OTFE P 1 5.773784E-03 5.780397E-06 + OTFE AR 1 3.764374E-03 3.850326E-06 + OTFE F 1 1.632259E-03 1.070189E-06 + OTFE CL 1 4.452567E-03 4.798797E-06 + OTFE BR 1 7.909228E-03 9.928884E-06 + OTFE CMet 1 4.480628E-03 5.398800E-06 + OTFE OMet 1 2.261954E-03 1.871175E-06 + OTFE NA+ 1 4.222948E-04 3.312900E-07 + OTFE CL- 1 5.382841E-03 9.541152E-06 + OTFE CChl 1 2.439448E-03 2.473632E-06 + OTFE CLChl 1 4.334666E-03 4.552293E-06 + OTFE HChl 1 2.920184E-04 8.045930E-08 + OTFE SDmso 1 4.887741E-03 5.689108E-06 + OTFE CDmso 1 4.663258E-03 6.333774E-06 + OTFE ODmso 1 2.266329E-03 1.063637E-06 + OTFE CCl4 1 2.439448E-03 3.382594E-06 + OTFE CLCl4 1 4.147280E-03 4.384316E-06 + OTFE FTFE 1 1.632259E-03 1.227000E-06 + OTFE CTFE 1 2.300953E-03 2.253999E-06 + OTFE CHTFE 1 4.008832E-03 6.229479E-06 + OTFE OTFE 1 2.261954E-03 1.505529E-06 + CUrea O 1 3.324729E-03 3.174359E-06 + CUrea OM 1 3.324729E-03 3.174359E-06 + CUrea OA 1 3.324729E-03 4.147200E-06 + CUrea OE 1 3.324729E-03 4.147200E-06 + CUrea OW 1 3.576391E-03 5.983027E-06 + CUrea N 1 3.450560E-03 4.796006E-06 + CUrea NT 1 3.450560E-03 4.796006E-06 + CUrea NL 1 3.450560E-03 4.796006E-06 + CUrea NR 1 3.450560E-03 4.796006E-06 + CUrea NZ 1 3.450560E-03 4.796006E-06 + CUrea NE 1 3.450560E-03 4.796006E-06 + CUrea C 1 3.382052E-03 6.771917E-06 + CUrea CH0 1 3.382052E-03 6.771917E-06 + CUrea CH1 1 3.772128E-03 7.125811E-06 + CUrea CH2 1 4.804639E-03 8.027491E-06 + CUrea CH3 1 5.786819E-03 9.052995E-06 + CUrea CH4 1 8.025209E-03 2.160968E-05 + CUrea CH2r 1 4.804639E-03 8.027491E-06 + CUrea CR1 1 5.197511E-03 1.063895E-05 + CUrea HC 1 6.431352E-04 4.534272E-07 + CUrea H 1 0.000000E+00 0.000000E+00 + CUrea DUM 1 0.000000E+00 0.000000E+00 + CUrea S 1 6.985008E-03 1.333002E-05 + CUrea CU1+ 1 1.429578E-03 2.639094E-07 + CUrea CU2+ 1 1.429578E-03 2.639094E-07 + CUrea FE 1 0.000000E+00 0.000000E+00 + CUrea ZN2+ 1 1.429578E-03 3.581706E-07 + CUrea MG2+ 1 5.648405E-04 2.152120E-07 + CUrea CA2+ 1 2.216020E-03 2.601492E-06 + CUrea P 1 8.486588E-03 1.736663E-05 + CUrea AR 1 5.533060E-03 1.156792E-05 + CUrea F 1 2.399174E-03 3.215278E-06 + CUrea CL 1 6.544600E-03 1.441751E-05 + CUrea BR 1 1.162537E-02 2.983035E-05 + CUrea CMet 1 6.585844E-03 1.622016E-05 + CUrea OMet 1 3.324729E-03 5.621760E-06 + CUrea NA+ 1 6.207094E-04 9.953280E-07 + CUrea CL- 1 7.911961E-03 2.866545E-05 + CUrea CChl 1 3.585619E-03 7.431782E-06 + CUrea CLChl 1 6.371303E-03 1.367691E-05 + CUrea HChl 1 4.292228E-04 2.417320E-07 + CUrea SDmso 1 7.184240E-03 1.709236E-05 + CUrea CDmso 1 6.854283E-03 1.902920E-05 + CUrea ODmso 1 3.331161E-03 3.195593E-06 + CUrea CCl4 1 3.585619E-03 1.016267E-05 + CUrea CLCl4 1 6.095873E-03 1.317224E-05 + CUrea FTFE 1 2.399174E-03 3.686400E-06 + CUrea CTFE 1 3.382052E-03 6.771917E-06 + CUrea CHTFE 1 5.892377E-03 1.871585E-05 + CUrea OTFE 1 3.324729E-03 4.523213E-06 + CUrea CUrea 1 4.886849E-03 1.358954E-05 + OUrea O 1 2.312367E-03 1.085761E-06 + OUrea OM 1 2.312367E-03 1.085761E-06 + OUrea OA 1 2.312367E-03 1.418512E-06 + OUrea OE 1 2.312367E-03 1.418512E-06 + OUrea OW 1 2.487399E-03 2.046441E-06 + OUrea N 1 2.399883E-03 1.640431E-06 + OUrea NT 1 2.399883E-03 1.640431E-06 + OUrea NL 1 2.399883E-03 1.640431E-06 + OUrea NR 1 2.399883E-03 1.640431E-06 + OUrea NZ 1 2.399883E-03 1.640431E-06 + OUrea NE 1 2.399883E-03 1.640431E-06 + OUrea C 1 2.352236E-03 2.316273E-06 + OUrea CH0 1 2.352236E-03 2.316273E-06 + OUrea CH1 1 2.623535E-03 2.437320E-06 + OUrea CH2 1 3.341653E-03 2.745731E-06 + OUrea CH3 1 4.024764E-03 3.096496E-06 + OUrea CH4 1 5.581576E-03 7.391396E-06 + OUrea CH2r 1 3.341653E-03 2.745731E-06 + OUrea CR1 1 3.614897E-03 3.638957E-06 + OUrea HC 1 4.473040E-04 1.550907E-07 + OUrea H 1 0.000000E+00 0.000000E+00 + OUrea DUM 1 0.000000E+00 0.000000E+00 + OUrea S 1 4.858110E-03 4.559414E-06 + OUrea CU1+ 1 9.942790E-04 9.026783E-08 + OUrea CU2+ 1 9.942790E-04 9.026783E-08 + OUrea FE 1 0.000000E+00 0.000000E+00 + OUrea ZN2+ 1 9.942790E-04 1.225090E-07 + OUrea MG2+ 1 3.928496E-04 7.361134E-08 + OUrea CA2+ 1 1.541254E-03 8.898171E-07 + OUrea P 1 5.902468E-03 5.940100E-06 + OUrea AR 1 3.848273E-03 3.956704E-06 + OUrea F 1 1.668638E-03 1.099757E-06 + OUrea CL 1 4.551804E-03 4.931380E-06 + OUrea BR 1 8.085506E-03 1.020320E-05 + OUrea CMet 1 4.580490E-03 5.547960E-06 + OUrea OMet 1 2.312367E-03 1.922873E-06 + OUrea NA+ 1 4.317067E-04 3.404430E-07 + OUrea CL- 1 5.502812E-03 9.804758E-06 + OUrea CChl 1 2.493817E-03 2.541974E-06 + OUrea CLChl 1 4.431275E-03 4.678065E-06 + OUrea HChl 1 2.985268E-04 8.268226E-08 + OUrea SDmso 1 4.996677E-03 5.846289E-06 + OUrea CDmso 1 4.767191E-03 6.508766E-06 + OUrea ODmso 1 2.316840E-03 1.093024E-06 + OUrea CCl4 1 2.493817E-03 3.476049E-06 + OUrea CLCl4 1 4.239713E-03 4.505448E-06 + OUrea FTFE 1 1.668638E-03 1.260900E-06 + OUrea CTFE 1 2.352236E-03 2.316273E-06 + OUrea CHTFE 1 4.098180E-03 6.401589E-06 + OUrea OTFE 1 2.312367E-03 1.547124E-06 + OUrea CUrea 1 3.398830E-03 4.648182E-06 + OUrea OUrea 1 2.363904E-03 1.589869E-06 + NUrea O 1 2.753867E-03 1.711608E-06 + NUrea OM 1 2.753867E-03 1.711608E-06 + NUrea OA 1 2.753867E-03 2.236162E-06 + NUrea OE 1 2.753867E-03 2.236162E-06 + NUrea OW 1 2.962317E-03 3.226037E-06 + NUrea N 1 2.858092E-03 2.585998E-06 + NUrea NT 1 2.858092E-03 2.585998E-06 + NUrea NL 1 2.858092E-03 2.585998E-06 + NUrea NR 1 2.858092E-03 2.585998E-06 + NUrea NZ 1 2.858092E-03 2.585998E-06 + NUrea NE 1 2.858092E-03 2.585998E-06 + NUrea C 1 2.801347E-03 3.651405E-06 + NUrea CH0 1 2.801347E-03 3.651405E-06 + NUrea CH1 1 3.124446E-03 3.842224E-06 + NUrea CH2 1 3.979673E-03 4.328408E-06 + NUrea CH3 1 4.793210E-03 4.881358E-06 + NUrea CH4 1 6.647264E-03 1.165190E-05 + NUrea CH2r 1 3.979673E-03 4.328408E-06 + NUrea CR1 1 4.305088E-03 5.736502E-06 + NUrea HC 1 5.327076E-04 2.444871E-07 + NUrea H 1 0.000000E+00 0.000000E+00 + NUrea DUM 1 0.000000E+00 0.000000E+00 + NUrea S 1 5.785668E-03 7.187523E-06 + NUrea CU1+ 1 1.184116E-03 1.422994E-07 + NUrea CU2+ 1 1.184116E-03 1.422994E-07 + NUrea FE 1 0.000000E+00 0.000000E+00 + NUrea ZN2+ 1 1.184116E-03 1.931249E-07 + NUrea MG2+ 1 4.678562E-04 1.160419E-07 + NUrea CA2+ 1 1.835525E-03 1.402720E-06 + NUrea P 1 7.029424E-03 9.364055E-06 + NUrea AR 1 4.583022E-03 6.237403E-06 + NUrea F 1 1.987231E-03 1.733672E-06 + NUrea CL 1 5.420879E-03 7.773895E-06 + NUrea BR 1 9.629269E-03 1.608447E-05 + NUrea CMet 1 5.455042E-03 8.745880E-06 + NUrea OMet 1 2.753867E-03 3.031242E-06 + NUrea NA+ 1 5.141323E-04 5.366790E-07 + NUrea CL- 1 6.553462E-03 1.545636E-05 + NUrea CChl 1 2.969961E-03 4.007203E-06 + NUrea CLChl 1 5.277337E-03 7.374566E-06 + NUrea HChl 1 3.555244E-04 1.303414E-07 + NUrea SDmso 1 5.950691E-03 9.216170E-06 + NUrea CDmso 1 5.677389E-03 1.026051E-05 + NUrea ODmso 1 2.759194E-03 1.723058E-06 + NUrea CCl4 1 2.969961E-03 5.479691E-06 + NUrea CLCl4 1 5.049200E-03 7.102450E-06 + NUrea FTFE 1 1.987231E-03 1.987700E-06 + NUrea CTFE 1 2.801347E-03 3.651405E-06 + NUrea CHTFE 1 4.880644E-03 1.009155E-05 + NUrea OTFE 1 2.753867E-03 2.438908E-06 + NUrea CUrea 1 4.047767E-03 7.327457E-06 + NUrea OUrea 1 2.815244E-03 2.506291E-06 + NUrea NUrea 1 3.352757E-03 3.950951E-06 + CH3p O 1 3.937017E-03 2.114674E-06 + CH3p OM 1 3.937017E-03 2.114674E-06 + CH3p OA 1 3.937017E-03 2.762755E-06 + CH3p OE 1 3.937017E-03 2.762755E-06 + CH3p OW 1 4.235025E-03 3.985734E-06 + CH3p N 1 4.086021E-03 3.194972E-06 + CH3p NT 1 4.086021E-03 3.194972E-06 + CH3p NL 1 4.086021E-03 3.194972E-06 + CH3p NR 1 4.086021E-03 3.194972E-06 + CH3p NZ 1 4.086021E-03 3.194972E-06 + CH3p NE 1 4.086021E-03 3.194972E-06 + CH3p C 1 4.004896E-03 4.511272E-06 + CH3p CH0 1 4.004896E-03 4.511272E-06 + CH3p CH1 1 4.466809E-03 4.747027E-06 + CH3p CH2 1 5.689469E-03 5.347702E-06 + CH3p CH3 1 6.852528E-03 6.030865E-06 + CH3p CH4 1 9.503144E-03 1.439579E-05 + CH3p CH2r 1 5.689469E-03 5.347702E-06 + CH3p CR1 1 6.154693E-03 7.087387E-06 + CH3p HC 1 7.615760E-04 3.020612E-07 + CH3p H 1 0.000000E+00 0.000000E+00 + CH3p DUM 1 0.000000E+00 0.000000E+00 + CH3p S 1 8.271378E-03 8.880108E-06 + CH3p CU1+ 1 1.692851E-03 1.758094E-07 + CH3p CU2+ 1 1.692851E-03 1.758094E-07 + CH3p FE 1 0.000000E+00 0.000000E+00 + CH3p ZN2+ 1 1.692851E-03 2.386038E-07 + CH3p MG2+ 1 6.688624E-04 1.433686E-07 + CH3p CA2+ 1 2.624126E-03 1.733045E-06 + CH3p P 1 1.004949E-02 1.156919E-05 + CH3p AR 1 6.552037E-03 7.706244E-06 + CH3p F 1 2.841010E-03 2.141933E-06 + CH3p CL 1 7.749864E-03 9.604563E-06 + CH3p BR 1 1.376631E-02 1.987219E-05 + CH3p CMet 1 7.798704E-03 1.080544E-05 + CH3p OMet 1 3.937017E-03 3.745068E-06 + CH3p NA+ 1 7.350202E-04 6.630611E-07 + CH3p CL- 1 9.369040E-03 1.909616E-05 + CH3p CChl 1 4.245952E-03 4.950857E-06 + CH3p CLChl 1 7.544652E-03 9.111197E-06 + CH3p HChl 1 5.082692E-04 1.610354E-07 + CH3p SDmso 1 8.507301E-03 1.138648E-05 + CH3p CDmso 1 8.116579E-03 1.267675E-05 + CH3p ODmso 1 3.944633E-03 2.128819E-06 + CH3p CCl4 1 4.245952E-03 6.770100E-06 + CH3p CLCl4 1 7.218499E-03 8.775000E-06 + CH3p FTFE 1 2.841010E-03 2.455782E-06 + CH3p CTFE 1 4.004896E-03 4.511272E-06 + CH3p CHTFE 1 6.977526E-03 1.246801E-05 + CH3p OTFE 1 3.937017E-03 3.013245E-06 + CH3p CUrea 1 5.786819E-03 9.052995E-06 + CH3p OUrea 1 4.024764E-03 3.096496E-06 + CH3p NUrea 1 4.793210E-03 4.881358E-06 + CH3p CH3p 1 6.852528E-03 6.030865E-06 + SI O 1 5.773784E-03 4.056642E-06 + SI OM 1 5.773784E-03 4.056642E-06 + SI OA 1 5.773784E-03 5.299875E-06 + SI OE 1 5.773784E-03 5.299875E-06 + SI OW 1 6.210824E-03 7.645953E-06 + SI N 1 5.992304E-03 6.129011E-06 + SI NT 1 5.992304E-03 6.129011E-06 + SI NL 1 5.992304E-03 6.129011E-06 + SI NR 1 5.992304E-03 6.129011E-06 + SI NZ 1 5.992304E-03 6.129011E-06 + SI NE 1 5.992304E-03 6.129011E-06 + SI C 1 5.873332E-03 8.654107E-06 + SI CH0 1 5.873332E-03 8.654107E-06 + SI CH1 1 6.550744E-03 9.106363E-06 + SI CH2 1 8.343822E-03 1.025866E-05 + SI CH3 1 1.004949E-02 1.156919E-05 + SI CH4 1 1.393672E-02 2.761588E-05 + SI CH2r 1 8.343822E-03 1.025866E-05 + SI CR1 1 9.026090E-03 1.359595E-05 + SI HC 1 1.116880E-03 5.794530E-07 + SI H 1 0.000000E+00 0.000000E+00 + SI DUM 1 0.000000E+00 0.000000E+00 + SI S 1 1.213029E-02 1.703498E-05 + SI CU1+ 1 2.482630E-03 3.372605E-07 + SI CU2+ 1 2.482630E-03 3.372605E-07 + SI FE 1 0.000000E+00 0.000000E+00 + SI ZN2+ 1 2.482630E-03 4.577208E-07 + SI MG2+ 1 9.809120E-04 2.750282E-07 + SI CA2+ 1 3.848380E-03 3.324553E-06 + SI P 1 1.473796E-02 2.219352E-05 + SI AR 1 9.608810E-03 1.478312E-05 + SI F 1 4.166448E-03 4.108934E-06 + SI CL 1 1.136547E-02 1.842472E-05 + SI BR 1 2.018882E-02 3.812141E-05 + SI CMet 1 1.143709E-02 2.072840E-05 + SI OMet 1 5.773784E-03 7.184275E-06 + SI NA+ 1 1.077935e-03 1.271970e-06 + SI CL- 1 1.374005e-02 3.663274e-05 + SI CChl 1 6.226849E-03 9.497376E-06 + SI CLChl 1 1.106452E-02 1.747828E-05 + SI HChl 1 7.453960E-04 3.089191E-07 + SI SDmso 1 1.247628E-02 2.184302E-05 + SI CDmso 1 1.190327E-02 2.431818E-05 + SI ODmso 1 5.784953E-03 4.083778E-06 + SI CCl4 1 6.226849E-03 1.298729E-05 + SI CLCl4 1 1.058620E-02 1.683335E-05 + SI FTFE 1 4.166448E-03 4.711000E-06 + SI CTFE 1 5.873332E-03 8.654107E-06 + SI CHTFE 1 1.023281E-02 2.391775E-05 + SI OTFE 1 5.773784E-03 5.780397E-06 + SI CUrea 1 8.486588E-03 1.736663E-05 + SI OUrea 1 5.902468E-03 5.940100E-06 + SI NUrea 1 7.029424E-03 9.364055E-06 + SI CH3p 1 1.004949E-02 1.156919E-05 + SI SI 1 1.473796E-02 2.219352E-05 + diff --git a/share/top/gromos54a7.ff/forcefield.doc b/share/top/gromos54a7.ff/forcefield.doc new file mode 100644 index 0000000000..8f8f7c5c8b --- /dev/null +++ b/share/top/gromos54a7.ff/forcefield.doc @@ -0,0 +1 @@ +GROMOS96 54a7 force field (Eur. Biophys. J. (2011), 40,, 843-856, DOI: 10.1007/s00249-011-0700-9) diff --git a/share/top/gromos54a7.ff/forcefield.itp b/share/top/gromos54a7.ff/forcefield.itp new file mode 100644 index 0000000000..f440eb4ce3 --- /dev/null +++ b/share/top/gromos54a7.ff/forcefield.itp @@ -0,0 +1,10 @@ +#define _FF_GROMOS96 +#define _FF_GROMOS54A7 + +[ defaults ] +; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ + 1 1 no 1.0 1.0 + +#include "ffnonbonded.itp" +#include "ffbonded.itp" + diff --git a/share/top/gromos54a7.ff/ions.itp b/share/top/gromos54a7.ff/ions.itp new file mode 100644 index 0000000000..07c3d06eb1 --- /dev/null +++ b/share/top/gromos54a7.ff/ions.itp @@ -0,0 +1,55 @@ +[ moleculetype ] +; molname nrexcl +CU1 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 CU1+ 1 CU1 CU 1 1 63.54600 + +[ moleculetype ] +; molname nrexcl +CU 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 CU2+ 1 CU CU 1 2 63.54600 + +[ moleculetype ] +; molname nrexcl +ZN 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 ZN2+ 1 ZN ZN 1 2 65.37000 + +[ moleculetype ] +; molname nrexcl +MG 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 MG2+ 1 MG MG 1 2 24.30500 + +[ moleculetype ] +; molname nrexcl +CA 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 CA2+ 1 CA CA 1 2 40.08000 + +[ moleculetype ] +; molname nrexcl +NA 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 NA+ 1 NA NA 1 1 22.9898 + +[ moleculetype ] +; molname nrexcl +CL 1 + +[ atoms ] +; id at type res nr residu name at name cg nr charge mass +1 CL- 1 CL CL 1 -1 35.45300 diff --git a/share/top/gromos54a7.ff/popc.itp b/share/top/gromos54a7.ff/popc.itp new file mode 100644 index 0000000000..0b26935ad1 --- /dev/null +++ b/share/top/gromos54a7.ff/popc.itp @@ -0,0 +1,293 @@ +; Parameters for POPC (2-oleoyl-1-palmitoyl-sn-glycero-3-phosphocholine) +; To be used in conjunction with the GROMOS 54a7 forcefield files. +; Please cite the following references when using this topology: +; Poger D, van Gunsteren WF & Mark AE (2010) J. Comput. Chem. 31(6), 1117-1125 +; Poger D & Mark AE (2010) J. Chem. Theory Comput. 6(1), 325-336 + +[ moleculetype ] +; Name nrexcl +POPC 3 + +[ atoms ] +; nr type resnr resid atom cgnr charge mass total_charge + 1 CH3p 1 POPC CN1 1 0.400 15.0350 + 2 CH3p 1 POPC CN2 1 0.400 15.0350 + 3 CH3p 1 POPC CN3 1 0.400 15.0350 + 4 NL 1 POPC NTM 1 -0.500 14.0067 + 5 CH2 1 POPC CA 1 0.300 14.0270 ; 1.000 + 6 CH2 1 POPC CB 2 0.400 14.0270 + 7 OA 1 POPC OA 2 -0.800 15.9994 + 8 P 1 POPC P 2 1.700 30.9738 + 9 OM 1 POPC OB 2 -0.800 15.9994 + 10 OM 1 POPC OC 2 -0.800 15.9994 + 11 OA 1 POPC OD 2 -0.700 15.9994 ; -1.000 + 12 CH2 1 POPC CC 3 0.400 14.0270 + 13 CH1 1 POPC CD 3 0.300 13.0190 + 14 OE 1 POPC OE 3 -0.700 15.9994 + 15 C 1 POPC C1A 3 0.700 12.0110 + 16 O 1 POPC OF 3 -0.700 15.9994 ; 0.000 + 17 CH2 1 POPC C1B 4 0.000 14.0270 ; 0.000 + 18 CH2 1 POPC C1C 5 0.000 14.0270 ; 0.000 + 19 CH2 1 POPC C1D 6 0.000 14.0270 ; 0.000 + 20 CH2 1 POPC C1E 7 0.000 14.0270 ; 0.000 + 21 CH2 1 POPC C1F 8 0.000 14.0270 ; 0.000 + 22 CH2 1 POPC C1G 9 0.000 14.0270 ; 0.000 + 23 CH2 1 POPC C1H 10 0.000 14.0270 ; 0.000 + 24 CR1 1 POPC C1I 11 0.000 13.0190 ; 0.000 ; double bond + 25 CR1 1 POPC C1J 12 0.000 13.0190 ; 0.000 ; double bond + 26 CH2 1 POPC C1K 13 0.000 14.0270 ; 0.000 + 27 CH2 1 POPC C1L 14 0.000 14.0270 ; 0.000 + 28 CH2 1 POPC C1M 15 0.000 14.0270 ; 0.000 + 29 CH2 1 POPC C1N 16 0.000 14.0270 ; 0.000 + 30 CH2 1 POPC C1O 17 0.000 14.0270 ; 0.000 + 31 CH2 1 POPC C1P 18 0.000 14.0270 ; 0.000 + 32 CH2 1 POPC C1Q 19 0.000 14.0270 ; 0.000 + 33 CH3 1 POPC C1R 20 0.000 15.0350 ; 0.000 + 34 CH2 1 POPC CE 21 0.500 14.0270 + 35 OE 1 POPC OG 21 -0.700 15.9994 + 36 C 1 POPC C2A 21 0.800 12.0110 + 37 O 1 POPC OH 21 -0.600 15.9994 ; 0.000 + 38 CH2 1 POPC C2B 22 0.000 14.0270 ; 0.000 + 39 CH2 1 POPC C2C 23 0.000 14.0270 ; 0.000 + 40 CH2 1 POPC C2D 24 0.000 14.0270 ; 0.000 + 41 CH2 1 POPC C2E 25 0.000 14.0270 ; 0.000 + 42 CH2 1 POPC C2F 26 0.000 14.0270 ; 0.000 + 43 CH2 1 POPC C2G 27 0.000 14.0270 ; 0.000 + 44 CH2 1 POPC C2H 28 0.000 14.0270 ; 0.000 + 45 CH2 1 POPC C2I 29 0.000 14.0270 ; 0.000 + 46 CH2 1 POPC C2J 30 0.000 14.0270 ; 0.000 + 47 CH2 1 POPC C2K 31 0.000 14.0270 ; 0.000 + 48 CH2 1 POPC C2L 32 0.000 14.0270 ; 0.000 + 49 CH2 1 POPC C2M 33 0.000 14.0270 ; 0.000 + 50 CH2 1 POPC C2N 34 0.000 14.0270 ; 0.000 + 51 CH2 1 POPC C2O 35 0.000 14.0270 ; 0.000 + 52 CH3 1 POPC C2P 36 0.000 15.0350 ; 0.000 +; total charge of the molecule: 0.000 + +[ bonds ] +; ai aj funct c0 c1 + 1 4 2 gb_21 + 2 4 2 gb_21 + 3 4 2 gb_21 + 4 5 2 gb_21 + 5 6 2 gb_27 + 6 7 2 gb_18 + 7 8 2 gb_28 + 8 9 2 gb_24 + 8 10 2 gb_24 + 8 11 2 gb_28 + 11 12 2 gb_18 + 12 13 2 gb_27 + 13 14 2 gb_18 + 13 34 2 gb_27 + 14 15 2 gb_10 + 15 16 2 gb_5 + 15 17 2 gb_23 + 17 18 2 gb_27 + 18 19 2 gb_27 + 19 20 2 gb_27 + 20 21 2 gb_27 + 21 22 2 gb_27 + 22 23 2 gb_27 + 23 24 2 gb_27 + 24 25 2 gb_10 ; double bond + 25 26 2 gb_27 + 26 27 2 gb_27 + 27 28 2 gb_27 + 28 29 2 gb_27 + 29 30 2 gb_27 + 30 31 2 gb_27 + 31 32 2 gb_27 + 32 33 2 gb_27 + 34 35 2 gb_18 + 35 36 2 gb_10 + 36 37 2 gb_5 + 36 38 2 gb_23 + 38 39 2 gb_27 + 39 40 2 gb_27 + 40 41 2 gb_27 + 41 42 2 gb_27 + 42 43 2 gb_27 + 43 44 2 gb_27 + 44 45 2 gb_27 + 45 46 2 gb_27 + 46 47 2 gb_27 + 47 48 2 gb_27 + 48 49 2 gb_27 + 49 50 2 gb_27 + 50 51 2 gb_27 + 51 52 2 gb_27 + +[ pairs ] +; ai aj funct ; all 1-4 pairs but the ones excluded in GROMOS itp + 1 6 1 + 2 6 1 + 3 6 1 + 4 7 1 + 5 8 1 + 6 9 1 + 6 10 1 + 6 11 1 + 7 12 1 + 8 13 1 + 9 12 1 + 10 12 1 + 11 14 1 + 11 34 1 + 12 15 1 + 12 35 1 + 13 16 1 + 13 17 1 + 13 36 1 + 14 18 1 + 14 35 1 + 15 19 1 + 15 34 1 + 16 18 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 24 27 1 + 25 28 1 + 26 29 1 + 27 30 1 + 28 31 1 + 29 32 1 + 30 33 1 + 34 37 1 + 34 38 1 + 35 39 1 + 36 40 1 + 37 39 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 42 45 1 + 43 46 1 + 44 47 1 + 45 48 1 + 46 49 1 + 47 50 1 + 48 51 1 + 49 52 1 + +[ angles ] +; ai aj ak funct angle fc + 1 4 2 2 ga_13 + 1 4 3 2 ga_13 + 1 4 5 2 ga_13 + 2 4 3 2 ga_13 + 2 4 5 2 ga_13 + 3 4 5 2 ga_13 + 4 5 6 2 ga_15 + 5 6 7 2 ga_15 + 6 7 8 2 ga_26 + 7 8 9 2 ga_14 + 7 8 10 2 ga_14 + 7 8 11 2 ga_5 + 8 11 12 2 ga_26 + 9 8 10 2 ga_29 + 9 8 11 2 ga_14 + 10 8 11 2 ga_14 + 11 12 13 2 ga_15 + 12 13 14 2 ga_13 + 12 13 34 2 ga_13 + 13 14 15 2 ga_22 + 13 34 35 2 ga_15 + 14 13 34 2 ga_13 + 14 15 16 2 ga_31 + 14 15 17 2 ga_16 + 15 17 18 2 ga_15 + 16 15 17 2 ga_35 + 17 18 19 2 ga_15 + 18 19 20 2 ga_15 + 19 20 21 2 ga_15 + 20 21 22 2 ga_15 + 21 22 23 2 ga_15 + 22 23 24 2 ga_15 + 23 24 25 2 ga_27 ; C1H-C1I=C1J + 24 25 26 2 ga_27 ; C1I=C1J-C1K + 25 26 27 2 ga_15 + 26 27 28 2 ga_15 + 27 28 29 2 ga_15 + 28 29 30 2 ga_15 + 29 30 31 2 ga_15 + 30 31 32 2 ga_15 + 31 32 33 2 ga_15 + 34 35 36 2 ga_22 + 35 36 37 2 ga_31 + 35 36 38 2 ga_16 + 36 38 39 2 ga_15 + 37 36 38 2 ga_35 + 38 39 40 2 ga_15 + 39 40 41 2 ga_15 + 40 41 42 2 ga_15 + 41 42 43 2 ga_15 + 42 43 44 2 ga_15 + 43 44 45 2 ga_15 + 44 45 46 2 ga_15 + 45 46 47 2 ga_15 + 46 47 48 2 ga_15 + 47 48 49 2 ga_15 + 48 49 50 2 ga_15 + 49 50 51 2 ga_15 + 50 51 52 2 ga_15 + +[ dihedrals ] +; GROMOS improper dihedrals +; ai aj ak al funct angle fc + 13 14 34 12 2 gi_2 ; asymmetric atom CD + 15 14 16 17 2 gi_1 ; planarity of sn-2 carbonyl + 23 24 25 26 2 gi_1 ; planarity of the double bond + 36 35 37 38 2 gi_1 ; planarity of sn-1 carbonyl + +[ dihedrals ] +; ai aj ak al funct ph0 cp mult + 1 4 5 6 1 gd_29 + 4 5 6 7 1 gd_4 + 4 5 6 7 1 gd_36 + 5 6 7 8 1 gd_29 + 6 7 8 11 1 gd_20 + 6 7 8 11 1 gd_27 + 7 8 11 12 1 gd_20 + 7 8 11 12 1 gd_27 + 8 11 12 13 1 gd_29 + 11 12 13 34 1 gd_34 + 12 13 14 15 1 gd_29 + 12 13 34 35 1 gd_34 + 13 14 15 17 1 gd_13 + 13 34 35 36 1 gd_29 + 14 15 17 18 1 gd_40 + 15 17 18 19 1 gd_34 + 17 18 19 20 1 gd_34 + 18 19 20 21 1 gd_34 + 19 20 21 22 1 gd_34 + 20 21 22 23 1 gd_34 + 21 22 23 24 1 gd_34 + 22 23 24 25 1 gd_40 ; C1G-C1H-C1I=C1J + 24 25 26 27 1 gd_40 ; C1I=C1J-C1K-C1L + 25 26 27 28 1 gd_34 + 26 27 28 29 1 gd_34 + 27 28 29 30 1 gd_34 + 28 29 30 31 1 gd_34 + 29 30 31 32 1 gd_34 + 30 31 32 33 1 gd_34 + 34 35 36 38 1 gd_13 + 35 36 38 39 1 gd_40 + 36 38 39 40 1 gd_34 + 38 39 40 41 1 gd_34 + 39 40 41 42 1 gd_34 + 40 41 42 43 1 gd_34 + 41 42 43 44 1 gd_34 + 42 43 44 45 1 gd_34 + 43 44 45 46 1 gd_34 + 44 45 46 47 1 gd_34 + 45 46 47 48 1 gd_34 + 46 47 48 49 1 gd_34 + 47 48 49 50 1 gd_34 + 48 49 50 51 1 gd_34 + 49 50 51 52 1 gd_34 diff --git a/share/top/gromos54a7.ff/spc.itp b/share/top/gromos54a7.ff/spc.itp new file mode 100644 index 0000000000..652629b873 --- /dev/null +++ b/share/top/gromos54a7.ff/spc.itp @@ -0,0 +1,35 @@ +[ moleculetype ] +; molname nrexcl +SOL 2 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass +#ifndef HEAVY_H + 1 OW 1 SOL OW 1 -0.82 15.99940 + 2 H 1 SOL HW1 1 0.41 1.00800 + 3 H 1 SOL HW2 1 0.41 1.00800 +#else + 1 OW 1 SOL OW 1 -0.82 9.95140 + 2 H 1 SOL HW1 1 0.41 4.03200 + 3 H 1 SOL HW2 1 0.41 4.03200 +#endif + +#ifndef FLEXIBLE +[ settles ] +; OW funct doh dhh +1 1 0.1 0.16330 + +[ exclusions ] +1 2 3 +2 1 3 +3 1 2 +#else +[ bonds ] +; i j funct length force.c. +1 2 1 0.1 345000 0.1 345000 +1 3 1 0.1 345000 0.1 345000 + +[ angles ] +; i j k funct angle force.c. +2 1 3 1 109.47 383 109.47 383 +#endif diff --git a/share/top/gromos54a7.ff/spce.itp b/share/top/gromos54a7.ff/spce.itp new file mode 100644 index 0000000000..fd58ab495f --- /dev/null +++ b/share/top/gromos54a7.ff/spce.itp @@ -0,0 +1,35 @@ +[ moleculetype ] +; molname nrexcl +SOL 2 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass +#ifndef HEAVY_H + 1 OW 1 SOL OW 1 -0.8476 15.99940 + 2 H 1 SOL HW1 1 0.4238 1.00800 + 3 H 1 SOL HW2 1 0.4238 1.00800 +#else + 1 OW 1 SOL OW 1 -0.8476 9.95140 + 2 H 1 SOL HW1 1 0.4238 4.03200 + 3 H 1 SOL HW2 1 0.4238 4.03200 +#endif + +#ifndef FLEXIBLE +[ settles ] +; OW funct doh dhh +1 1 0.1 0.16330 + +[ exclusions ] +1 2 3 +2 1 3 +3 1 2 +#else +[ bonds ] +; i j funct length force.c. +1 2 1 0.1 345000 0.1 345000 +1 3 1 0.1 345000 0.1 345000 + +[ angles ] +; i j k funct angle force.c. +2 1 3 1 109.47 383 109.47 383 +#endif diff --git a/share/top/gromos54a7.ff/tip3p.itp b/share/top/gromos54a7.ff/tip3p.itp new file mode 100644 index 0000000000..2871f120b1 --- /dev/null +++ b/share/top/gromos54a7.ff/tip3p.itp @@ -0,0 +1,30 @@ +[ moleculetype ] +; molname nrexcl +SOL 2 + +[ atoms ] +; id at type res nr residu name at name cg nr charge +1 OWT3 1 SOL OW 1 -0.834 +2 HW 1 SOL HW1 1 0.417 +3 HW 1 SOL HW2 1 0.417 + +#ifndef FLEXIBLE +[ settles ] +; i j funct length +1 1 0.09572 0.15139 + +[ exclusions ] +1 2 3 +2 1 3 +3 1 2 +#else +[ bonds ] +; i j funct length force.c. +1 2 1 0.09572 502416.0 0.09572 502416.0 +1 3 1 0.09572 502416.0 0.09572 502416.0 + + +[ angles ] +; i j k funct angle force.c. +2 1 3 1 104.52 628.02 104.52 628.02 +#endif diff --git a/share/top/gromos54a7.ff/tip4p.itp b/share/top/gromos54a7.ff/tip4p.itp new file mode 100644 index 0000000000..b1403630f7 --- /dev/null +++ b/share/top/gromos54a7.ff/tip4p.itp @@ -0,0 +1,52 @@ +; +; Note the strange order of atoms to make it faster in gromacs. +; +[ moleculetype ] +; molname nrexcl +SOL 2 + +[ atoms ] +; id at type res nr residu name at name cg nr charge +1 OWT4 1 SOL OW 1 0.0 15.9994 +2 H 1 SOL HW1 1 0.52 1.008 +3 H 1 SOL HW2 1 0.52 1.008 +4 IW 1 SOL MW 1 -1.04 0.0 + +#ifndef FLEXIBLE +[ settles ] +; OW funct doh dhh +1 1 0.09572 0.15139 +#else +[ bonds ] +; i j funct length force.c. +1 2 1 0.09572 502416.0 0.09572 502416.0 +1 3 1 0.09572 502416.0 0.09572 502416.0 + +[ angles ] +; i j k funct angle force.c. +2 1 3 1 104.52 628.02 104.52 628.02 +#endif + +[ exclusions ] +1 2 3 4 +2 1 3 4 +3 1 2 4 +4 1 2 3 + +; The position of the virtual site is computed as follows: +; +; O +; +; D +; +; H H +; +; const = distance (OD) / [ cos (angle(DOH)) * distance (OH) ] +; 0.015 nm / [ cos (52.26 deg) * 0.09572 nm ] + +; Vsite pos x4 = x1 + a*(x2-x1) + b*(x3-x1) + +[ virtual_sites3 ] +; Vsite from funct a b +4 1 2 3 1 0.128012065 0.128012065 + diff --git a/share/top/gromos54a7.ff/tmcl.itp b/share/top/gromos54a7.ff/tmcl.itp new file mode 100644 index 0000000000..c15b5999a6 --- /dev/null +++ b/share/top/gromos54a7.ff/tmcl.itp @@ -0,0 +1,481 @@ +; Parameters for TMCL (1,1',2,'2-tetramyristoylcardiolipin) +; 1,3-di(1,2-dimyristoyl-sn-glycero-3-phospho)-sn-glycerol +; Topology generated by analogy with DMPC (1,2-dimyristoyl-sn-glycero-3-phosphocholine). +; The parameters of 2-sn-hydroxyl in the glycerol headgroup are based on threonine. +; The topology is compatible with the HEAVY_H routine. + +[ moleculetype ] +; Name nrexcl +TMCL 3 + +[ atoms ] +; nr type resnr resid atom cgnr charge mass total_charge + 1 CH1 1 TMCL C2 1 0.266 13.0190 +#ifdef HEAVY_H + 2 OA 1 TMCL O2 1 -0.674 12.9754 + 3 H 1 TMCL HO2 1 0.408 4.0320 ; 0.000 +#else + 2 OA 1 TMCL O2 1 -0.674 15.9994 + 3 H 1 TMCL HO2 1 0.408 1.0080 ; 0.000 +#endif + 4 CH2 1 TMCL C1 2 0.400 14.0270 + 5 OA 1 TMCL O1A 2 -0.800 15.9994 + 6 P 1 TMCL P1 2 1.700 30.9738 + 7 OM 1 TMCL O1B 2 -0.800 15.9994 + 8 OM 1 TMCL O1C 2 -0.800 15.9994 + 9 OA 1 TMCL O1D 2 -0.700 15.9994 ; -1.000 + 10 CH2 1 TMCL C11 3 0.400 14.0270 + 11 CH1 1 TMCL C12 3 0.300 13.0190 + 12 OE 1 TMCL O12 3 -0.700 15.9994 + 13 C 1 TMCL C12A 3 0.700 12.0110 + 14 O 1 TMCL O12A 3 -0.700 15.9994 ; 0.000 + 15 CH2 1 TMCL C12B 4 0.000 14.0270 ; 0.000 + 16 CH2 1 TMCL C12C 5 0.000 14.0270 ; 0.000 + 17 CH2 1 TMCL C12D 6 0.000 14.0270 ; 0.000 + 18 CH2 1 TMCL C12E 7 0.000 14.0270 ; 0.000 + 19 CH2 1 TMCL C12F 8 0.000 14.0270 ; 0.000 + 20 CH2 1 TMCL C12G 9 0.000 14.0270 ; 0.000 + 21 CH2 1 TMCL C12H 10 0.000 14.0270 ; 0.000 + 22 CH2 1 TMCL C12I 11 0.000 14.0270 ; 0.000 + 23 CH2 1 TMCL C12J 12 0.000 14.0270 ; 0.000 + 24 CH2 1 TMCL C12K 13 0.000 14.0270 ; 0.000 + 25 CH2 1 TMCL C12L 14 0.000 14.0270 ; 0.000 + 26 CH2 1 TMCL C12M 15 0.000 14.0270 ; 0.000 + 27 CH3 1 TMCL C12N 16 0.000 15.0350 ; 0.000 + 28 CH2 1 TMCL C13 17 0.500 14.0270 + 29 OE 1 TMCL O13 17 -0.700 15.9994 + 30 C 1 TMCL C13A 17 0.800 12.0110 + 31 O 1 TMCL O13A 17 -0.600 15.9994 ; 0.000 + 32 CH2 1 TMCL C13B 18 0.000 14.0270 ; 0.000 + 33 CH2 1 TMCL C13C 19 0.000 14.0270 ; 0.000 + 34 CH2 1 TMCL C13D 20 0.000 14.0270 ; 0.000 + 35 CH2 1 TMCL C13E 21 0.000 14.0270 ; 0.000 + 36 CH2 1 TMCL C13F 22 0.000 14.0270 ; 0.000 + 37 CH2 1 TMCL C13G 23 0.000 14.0270 ; 0.000 + 38 CH2 1 TMCL C13H 24 0.000 14.0270 ; 0.000 + 39 CH2 1 TMCL C13I 25 0.000 14.0270 ; 0.000 + 40 CH2 1 TMCL C13J 26 0.000 14.0270 ; 0.000 + 41 CH2 1 TMCL C13K 27 0.000 14.0270 ; 0.000 + 42 CH2 1 TMCL C13L 28 0.000 14.0270 ; 0.000 + 43 CH2 1 TMCL C13M 29 0.000 14.0270 ; 0.000 + 44 CH3 1 TMCL C13N 30 0.000 15.0350 ; 0.000 + 45 CH2 1 TMCL C3 31 0.400 14.0270 + 46 OA 1 TMCL O3A 31 -0.800 15.9994 + 47 P 1 TMCL P3 31 1.700 30.9738 + 48 OM 1 TMCL O3B 31 -0.800 15.9994 + 49 OM 1 TMCL O3C 31 -0.800 15.9994 + 50 OA 1 TMCL O3D 31 -0.700 15.9994 ; -1.000 + 51 CH2 1 TMCL C31 32 0.400 14.0270 + 52 CH1 1 TMCL C32 32 0.300 13.0190 + 53 OE 1 TMCL O32 32 -0.700 15.9994 + 54 C 1 TMCL C32A 32 0.700 12.0110 + 55 O 1 TMCL O32A 32 -0.700 15.9994 ; 0.000 + 56 CH2 1 TMCL C32B 33 0.000 14.0270 ; 0.000 + 57 CH2 1 TMCL C32C 34 0.000 14.0270 ; 0.000 + 58 CH2 1 TMCL C32D 35 0.000 14.0270 ; 0.000 + 59 CH2 1 TMCL C32E 36 0.000 14.0270 ; 0.000 + 60 CH2 1 TMCL C32F 37 0.000 14.0270 ; 0.000 + 61 CH2 1 TMCL C32G 38 0.000 14.0270 ; 0.000 + 62 CH2 1 TMCL C32H 39 0.000 14.0270 ; 0.000 + 63 CH2 1 TMCL C32I 40 0.000 14.0270 ; 0.000 + 64 CH2 1 TMCL C32J 41 0.000 14.0270 ; 0.000 + 65 CH2 1 TMCL C32K 42 0.000 14.0270 ; 0.000 + 66 CH2 1 TMCL C32L 43 0.000 14.0270 ; 0.000 + 67 CH2 1 TMCL C32M 44 0.000 14.0270 ; 0.000 + 68 CH3 1 TMCL C32N 45 0.000 15.0350 ; 0.000 + 69 CH2 1 TMCL C33 46 0.500 14.0270 + 70 OE 1 TMCL O33 46 -0.700 15.9994 + 71 C 1 TMCL C33A 46 0.800 12.0110 + 72 O 1 TMCL O33A 46 -0.600 15.9994 ; 0.000 + 73 CH2 1 TMCL C33B 47 0.000 14.0270 ; 0.000 + 74 CH2 1 TMCL C33C 48 0.000 14.0270 ; 0.000 + 75 CH2 1 TMCL C33D 49 0.000 14.0270 ; 0.000 + 76 CH2 1 TMCL C33E 50 0.000 14.0270 ; 0.000 + 77 CH2 1 TMCL C33F 51 0.000 14.0270 ; 0.000 + 78 CH2 1 TMCL C33G 52 0.000 14.0270 ; 0.000 + 79 CH2 1 TMCL C33H 53 0.000 14.0270 ; 0.000 + 80 CH2 1 TMCL C33I 54 0.000 14.0270 ; 0.000 + 81 CH2 1 TMCL C33J 55 0.000 14.0270 ; 0.000 + 82 CH2 1 TMCL C33K 56 0.000 14.0270 ; 0.000 + 83 CH2 1 TMCL C33L 57 0.000 14.0270 ; 0.000 + 84 CH2 1 TMCL C33M 58 0.000 14.0270 ; 0.000 + 85 CH3 1 TMCL C33N 59 0.000 15.0350 ; 0.000 +; total charge of the molecule: -2.000 + +[ bonds ] +; ai aj funct c0 c1 + 1 2 2 gb_18 ; 0.1430 8.1800e+06 + 1 4 2 gb_27 ; 0.1530 7.1500e+06 + 1 45 2 gb_27 ; 0.1530 7.1500e+06 + 2 3 2 gb_1 ; 0.1000 15.700e+06 + 4 5 2 gb_18 ; 0.1430 8.1800e+06 + 5 6 2 gb_28 ; 0.1610 4.8400e+06 + 6 7 2 gb_24 ; 0.1480 8.6000e+06 + 6 8 2 gb_24 ; 0.1480 8.6000e+06 + 6 9 2 gb_28 ; 0.1610 4.8400e+06 + 9 10 2 gb_18 ; 0.1430 8.1800e+06 + 10 11 2 gb_27 ; 0.1530 7.1500e+06 + 11 12 2 gb_18 ; 0.1430 8.1800e+06 + 11 28 2 gb_27 ; 0.1530 7.1500e+06 + 12 13 2 gb_10 ; 0.1330 1.1800e+07 + 13 14 2 gb_5 ; 0.1230 1.6600e+07 + 13 15 2 gb_23 ; 0.1480 7.6400e+06 + 15 16 2 gb_27 ; 0.1530 7.1500e+06 + 16 17 2 gb_27 ; 0.1530 7.1500e+06 + 17 18 2 gb_27 ; 0.1530 7.1500e+06 + 18 19 2 gb_27 ; 0.1530 7.1500e+06 + 19 20 2 gb_27 ; 0.1530 7.1500e+06 + 20 21 2 gb_27 ; 0.1530 7.1500e+06 + 21 22 2 gb_27 ; 0.1530 7.1500e+06 + 22 23 2 gb_27 ; 0.1530 7.1500e+06 + 23 24 2 gb_27 ; 0.1530 7.1500e+06 + 24 25 2 gb_27 ; 0.1530 7.1500e+06 + 25 26 2 gb_27 ; 0.1530 7.1500e+06 + 26 27 2 gb_27 ; 0.1530 7.1500e+06 + 28 29 2 gb_18 ; 0.1430 8.1800e+06 + 29 30 2 gb_10 ; 0.1330 1.1800e+07 + 30 31 2 gb_5 ; 0.1230 1.6600e+07 + 30 32 2 gb_23 ; 0.1480 7.6400e+06 + 32 33 2 gb_27 ; 0.1530 7.1500e+06 + 33 34 2 gb_27 ; 0.1530 7.1500e+06 + 34 35 2 gb_27 ; 0.1530 7.1500e+06 + 35 36 2 gb_27 ; 0.1530 7.1500e+06 + 36 37 2 gb_27 ; 0.1530 7.1500e+06 + 37 38 2 gb_27 ; 0.1530 7.1500e+06 + 38 39 2 gb_27 ; 0.1530 7.1500e+06 + 39 40 2 gb_27 ; 0.1530 7.1500e+06 + 40 41 2 gb_27 ; 0.1530 7.1500e+06 + 41 42 2 gb_27 ; 0.1530 7.1500e+06 + 42 43 2 gb_27 ; 0.1530 7.1500e+06 + 43 44 2 gb_27 ; 0.1530 7.1500e+06 + 45 46 2 gb_18 ; 0.1430 8.1800e+06 + 46 47 2 gb_28 ; 0.1610 4.8400e+06 + 47 48 2 gb_24 ; 0.1480 8.6000e+06 + 47 49 2 gb_24 ; 0.1480 8.6000e+06 + 47 50 2 gb_28 ; 0.1610 4.8400e+06 + 50 51 2 gb_18 ; 0.1430 8.1800e+06 + 51 52 2 gb_27 ; 0.1530 7.1500e+06 + 52 53 2 gb_18 ; 0.1430 8.1800e+06 + 52 69 2 gb_27 ; 0.1530 7.1500e+06 + 53 54 2 gb_10 ; 0.1330 1.1800e+07 + 54 55 2 gb_5 ; 0.1230 1.6600e+07 + 54 56 2 gb_23 ; 0.1480 7.6400e+06 + 56 57 2 gb_27 ; 0.1530 7.1500e+06 + 57 58 2 gb_27 ; 0.1530 7.1500e+06 + 58 59 2 gb_27 ; 0.1530 7.1500e+06 + 59 60 2 gb_27 ; 0.1530 7.1500e+06 + 60 61 2 gb_27 ; 0.1530 7.1500e+06 + 61 62 2 gb_27 ; 0.1530 7.1500e+06 + 62 63 2 gb_27 ; 0.1530 7.1500e+06 + 63 64 2 gb_27 ; 0.1530 7.1500e+06 + 64 65 2 gb_27 ; 0.1530 7.1500e+06 + 65 66 2 gb_27 ; 0.1530 7.1500e+06 + 66 67 2 gb_27 ; 0.1530 7.1500e+06 + 67 68 2 gb_27 ; 0.1530 7.1500e+06 + 69 70 2 gb_18 ; 0.1430 8.1800e+06 + 70 71 2 gb_10 ; 0.1330 1.1800e+07 + 71 72 2 gb_5 ; 0.1230 1.6600e+07 + 71 73 2 gb_23 ; 0.1480 7.6400e+06 + 73 74 2 gb_27 ; 0.1530 7.1500e+06 + 74 75 2 gb_27 ; 0.1530 7.1500e+06 + 75 76 2 gb_27 ; 0.1530 7.1500e+06 + 76 77 2 gb_27 ; 0.1530 7.1500e+06 + 77 78 2 gb_27 ; 0.1530 7.1500e+06 + 78 79 2 gb_27 ; 0.1530 7.1500e+06 + 79 80 2 gb_27 ; 0.1530 7.1500e+06 + 80 81 2 gb_27 ; 0.1530 7.1500e+06 + 81 82 2 gb_27 ; 0.1530 7.1500e+06 + 82 83 2 gb_27 ; 0.1530 7.1500e+06 + 83 84 2 gb_27 ; 0.1530 7.1500e+06 + 84 85 2 gb_27 ; 0.1530 7.1500e+06 + +[ pairs ] +; ai aj funct ; all 1-4 pairs but the ones excluded in GROMOS itp + 1 6 1 + 1 47 1 + 2 5 1 + 2 46 1 + 3 4 1 + 3 45 1 + 4 7 1 + 4 8 1 + 4 9 1 + 4 46 1 + 5 10 1 + 5 45 1 + 6 11 1 + 7 10 1 + 8 10 1 + 9 12 1 + 9 28 1 + 10 13 1 + 10 29 1 + 11 14 1 + 11 15 1 + 11 30 1 + 12 16 1 + 12 29 1 + 13 17 1 + 13 28 1 + 14 16 1 + 15 18 1 + 16 19 1 + 17 20 1 + 18 21 1 + 19 22 1 + 20 23 1 + 21 24 1 + 22 25 1 + 23 26 1 + 24 27 1 + 28 31 1 + 28 32 1 + 29 33 1 + 30 34 1 + 31 33 1 + 32 35 1 + 33 36 1 + 34 37 1 + 35 38 1 + 36 39 1 + 37 40 1 + 38 41 1 + 39 42 1 + 40 43 1 + 41 44 1 + 45 48 1 + 45 49 1 + 45 50 1 + 46 51 1 + 47 52 1 + 48 51 1 + 49 51 1 + 50 53 1 + 50 69 1 + 51 54 1 + 51 70 1 + 52 55 1 + 52 56 1 + 52 71 1 + 53 57 1 + 53 70 1 + 54 58 1 + 54 69 1 + 55 57 1 + 56 59 1 + 57 60 1 + 58 61 1 + 59 62 1 + 60 63 1 + 61 64 1 + 62 65 1 + 63 66 1 + 64 67 1 + 65 68 1 + 69 72 1 + 69 73 1 + 70 74 1 + 71 75 1 + 72 74 1 + 73 76 1 + 74 77 1 + 75 78 1 + 76 79 1 + 77 80 1 + 78 81 1 + 79 82 1 + 80 83 1 + 81 84 1 + 82 85 1 + +[ angles ] +; ai aj ak funct angle fc + 1 2 3 2 ga_12 ; 109.50 450.00 + 1 4 5 2 ga_15 ; 111.00 530.00 + 1 45 46 2 ga_15 ; 111.00 530.00 + 2 1 4 2 ga_15 ; 111.00 530.00 + 2 1 45 2 ga_15 ; 111.00 530.00 + 4 5 6 2 ga_26 ; 120.00 530.00 + 5 6 7 2 ga_14 ; 109.60 450.00 + 5 6 8 2 ga_14 ; 109.60 450.00 + 5 6 9 2 ga_5 ; 103.00 420.00 + 6 9 10 2 ga_26 ; 120.00 530.00 + 7 6 8 2 ga_29 ; 120.00 780.00 + 7 6 9 2 ga_14 ; 109.60 450.00 + 8 6 9 2 ga_14 ; 109.60 450.00 + 9 10 11 2 ga_15 ; 111.00 530.00 + 10 11 12 2 ga_13 ; 109.50 520.00 + 10 11 28 2 ga_13 ; 109.50 520.00 + 11 12 13 2 ga_22 ; 117.00 635.00 + 11 28 29 2 ga_15 ; 111.00 530.00 + 12 11 28 2 ga_13 ; 109.50 520.00 + 12 13 14 2 ga_31 ; 122.00 700.00 + 12 13 15 2 ga_16 ; 113.00 545.00 + 13 15 16 2 ga_15 ; 111.00 530.00 + 14 13 15 2 ga_35 ; 125.00 750.00 + 15 16 17 2 ga_15 ; 111.00 530.00 + 16 17 18 2 ga_15 ; 111.00 530.00 + 17 18 19 2 ga_15 ; 111.00 530.00 + 18 19 20 2 ga_15 ; 111.00 530.00 + 19 20 21 2 ga_15 ; 111.00 530.00 + 20 21 22 2 ga_15 ; 111.00 530.00 + 21 22 23 2 ga_15 ; 111.00 530.00 + 22 23 24 2 ga_15 ; 111.00 530.00 + 23 24 25 2 ga_15 ; 111.00 530.00 + 24 25 26 2 ga_15 ; 111.00 530.00 + 25 26 27 2 ga_15 ; 111.00 530.00 + 28 29 30 2 ga_22 ; 117.00 635.00 + 29 30 31 2 ga_31 ; 122.00 700.00 + 29 30 32 2 ga_16 ; 113.00 545.00 + 30 32 33 2 ga_15 ; 111.00 530.00 + 31 30 32 2 ga_35 ; 125.00 750.00 + 32 33 34 2 ga_15 ; 111.00 530.00 + 33 34 35 2 ga_15 ; 111.00 530.00 + 34 35 36 2 ga_15 ; 111.00 530.00 + 35 36 37 2 ga_15 ; 111.00 530.00 + 36 37 38 2 ga_15 ; 111.00 530.00 + 37 38 39 2 ga_15 ; 111.00 530.00 + 38 39 40 2 ga_15 ; 111.00 530.00 + 39 40 41 2 ga_15 ; 111.00 530.00 + 40 41 42 2 ga_15 ; 111.00 530.00 + 41 42 43 2 ga_15 ; 111.00 530.00 + 42 43 44 2 ga_15 ; 111.00 530.00 + 45 46 47 2 ga_26 ; 120.00 530.00 + 46 47 48 2 ga_14 ; 109.60 450.00 + 46 47 49 2 ga_14 ; 109.60 450.00 + 46 47 50 2 ga_5 ; 103.00 420.00 + 47 50 51 2 ga_26 ; 120.00 530.00 + 48 47 49 2 ga_29 ; 120.00 780.00 + 48 47 50 2 ga_14 ; 109.60 450.00 + 49 47 50 2 ga_14 ; 109.60 450.00 + 50 51 52 2 ga_15 ; 111.00 530.00 + 51 52 53 2 ga_13 ; 109.50 520.00 + 51 52 69 2 ga_13 ; 109.50 520.00 + 52 53 54 2 ga_22 ; 117.00 635.00 + 52 69 70 2 ga_15 ; 111.00 530.00 + 53 52 69 2 ga_13 ; 109.50 520.00 + 53 54 55 2 ga_31 ; 122.00 700.00 + 53 54 56 2 ga_16 ; 113.00 545.00 + 54 56 57 2 ga_15 ; 111.00 530.00 + 55 54 56 2 ga_35 ; 125.00 750.00 + 56 57 58 2 ga_15 ; 111.00 530.00 + 57 58 59 2 ga_15 ; 111.00 530.00 + 58 59 60 2 ga_15 ; 111.00 530.00 + 59 60 61 2 ga_15 ; 111.00 530.00 + 60 61 62 2 ga_15 ; 111.00 530.00 + 61 62 63 2 ga_15 ; 111.00 530.00 + 62 63 64 2 ga_15 ; 111.00 530.00 + 63 64 65 2 ga_15 ; 111.00 530.00 + 64 65 66 2 ga_15 ; 111.00 530.00 + 65 66 67 2 ga_15 ; 111.00 530.00 + 66 67 68 2 ga_15 ; 111.00 530.00 + 69 70 71 2 ga_22 ; 117.00 635.00 + 70 71 72 2 ga_31 ; 122.00 700.00 + 70 71 73 2 ga_16 ; 113.00 545.00 + 71 73 74 2 ga_15 ; 111.00 530.00 + 72 71 73 2 ga_35 ; 125.00 750.00 + 73 74 75 2 ga_15 ; 111.00 530.00 + 74 75 76 2 ga_15 ; 111.00 530.00 + 75 76 77 2 ga_15 ; 111.00 530.00 + 76 77 78 2 ga_15 ; 111.00 530.00 + 77 78 79 2 ga_15 ; 111.00 530.00 + 78 79 80 2 ga_15 ; 111.00 530.00 + 79 80 81 2 ga_15 ; 111.00 530.00 + 80 81 82 2 ga_15 ; 111.00 530.00 + 80 82 83 2 ga_15 ; 111.00 530.00 + 82 83 84 2 ga_15 ; 111.00 530.00 + 83 84 85 2 ga_15 ; 111.00 530.00 + +[ dihedrals ] +; GROMOS improper dihedrals +; ai aj ak al funct angle fc + 11 12 28 10 2 gi_2 ; 35.26 334.72 + 13 12 14 15 2 gi_1 ; 0.00 167.36 + 30 29 31 32 2 gi_1 ; 0.00 167.36 + 52 53 69 51 2 gi_2 ; 35.26 334.72 + 54 53 55 56 2 gi_1 ; 0.00 167.36 + 71 70 72 73 2 gi_1 ; 0.00 167.36 + +[ dihedrals ] +; ai aj ak al funct ph0 cp mult + 1 4 5 6 1 gd_29 ; 0.00 3.77 3 + 1 45 46 47 1 gd_29 ; 0.00 3.77 3 + 4 1 2 3 1 gd_23 ; 0.00 1.26 3 + 4 1 45 46 1 gd_34 ; 0.00 5.92 3 + 4 5 6 9 1 gd_20 ; 0.00 5.09 2 + 4 5 6 9 1 gd_27 ; 0.00 3.19 3 + 5 4 1 45 1 gd_34 ; 0.00 5.92 3 + 5 6 9 10 1 gd_20 ; 0.00 5.09 2 + 5 6 9 10 1 gd_27 ; 0.00 3.19 3 + 6 9 10 11 1 gd_29 ; 0.00 3.77 3 + 9 10 11 28 1 gd_34 ; 0.00 5.92 3 + 10 11 12 13 1 gd_29 ; 0.00 3.77 3 + 10 11 28 29 1 gd_34 ; 0.00 5.92 3 + 11 12 13 15 1 gd_13 ; 180.00 24.00 2 + 11 28 29 30 1 gd_29 ; 0.00 3.77 3 + 12 13 15 16 1 gd_40 ; 0.00 1.00 6 + 13 15 16 17 1 gd_34 ; 0.00 5.92 3 + 15 16 17 18 1 gd_34 ; 0.00 5.92 3 + 16 17 18 19 1 gd_34 ; 0.00 5.92 3 + 17 18 19 20 1 gd_34 ; 0.00 5.92 3 + 18 19 20 21 1 gd_34 ; 0.00 5.92 3 + 19 20 21 22 1 gd_34 ; 0.00 5.92 3 + 20 21 22 23 1 gd_34 ; 0.00 5.92 3 + 21 22 23 24 1 gd_34 ; 0.00 5.92 3 + 22 23 24 25 1 gd_34 ; 0.00 5.92 3 + 23 24 25 26 1 gd_34 ; 0.00 5.92 3 + 24 25 26 27 1 gd_34 ; 0.00 5.92 3 + 28 29 30 32 1 gd_13 ; 180.00 24.00 2 + 29 30 32 33 1 gd_40 ; 0.00 1.00 6 + 30 32 33 34 1 gd_34 ; 0.00 5.92 3 + 32 33 34 35 1 gd_34 ; 0.00 5.92 3 + 33 34 35 36 1 gd_34 ; 0.00 5.92 3 + 34 35 36 37 1 gd_34 ; 0.00 5.92 3 + 35 36 37 38 1 gd_34 ; 0.00 5.92 3 + 36 37 38 39 1 gd_34 ; 0.00 5.92 3 + 37 38 39 40 1 gd_34 ; 0.00 5.92 3 + 38 39 40 41 1 gd_34 ; 0.00 5.92 3 + 39 40 41 42 1 gd_34 ; 0.00 5.92 3 + 40 41 42 43 1 gd_34 ; 0.00 5.92 3 + 41 42 43 44 1 gd_34 ; 0.00 5.92 3 + 45 46 47 50 1 gd_20 ; 0.00 5.09 2 + 45 46 47 50 1 gd_27 ; 0.00 3.19 3 + 46 47 50 51 1 gd_20 ; 0.00 5.09 2 + 46 47 50 52 1 gd_27 ; 0.00 3.19 3 + 47 50 51 52 1 gd_29 ; 0.00 3.77 3 + 50 51 52 69 1 gd_34 ; 0.00 5.92 3 + 51 52 53 54 1 gd_29 ; 0.00 3.77 3 + 51 52 69 70 1 gd_34 ; 0.00 5.92 3 + 52 53 54 56 1 gd_13 ; 180.00 24.00 2 + 52 69 70 71 1 gd_29 ; 0.00 3.77 3 + 53 54 56 57 1 gd_40 ; 0.00 1.00 6 + 54 56 57 58 1 gd_34 ; 0.00 5.92 3 + 56 57 58 59 1 gd_34 ; 0.00 5.92 3 + 57 58 59 60 1 gd_34 ; 0.00 5.92 3 + 58 59 60 61 1 gd_34 ; 0.00 5.92 3 + 59 60 61 62 1 gd_34 ; 0.00 5.92 3 + 60 61 62 63 1 gd_34 ; 0.00 5.92 3 + 61 62 63 64 1 gd_34 ; 0.00 5.92 3 + 62 63 64 65 1 gd_34 ; 0.00 5.92 3 + 63 64 65 66 1 gd_34 ; 0.00 5.92 3 + 64 65 66 67 1 gd_34 ; 0.00 5.92 3 + 65 66 67 68 1 gd_34 ; 0.00 5.92 3 + 69 70 71 73 1 gd_13 ; 180.00 24.00 2 + 70 71 73 74 1 gd_40 ; 0.00 1.00 6 + 71 73 74 75 1 gd_34 ; 0.00 5.92 3 + 73 74 75 76 1 gd_34 ; 0.00 5.92 3 + 74 75 76 77 1 gd_34 ; 0.00 5.92 3 + 75 76 77 78 1 gd_34 ; 0.00 5.92 3 + 76 77 78 79 1 gd_34 ; 0.00 5.92 3 + 77 78 79 80 1 gd_34 ; 0.00 5.92 3 + 78 79 80 81 1 gd_34 ; 0.00 5.92 3 + 79 80 81 82 1 gd_34 ; 0.00 5.92 3 + 80 81 82 83 1 gd_34 ; 0.00 5.92 3 + 81 82 83 85 1 gd_34 ; 0.00 5.92 3 + 82 83 84 85 1 gd_34 ; 0.00 5.92 3 + +#ifdef HEAVY_H +[ constraints ] +; ai aj funct c0 c1 + 1 3 2 +#endif diff --git a/share/top/gromos54a7.ff/watermodels.dat b/share/top/gromos54a7.ff/watermodels.dat new file mode 100644 index 0000000000..a68dbed6c4 --- /dev/null +++ b/share/top/gromos54a7.ff/watermodels.dat @@ -0,0 +1,2 @@ +spc SPC simple point charge, recommended +spce SPC/E extended simple point charge