* CHARMM27 and C27-UA topologies for DMPG and POPG * J. Henin, 2007-2009 * See Henin, Shinoda and Klein, JPCB 2008 for C27-UA * See Henin, Shinoda and Klein, JPCB 2009 for validation of PG models 27 1 MASS 1 H 1.00800 H ! polar H MASS 2 HC 1.00800 H ! N-ter H MASS 3 HA 1.00800 H ! nonpolar H MASS 4 HT 1.00800 H ! TIPS3P WATER HYDROGEN MASS 5 HP 1.00800 H ! aromatic H MASS 6 HB 1.00800 H ! backbone H MASS 7 HR1 1.00800 H ! his he1, (+) his HG,HD2 MASS 8 HR2 1.00800 H ! (+) his HE1 MASS 9 HR3 1.00800 H ! neutral his HG, HD2 MASS 10 HS 1.00800 H ! thiol hydrogen MASS 11 HE1 1.00800 H ! for alkene; RHC=CR MASS 12 HE2 1.00800 H ! for alkene; H2C=CR MASS 20 C 12.01100 C ! carbonyl C, peptide backbone MASS 21 CA 12.01100 C ! aromatic C MASS 22 CT1 12.01100 C ! aliphatic sp3 C for CH MASS 23 CT2 12.01100 C ! aliphatic sp3 C for CH2 MASS 24 CT3 12.01100 C ! aliphatic sp3 C for CH3 MASS 25 CPH1 12.01100 C ! his CG and CD2 carbons MASS 26 CPH2 12.01100 C ! his CE1 carbon MASS 27 CPT 12.01100 C ! trp C between rings MASS 28 CY 12.01100 C ! TRP C in pyrrole ring MASS 29 CP1 12.01100 C ! tetrahedral C (proline CA) MASS 30 CP2 12.01100 C ! tetrahedral C (proline CB/CG) MASS 31 CP3 12.01100 C ! tetrahedral C (proline CD) MASS 32 CC 12.01100 C ! carbonyl C, asn,asp,gln,glu,cter,ct2 MASS 33 CD 12.01100 C ! carbonyl C, pres aspp,glup,ct1 MASS 34 CPA 12.01100 C ! heme alpha-C MASS 35 CPB 12.01100 C ! heme beta-C MASS 36 CPM 12.01100 C ! heme meso-C MASS 37 CM 12.01100 C ! heme CO carbon MASS 38 CS 12.01100 C ! thiolate carbon MASS 39 CE1 12.01100 C ! for alkene; RHC=CR MASS 40 CE2 12.01100 C ! for alkene; H2C=CR MASS 50 N 14.00700 N ! proline N MASS 51 NR1 14.00700 N ! neutral his protonated ring nitrogen MASS 52 NR2 14.00700 N ! neutral his unprotonated ring nitrogen MASS 53 NR3 14.00700 N ! charged his ring nitrogen MASS 54 NH1 14.00700 N ! peptide nitrogen MASS 55 NH2 14.00700 N ! amide nitrogen MASS 56 NH3 14.00700 N ! ammonium nitrogen MASS 57 NC2 14.00700 N ! guanidinium nitroogen MASS 58 NY 14.00700 N ! TRP N in pyrrole ring MASS 59 NP 14.00700 N ! Proline ring NH2+ (N-terminal) MASS 60 NPH 14.00700 N ! heme pyrrole N MASS 70 O 15.99900 O ! carbonyl oxygen MASS 71 OB 15.99900 O ! carbonyl oxygen in acetic acid MASS 72 OC 15.99900 O ! carboxylate oxygen MASS 73 OH1 15.99900 O ! hydroxyl oxygen MASS 74 OS 15.99940 O ! ester oxygen MASS 75 OT 15.99940 O ! TIPS3P WATER OXYGEN MASS 76 OM 15.99900 O ! heme CO/O2 oxygen MASS 81 S 32.06000 S ! sulphur MASS 82 SM 32.06000 S ! sulfur C-S-S-C type MASS 83 SS 32.06000 S ! thiolate sulfur MASS 85 HE 4.00260 HE ! helium MASS 86 NE 20.17970 NE ! neon MASS 90 CAL 40.08000 CA ! calcium 2+ MASS 91 ZN 65.37000 ZN ! zinc (II) cation MASS 92 FE 55.84700 Fe ! heme iron 56 MASS 99 DUM 0.00000 H ! dummy atom !lipids section MASS 101 HL 1.008000 H ! polar H (equivalent to protein H) MASS 102 HCL 1.008000 H ! charged H for PE (equivalent to protein HC) !MASS 3 HT 1.008000 H ! TIPS3P WATER HYDROGEN MASS 104 HOL 1.008000 H ! Nucleic acid phosphate hydroxyl proton MASS 105 HAL1 1.008000 H ! alphatic proton MASS 106 HAL2 1.008000 H ! alphatic proton MASS 107 HAL3 1.008000 H ! alphatic proton MASS 108 HEL1 1.008000 H ! for alkene; RHC=CR MASS 109 HEL2 1.008000 H ! for alkene; H2C=CR MASS 120 CL 12.011000 C ! carbonyl C (acetic acid/methyl acetate) MASS 121 CTL1 12.011000 C ! sp3 carbon with 1 H (-CH1-) MASS 122 CTL2 12.011000 C ! carbon of methylene group (-CH2-) MASS 123 CTL3 12.011000 C ! carbon of methyl group (-CH3) MASS 124 CTL5 12.011000 C ! carbon of methyl group (-CH3) for tetramethylammonium MASS 125 CEL1 12.011000 C ! for alkene; RHC=CR MASS 126 CEL2 12.011000 C ! for alkene; H2C=CR MASS 140 NTL 14.007000 N ! ammonium nitrogen MASS 141 NH3L 14.007000 N ! nitrogen phosphatidylethanolamine MASS 160 OBL 15.999400 O ! acetic acid carboxyl oxygen (e. to protein OB) MASS 161 OCL 15.999400 O ! acetate oxygen !MASS 162 OT 15.999400 O ! TIPS3P WATER OXYGEN MASS 163 OSL 15.999400 O ! Nucleic acid phosphate ester oxygen MASS 164 O2L 15.999400 O ! Nucleic acid =O in phosphate or sulfate MASS 165 OHL 15.999400 O ! Nucleic acid phosphate hydroxyl oxygen MASS 180 PL 30.974000 P ! phosphorus MASS 185 SL 32.060000 S ! Sulfate sulfur MASS 190 CLA 35.450000 CL ! CHLORIDE Anion MASS 191 SOD 22.989770 NA ! Sodium Ion MASS 192 MG 24.305000 MG ! Magnesium Ion MASS 193 POT 39.102000 K ! Potassium Ion !MASS 199 DUM 0.000000 H ! dummy atom MASS 200 CH1E 13.0190 ! extended atom carbon w/ one hydrogen MASS 201 CH2E 14.0270 ! extended atom carbon w/ two hydrogens MASS 202 CH3E 15.0350 ! extended atom carbon w/ 3 hydrogens RESI DMPG -1.00 ! DMPG lipid dimyristoylphosphatidylglycerol ! Polar Head and glycerol backbone GROUP ! ATOM C13 CTL2 0.05 ! H13A ATOM H13A HAL2 0.09 ! | ATOM H13C HAL2 0.09 ! H13C--C13---O13B-H13B ATOM O13B OHL -0.66 ! | ATOM H13B HOL 0.43 ! | ATOM C12 CTL1 0.14 ! | ATOM H12A HAL1 0.09 ! H12A--C12---O12B-H12B ATOM O12B OHL -0.66 ! | ATOM H12B HOL 0.43 ! | GROUP ! | alpha5 ATOM C11 CTL2 -0.08 ! | ATOM H11A HAL2 0.09 ! H11A--C11---H11B ATOM H11B HAL2 0.09 ! | alpha4 ATOM P PL 1.50 ! (-) O13 O12 ATOM O13 O2L -0.78 ! \ / alpha3 ATOM O14 O2L -0.78 ! P (+) ATOM O11 OSL -0.57 ! / \ alpha2 ATOM O12 OSL -0.57 ! (-) O14 O11 ATOM C1 CTL2 -0.08 ! | alpha1 ATOM HA HAL2 0.09 ! HA---C1---HB ATOM HB HAL2 0.09 ! | theta1 GROUP ! | ATOM C2 CTL1 0.04 ! HS---C2-------------- ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.34 ! O22 O21 theta3 ATOM C21 CL 0.63 ! \\ / beta2 | ATOM O22 OBL -0.52 ! C21 | ATOM C22 CTL2 -0.08 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S | ATOM H2S HAL2 0.09 ! | | GROUP ! | beta4 | ATOM C3 CTL2 -0.05 ! | | ATOM HX HAL2 0.09 ! | HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.34 ! | O32 O31 ATOM C31 CL 0.63 ! | \\ / gamma2 ATOM O32 OBL -0.52 ! | C31 ATOM C32 CTL2 -0.08 ! | | gamma3 ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y ATOM H2Y HAL2 0.09 ! | | GROUP ! | | gamma4 ATOM C23 CTL2 -0.18 ! | | ATOM H3R HAL2 0.09 ! H3R ---C23---H3S | ATOM H3S HAL2 0.09 ! | | GROUP ! | | ATOM C24 CTL2 -0.18 ! | | ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | ATOM H4S HAL2 0.09 ! | | GROUP ! | | ATOM C25 CTL2 -0.18 ! | | ATOM H5R HAL2 0.09 ! H5R ---C25---H5S | ATOM H5S HAL2 0.09 ! | | GROUP ! | | ATOM C26 CTL2 -0.18 ! | | ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | ATOM H6S HAL2 0.09 ! | | GROUP ! | | ATOM C27 CTL2 -0.18 ! | | ATOM H7R HAL2 0.09 ! H7R ---C27---H7S | ATOM H7S HAL2 0.09 ! | | GROUP ! | | ATOM C28 CTL2 -0.18 ! | | ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | ATOM H8S HAL2 0.09 ! | | GROUP ! | | ATOM C29 CTL2 -0.18 ! | | ATOM H9R HAL2 0.09 ! H9R ---C29---H9S | ATOM H9S HAL2 0.09 ! | | GROUP ! | | ATOM C210 CTL2 -0.18 ! | | ATOM H10R HAL2 0.09 ! H10R---C210--H10S | ATOM H10S HAL2 0.09 ! | | GROUP ! | | ATOM C211 CTL2 -0.18 ! | | ATOM H11R HAL2 0.09 ! H11R---C211--H11S | ATOM H11S HAL2 0.09 ! | | GROUP ! | | ATOM C212 CTL2 -0.18 ! | | ATOM H12R HAL2 0.09 ! H12R---C212--H12S | ATOM H12S HAL2 0.09 ! | | GROUP ! | | ATOM C213 CTL2 -0.18 ! | | ATOM H13R HAL2 0.09 ! H13R---C213--H13S | ATOM H13S HAL2 0.09 ! | | GROUP ! | | ATOM C214 CTL3 -0.27 ! | | ATOM H14R HAL3 0.09 ! H14R---C214--H14S | ATOM H14S HAL3 0.09 ! | | ATOM H14T HAL3 0.09 ! H14T | GROUP ! | ATOM C33 CTL2 -0.18 ! | ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y ATOM H3Y HAL2 0.09 ! | GROUP ! | ATOM C34 CTL2 -0.18 ! | ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y ATOM H4Y HAL2 0.09 ! | GROUP ! | ATOM C35 CTL2 -0.18 ! | ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y ATOM H5Y HAL2 0.09 ! | GROUP ! | ATOM C36 CTL2 -0.18 ! | ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y ATOM H6Y HAL2 0.09 ! | GROUP ! | ATOM C37 CTL2 -0.18 ! | ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y ATOM H7Y HAL2 0.09 ! | GROUP ! | ATOM C38 CTL2 -0.18 ! | ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y ATOM H8Y HAL2 0.09 ! | GROUP ! | ATOM C39 CTL2 -0.18 ! | ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y ATOM H9Y HAL2 0.09 ! | GROUP ! | ATOM C310 CTL2 -0.18 ! | ATOM H10X HAL2 0.09 ! H10X---C310--H10Y ATOM H10Y HAL2 0.09 ! | GROUP ! | ATOM C311 CTL2 -0.18 ! | ATOM H11X HAL2 0.09 ! H11X---C311--H11Y ATOM H11Y HAL2 0.09 ! | GROUP ! | ATOM C312 CTL2 -0.18 ! | ATOM H12X HAL2 0.09 ! H12X---C312--H12Y ATOM H12Y HAL2 0.09 ! | GROUP ! | ATOM C313 CTL2 -0.18 ! | ATOM H13X HAL2 0.09 ! H13X---C313--H13Y ATOM H13Y HAL2 0.09 ! | GROUP ! | ATOM C314 CTL3 -0.27 ! | ATOM H14X HAL3 0.09 ! H14X---C314--H14Y ATOM H14Y HAL3 0.09 ! | ATOM H14Z HAL3 0.09 ! H14Z ! Polar Head BOND C13 H13C C13 H13A C13 O13B C13 C12 BOND O13B H13B BOND C12 H12A C12 O12B O12B H12B C12 C11 BOND C11 H11A C11 H11B C11 O12 BOND O12 P P O11 P O13 P O14 ! Glycerol Backbone BOND C1 HA C1 HB C1 C2 C1 O11 BOND C2 HS C2 C3 C2 O21 BOND C3 HX C3 HY C3 O31 ! Chain from C2 BOND O21 C21 BOND C21 C22 DOUBLE C21 O22 BOND C22 H2R C22 H2S C22 C23 BOND C23 H3R C23 H3S C23 C24 BOND C24 H4R C24 H4S C24 C25 BOND C25 H5R C25 H5S C25 C26 BOND C26 H6R C26 H6S C26 C27 BOND C27 H7R C27 H7S C27 C28 BOND C28 H8R C28 H8S C28 C29 BOND C29 H9R C29 H9S C29 C210 BOND C210 H10R C210 H10S C210 C211 BOND C211 H11R C211 H11S C211 C212 BOND C212 H12R C212 H12S C212 C213 BOND C213 H13R C213 H13S C213 C214 BOND C214 H14R C214 H14S C214 H14T ! Chain From C3 BOND O31 C31 BOND C31 C32 DOUBLE C31 O32 BOND C32 H2X C32 H2Y C32 C33 BOND C33 H3X C33 H3Y C33 C34 BOND C34 H4X C34 H4Y C34 C35 BOND C35 H5X C35 H5Y C35 C36 BOND C36 H6X C36 H6Y C36 C37 BOND C37 H7X C37 H7Y C37 C38 BOND C38 H8X C38 H8Y C38 C39 BOND C39 H9X C39 H9Y C39 C310 BOND C310 H10X C310 H10Y C310 C311 BOND C311 H11X C311 H11Y C311 C312 BOND C312 H12X C312 H12Y C312 C313 BOND C313 H13X C313 H13Y C313 C314 BOND C314 H14X C314 H14Y C314 H14Z IMPR C21 O21 C22 O22 C31 O31 C32 O32 PATCHING FIRS NONE LAST NONE RESI POPG -1.00 ! POPG lipid 1-palmytoil-2-oleoyl-phosphatidyl ! glycerol ! ! ! Palmytoil - CH2 ! | ! Oleyl - CH OH ! | | ! CH2 - PO4 - CH2 - CH2 - CH2 - OH ! ! Polar Head and glycerol backbone GROUP ! ATOM C13 CTL2 0.05 ! H13A ATOM H13A HAL2 0.09 ! | ATOM H13C HAL2 0.09 ! H13C--C13---O13B-H13B ATOM O13B OHL -0.66 ! | ATOM H13B HOL 0.43 ! | ATOM C12 CTL1 0.14 ! | ATOM H12A HAL1 0.09 ! H12A--C12---O12B-H12B ATOM O12B OHL -0.66 ! | ATOM H12B HOL 0.43 ! | GROUP ! | alpha5 ATOM C11 CTL2 -0.08 ! | ATOM H11A HAL2 0.09 ! H11A--C11---H11B ATOM H11B HAL2 0.09 ! | alpha4 ATOM P PL 1.50 ! (-) O13 O12 ATOM O13 O2L -0.78 ! \ / alpha3 ATOM O14 O2L -0.78 ! P (+) ATOM O11 OSL -0.57 ! / \ alpha2 ATOM O12 OSL -0.57 ! (-) O14 O11 ATOM C1 CTL2 -0.08 ! | alpha1 ATOM HA HAL2 0.09 ! HA---C1---HB ATOM HB HAL2 0.09 ! | theta1 GROUP ! | ATOM C2 CTL1 0.04 ! HS---C2-------------- ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.34 ! O22 O21 theta3 ATOM C21 CL 0.63 ! \\ / beta2 | ATOM O22 OBL -0.52 ! C21 | ATOM C22 CTL2 -0.08 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S | ATOM H2S HAL2 0.09 ! | | GROUP ! | beta4 | ATOM C3 CTL2 -0.05 ! | | ATOM HX HAL2 0.09 ! | HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.34 ! | O32 O31 ATOM C31 CL 0.63 ! | \\ / gamma2 ATOM O32 OBL -0.52 ! | C31 ATOM C32 CTL2 -0.08 ! | | gamma3 ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y ATOM H2Y HAL2 0.09 ! | | GROUP ! | | gamma4 ATOM C23 CTL2 -0.18 ! | | ATOM H3R HAL2 0.09 ! H3R ---C23---H3S | ATOM H3S HAL2 0.09 ! | | GROUP ! | | ATOM C24 CTL2 -0.18 ! | | ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | ATOM H4S HAL2 0.09 ! | | GROUP ! | | ATOM C25 CTL2 -0.18 ! | | ATOM H5R HAL2 0.09 ! H5R ---C25---H5S | ATOM H5S HAL2 0.09 ! | | GROUP ! | | ATOM C26 CTL2 -0.18 ! | | ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | ATOM H6S HAL2 0.09 ! | | GROUP ! | | ATOM C27 CTL2 -0.18 ! | | ATOM H7R HAL2 0.09 ! H7R ---C27---H7S | ATOM H7S HAL2 0.09 ! | | GROUP ! | | ATOM C28 CTL2 -0.18 ! | | ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | ATOM H8S HAL2 0.09 ! | | GROUP ! | | ATOM C29 CEL1 -0.15 ! | | ATOM H91 HEL1 0.15 ! H91 ---C29 | GROUP ! || (CIS) | ATOM C210 CEL1 -0.15 ! || | ATOM H101 HEL1 0.15 ! H101---C210 | GROUP ! | | ATOM C211 CTL2 -0.18 ! | | ATOM H11R HAL2 0.09 ! H11R---C211--H11S | ATOM H11S HAL2 0.09 ! | | GROUP ! | | ATOM C212 CTL2 -0.18 ! | | ATOM H12R HAL2 0.09 ! H12R---C212--H12S | ATOM H12S HAL2 0.09 ! | | GROUP ! | | ATOM C213 CTL2 -0.18 ! | | ATOM H13R HAL2 0.09 ! H13R---C213--H13S | ATOM H13S HAL2 0.09 ! | | GROUP ! | | ATOM C214 CTL2 -0.18 ! | | ATOM H14R HAL2 0.09 ! H14R---C214--H14S | ATOM H14S HAL2 0.09 ! | | GROUP ! | | ATOM C215 CTL2 -0.18 ! | | ATOM H15R HAL2 0.09 ! H15R---C215--H15S | ATOM H15S HAL2 0.09 ! | | GROUP ! | | ATOM C216 CTL2 -0.18 ! | | ATOM H16R HAL2 0.09 ! H16R---C216--H16S | ATOM H16S HAL2 0.09 ! | | GROUP ! | | ATOM C217 CTL2 -0.18 ! | | ATOM H17R HAL2 0.09 ! H17R---C217--H17S | ATOM H17S HAL2 0.09 ! | | GROUP ! | | ATOM C218 CTL3 -0.27 ! | | ATOM H18R HAL3 0.09 ! H18R---C218--H18S | ATOM H18S HAL3 0.09 ! | | ATOM H18T HAL3 0.09 ! H18T | GROUP ! | ATOM C33 CTL2 -0.18 ! | ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y ATOM H3Y HAL2 0.09 ! | GROUP ! | ATOM C34 CTL2 -0.18 ! | ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y ATOM H4Y HAL2 0.09 ! | GROUP ! | ATOM C35 CTL2 -0.18 ! | ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y ATOM H5Y HAL2 0.09 ! | GROUP ! | ATOM C36 CTL2 -0.18 ! | ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y ATOM H6Y HAL2 0.09 ! | GROUP ! | ATOM C37 CTL2 -0.18 ! | ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y ATOM H7Y HAL2 0.09 ! | GROUP ! | ATOM C38 CTL2 -0.18 ! | ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y ATOM H8Y HAL2 0.09 ! | GROUP ! | ATOM C39 CTL2 -0.18 ! | ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y ATOM H9Y HAL2 0.09 ! | GROUP ! | ATOM C310 CTL2 -0.18 ! | ATOM H10X HAL2 0.09 ! H10X---C310--H10Y ATOM H10Y HAL2 0.09 ! | GROUP ! | ATOM C311 CTL2 -0.18 ! | ATOM H11X HAL2 0.09 ! H11X---C311--H11Y ATOM H11Y HAL2 0.09 ! | GROUP ! | ATOM C312 CTL2 -0.18 ! | ATOM H12X HAL2 0.09 ! H12X---C312--H12Y ATOM H12Y HAL2 0.09 ! | GROUP ! | ATOM C313 CTL2 -0.18 ! | ATOM H13X HAL2 0.09 ! H13X---C313--H13Y ATOM H13Y HAL2 0.09 ! | GROUP ! | ATOM C314 CTL2 -0.18 ! | ATOM H14X HAL2 0.09 ! H14X---C314--H14Y ATOM H14Y HAL2 0.09 ! | GROUP ! | ATOM C315 CTL2 -0.18 ! | ATOM H15X HAL2 0.09 ! H15X---C315--H15Y ATOM H15Y HAL2 0.09 ! | GROUP ! | ATOM C316 CTL3 -0.27 ! | ATOM H16X HAL3 0.09 ! H16X---C316--H16Y ATOM H16Y HAL3 0.09 ! | ATOM H16Z HAL3 0.09 ! H16Z ! Polar Head BOND C13 H13C C13 H13A C13 O13B C13 C12 BOND O13B H13B BOND C12 H12A C12 O12B O12B H12B C12 C11 BOND C11 H11A C11 H11B C11 O12 BOND O12 P P O11 P O13 P O14 ! Glycerol Backbone BOND C1 HA C1 HB C1 C2 C1 O11 BOND C2 HS C2 C3 C2 O21 BOND C3 HX C3 HY C3 O31 ! Chain from C2 BOND O21 C21 BOND C21 C22 DOUBLE C21 O22 BOND C22 H2R C22 H2S C22 C23 BOND C23 H3R C23 H3S C23 C24 BOND C24 H4R C24 H4S C24 C25 BOND C25 H5R C25 H5S C25 C26 BOND C26 H6R C26 H6S C26 C27 BOND C27 H7R C27 H7S C27 C28 BOND C28 H8R C28 H8S C28 C29 BOND C29 H91 DOUBLE C29 C210 BOND C210 H101 C210 C211 BOND C211 H11R C211 H11S C211 C212 BOND C212 H12R C212 H12S C212 C213 BOND C213 H13R C213 H13S C213 C214 BOND C214 H14R C214 H14S C214 C215 BOND C215 H15R C215 H15S C215 C216 BOND C216 H16R C216 H16S C216 C217 BOND C217 H17R C217 H17S C217 C218 BOND C218 H18R C218 H18S C218 H18T ! Chain From C3 BOND O31 C31 BOND C31 C32 DOUBLE C31 O32 BOND C32 H2X C32 H2Y C32 C33 BOND C33 H3X C33 H3Y C33 C34 BOND C34 H4X C34 H4Y C34 C35 BOND C35 H5X C35 H5Y C35 C36 BOND C36 H6X C36 H6Y C36 C37 BOND C37 H7X C37 H7Y C37 C38 BOND C38 H8X C38 H8Y C38 C39 BOND C39 H9X C39 H9Y C39 C310 BOND C310 H10X C310 H10Y C310 C311 BOND C311 H11X C311 H11Y C311 C312 BOND C312 H12X C312 H12Y C312 C313 BOND C313 H13X C313 H13Y C313 C314 BOND C314 H14X C314 H14Y C314 C315 BOND C315 H15X C315 H15Y C315 C316 BOND C316 H16X C316 H16Y C316 H16Z IMPR C21 O21 C22 O22 C31 O31 C32 O32 PATCHING FIRS NONE LAST NONE RESI DMUG -1.00 ! 1,2-dimyristoyl-sn-glycero- ! 3-Phosphatidylcholine UNITED ATOMS ! ! GROUP ! ATOM C13 CTL2 0.05 ! H13A ATOM H13A HAL2 0.09 ! | ATOM H13C HAL2 0.09 ! H13C--C13---O13B-H13B ATOM O13B OHL -0.66 ! | ATOM H13B HOL 0.43 ! | ATOM C12 CTL1 0.14 ! | ATOM H12A HAL1 0.09 ! H12A--C12---O12B-H12B ATOM O12B OHL -0.66 ! | ATOM H12B HOL 0.43 ! | GROUP ! | ATOM C11 CTL2 -0.08 ! | ATOM H11A HAL2 0.09 ! H11A--C11---H11B ATOM H11B HAL2 0.09 ! | alpha4 ATOM P PL 1.50 ! (-) O3 O1 ATOM O3 O2L -0.78 ! \ / ATOM O4 O2L -0.78 ! P (+) ATOM O2 OSL -0.57 ! / \ ATOM O1 OSL -0.57 ! (-) O4 O2 ATOM C1 CTL2 -0.08 ! | alpha1 ATOM HA HAL2 0.09 ! HA---C1---HB ATOM HB HAL2 0.09 ! | theta1 GROUP ! | ATOM C2 CTL1 0.04 ! HS---C2-------------- ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.34 ! O22 O21 theta3 ATOM C21 CL 0.63 ! \\ / beta2 | ATOM O22 OBL -0.52 ! C21 | ATOM C22 CH2E 0.10 ! | beta3 | GROUP ! | beta4 | ATOM C3 CTL2 -0.05 ! | | ATOM HX HAL2 0.09 ! | HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.34 ! | O32 O31 ATOM C31 CL 0.63 ! | \\ / gamma2 ATOM O32 OBL -0.52 ! | C31 ATOM C32 CH2E 0.10 ! | | gamma3 ATOM C23 CH2E 0.00 ! CH2E | ATOM C24 CH2E 0.00 ! CH2E | ATOM C25 CH2E 0.00 ! CH2E | ATOM C26 CH2E 0.00 ! CH2E | ATOM C27 CH2E 0.00 ! CH2E | ATOM C28 CH2E 0.00 ! CH2E | ATOM C29 CH2E 0.00 ! CH2E | ATOM C210 CH2E 0.00 ! CH2E | ATOM C211 CH2E 0.00 ! CH2E | ATOM C212 CH2E 0.00 ! CH2E | ATOM C213 CH2E 0.00 ! CH2E | ATOM C214 CH3E 0.00 ! CH3E | ATOM C33 CH2E 0.00 ! CH2E ATOM C34 CH2E 0.00 ! CH2E ATOM C35 CH2E 0.00 ! CH2E ATOM C36 CH2E 0.00 ! CH2E ATOM C37 CH2E 0.00 ! CH2E ATOM C38 CH2E 0.00 ! CH2E ATOM C39 CH2E 0.00 ! CH2E ATOM C310 CH2E 0.00 ! CH2E ATOM C311 CH2E 0.00 ! CH2E ATOM C312 CH2E 0.00 ! CH2E ATOM C313 CH2E 0.00 ! CH2E ATOM C314 CH3E 0.00 ! CH3E ! Polar Head BOND C13 H13C C13 H13A C13 O13B C13 C12 BOND O13B H13B BOND C12 H12A C12 O12B O12B H12B C12 C11 BOND C11 H11A C11 H11B C11 O1 BOND P O1 P O2 P O3 P O4 BOND O2 C1 ! Glycerol Backbone BOND C1 HA C1 HB C1 C2 BOND C2 HS C2 C3 C2 O21 BOND C3 HX C3 HY C3 O31 ! Chain from C2 BOND O21 C21 BOND C21 C22 BOND C21 O22 BOND C22 C23 BOND C23 C24 BOND C24 C25 BOND C25 C26 BOND C26 C27 BOND C27 C28 BOND C28 C29 BOND C29 C210 BOND C210 C211 BOND C211 C212 BOND C212 C213 BOND C213 C214 ! Chain From C3 BOND O31 C31 BOND C31 C32 BOND C31 O32 BOND C32 C33 BOND C33 C34 BOND C34 C35 BOND C35 C36 BOND C36 C37 BOND C37 C38 BOND C38 C39 BOND C39 C310 BOND C310 C311 BOND C311 C312 BOND C312 C313 BOND C313 C314 IMPR C21 O21 C22 O22 C31 O31 C32 O32 PATCHING FIRS NONE LAST NONE RESI POUG -1.00 ! 1,2-dimyristoyl-sn-glycero- ! 3-Phosphatidylcholine UNITED ATOMS ! ! GROUP ! ATOM C13 CTL2 0.05 ! H13A ATOM H13A HAL2 0.09 ! | ATOM H13C HAL2 0.09 ! H13C--C13---O13B-H13B ATOM O13B OHL -0.66 ! | ATOM H13B HOL 0.43 ! | ATOM C12 CTL1 0.14 ! | ATOM H12A HAL1 0.09 ! H12A--C12---O12B-H12B ATOM O12B OHL -0.66 ! | ATOM H12B HOL 0.43 ! | GROUP ! | ATOM C11 CTL2 -0.08 ! | ATOM H11A HAL2 0.09 ! H11A--C11---H11B ATOM H11B HAL2 0.09 ! | alpha4 ATOM P PL 1.50 ! (-) O3 O1 ATOM O3 O2L -0.78 ! \ / ATOM O4 O2L -0.78 ! P (+) ATOM O2 OSL -0.57 ! / \ ATOM O1 OSL -0.57 ! (-) O4 O2 ATOM C1 CTL2 -0.08 ! | alpha1 ATOM HA HAL2 0.09 ! HA---C1---HB ATOM HB HAL2 0.09 ! | theta1 GROUP ! | ATOM C2 CTL1 0.04 ! HS---C2-------------- ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.34 ! O22 O21 theta3 ATOM C21 CL 0.63 ! \\ / beta2 | ATOM O22 OBL -0.52 ! C21 | ATOM C22 CH2E 0.10 ! | beta3 | GROUP ! | beta4 | ATOM C3 CTL2 -0.05 ! | | ATOM HX HAL2 0.09 ! | HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.34 ! | O32 O31 ATOM C31 CL 0.63 ! | \\ / gamma2 ATOM O32 OBL -0.52 ! | C31 ATOM C32 CH2E 0.10 ! | | gamma3 ATOM C23 CH2E 0.00 ! CH2E | ATOM C24 CH2E 0.00 ! CH2E | ATOM C25 CH2E 0.00 ! CH2E | ATOM C26 CH2E 0.00 ! CH2E | ATOM C27 CH2E 0.00 ! CH2E | ATOM C28 CH2E 0.00 ! CH2E | ATOM C29 CH1E 0.00 ! CH1E\\ | ATOM C210 CH1E 0.00 ! CH1E// (CIS) | ATOM C211 CH2E 0.00 ! CH2E | ATOM C212 CH2E 0.00 ! CH2E | ATOM C213 CH2E 0.00 ! CH2E | ATOM C214 CH2E 0.00 ! CH2E | ATOM C215 CH2E 0.00 ! CH2E | ATOM C216 CH2E 0.00 ! CH2E | ATOM C217 CH2E 0.00 ! CH2E | ATOM C218 CH3E 0.00 ! CH3E | ATOM C33 CH2E 0.00 ! CH2E ATOM C34 CH2E 0.00 ! CH2E ATOM C35 CH2E 0.00 ! CH2E ATOM C36 CH2E 0.00 ! CH2E ATOM C37 CH2E 0.00 ! CH2E ATOM C38 CH2E 0.00 ! CH2E ATOM C39 CH2E 0.00 ! CH2E ATOM C310 CH2E 0.00 ! CH2E ATOM C311 CH2E 0.00 ! CH2E ATOM C312 CH2E 0.00 ! CH2E ATOM C313 CH2E 0.00 ! CH2E ATOM C314 CH2E 0.00 ! CH2E ATOM C315 CH2E 0.00 ! CH2E ATOM C316 CH3E 0.00 ! CH3E ! Polar Head BOND C13 H13C C13 H13A C13 O13B C13 C12 BOND O13B H13B BOND C12 H12A C12 O12B O12B H12B C12 C11 BOND C11 H11A C11 H11B C11 O1 BOND P O1 P O2 P O3 P O4 BOND O2 C1 ! Glycerol Backbone BOND C1 HA C1 HB C1 C2 BOND C2 HS C2 C3 C2 O21 BOND C3 HX C3 HY C3 O31 ! Chain from C2 BOND O21 C21 BOND C21 C22 BOND C21 O22 BOND C22 C23 BOND C23 C24 BOND C24 C25 BOND C25 C26 BOND C26 C27 BOND C27 C28 BOND C28 C29 BOND C29 C210 BOND C210 C211 BOND C211 C212 BOND C212 C213 BOND C213 C214 BOND C214 C215 BOND C215 C216 BOND C216 C217 BOND C217 C218 ! Chain From C3 BOND O31 C31 BOND C31 C32 BOND C31 O32 BOND C32 C33 BOND C33 C34 BOND C34 C35 BOND C35 C36 BOND C36 C37 BOND C37 C38 BOND C38 C39 BOND C39 C310 BOND C310 C311 BOND C311 C312 BOND C312 C313 BOND C313 C314 BOND C314 C315 BOND C315 C316 IMPR C21 O21 C22 O22 C31 O31 C32 O32 PATCHING FIRS NONE LAST NONE END