* \\\\\\\ CHARMM36 All-Hydrogen Lipid Topology File /////// * All comments and questions should be submitted to the * parameter forum at the CHARMM website: www.charmm.org * 36 1 AUTOGENERATE ANGLE DIHE !updated 2016/8. see toppar_all.history. !NOTE: Reordering of atoms in the choline region of the PC lipids as !requried for the domain decomposition code in CHARMM. This will not !change the energies/forces, but PSFs generated with the previous !lipid toppar files may not work. To overcome this a toppar stream !file, toppar_all36_lipid_orig_pc_atom_order.str, has been created !which contains the original atom ordering. August 2012 ! !references ! !Jeffery B. Klauda, Richard M. Venable, J. Alfredo Freites, Joseph !W. O'Connor, Douglas J. Tobias, Carlos Mondragon-Ramirez, Igor !Vorobyov, Alexander D. MacKerell, Jr. and Richard W. Pastor "Update of !the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six !Lipid Types" J. Phys. Chem. B 2010, 114, 7830-7843 ! ! PUFA Modifications !Jeffery B. Klauda, Viviana Monje, Taehoon Kim, and Wonpil Im. "Improving !the CHARMM Force Field for Polyunsaturated Fatty Acid Chains" J. Phys. Chem. B. !2012 ASAP http://dx.doi.org/10.1021/jp304056p !Atom nomenclature is based on that of Sundaralingan, M., !Ann. N.Y. Acad. Sci. USA, 195:324-355, 1972 !see lipid_convert.tgz for information on nomenclature conversion !Renaming of atom types by Rick Venable due to switching to the !nomenclature of Sundaralingan, M., Ann. N.Y. Acad. Sci. USA, !195:324-355, 1972 ! !1) toppar_all36_lipid_oldxopc.str !2) convert_lipid_c27_c36_xopc.str ! !The above stream files have 1) the old definitions of DOPC !and POPC, which replace the new definitions when used. The second !stream file does a RENAME conversion, which allows old coord sets to !be updated to the new "all36_lipid" convention. MASS -1 HL 1.00800 H ! polar H (equivalent to protein H) MASS -1 HCL 1.00800 H ! charged H for PE (equivalent to protein HC) MASS -1 HOL 1.00800 H ! Nucleic acid phosphate hydroxyl proton MASS -1 HAL1 1.00800 H ! alphatic proton MASS -1 HAL2 1.00800 H ! alphatic proton MASS -1 HAL3 1.00800 H ! alphatic proton MASS -1 HEL1 1.00800 H ! for alkene; RHC=CR MASS -1 HEL2 1.00800 H ! for alkene; H2C=CR. Currently unused. MASS -1 HBL 1.00800 H ! POPS SER backbone H MASS -1 CL 12.01100 C ! carbonyl C (acetic acid/methyl acetate) MASS -1 CTL1 12.01100 C ! sp3 carbon with 1 H (-CH1-) MASS -1 CTL2 12.01100 C ! carbon of methylene group (-CH2-) MASS -1 CTL3 12.01100 C ! carbon of methyl group (-CH3) MASS -1 CTL5 12.01100 C ! carbon of methyl group (-CH3) for tetramethylammonium MASS -1 CEL1 12.01100 C ! for alkene; RHC=CR MASS -1 CEL2 12.01100 C ! for alkene; H2C=CR. Currently unused. MASS -1 CCL 12.01100 C ! for POPS MASS -1 NTL 14.00700 N ! ammonium nitrogen MASS -1 NH3L 14.00700 N ! nitrogen phosphatidylethanolamine MASS -1 OBL 15.99940 O ! acetic acid carboxyl oxygen (e. to protein OB) MASS -1 OCL 15.99940 O ! acetate oxygen MASS -1 OSL 15.99940 O ! ester oxygen MASS -1 O2L 15.99940 O ! Nucleic acid =O in phosphate or sulfate MASS -1 OHL 15.99940 O ! Nucleic acid phosphate hydroxyl oxygen MASS -1 OSLP 15.99940 O ! Phosphate oxygen, to avoid conflict with methylacetate type O MASS -1 PL 30.97400 P ! phosphorus MASS -1 SL 32.06000 S ! Sulfate sulfur MASS -1 CRL1 12.01100 C ! sp3 carbon with 1 H on a ring (-CH1-) for sterols MASS -1 CRL2 12.01100 C ! carbon of methylene group on a ring (-CH2-) for sterols DEFA FIRS none LAST none AUTOGENERATE ANGLES DIHEDRALS PATCH RESI LPPC 0.00 ! deoxylysophosphatidylcholine ! Polar Head and glycerol backbone GROUP ! H15B ATOM N NTL -0.60 ! | ATOM C13 CTL5 -0.35 ! H15A-C15-H15C ATOM H13A HL 0.25 ! | ATOM H13B HL 0.25 ! H13B | H14A ATOM H13C HL 0.25 ! | | | ATOM C14 CTL5 -0.35 !H13A-C13----N----C14-H14B (+) ATOM H14A HL 0.25 ! | | | ATOM H14B HL 0.25 ! H13C | H14C ATOM H14C HL 0.25 ! | ATOM C15 CTL5 -0.35 ! | ATOM H15A HL 0.25 ! | alpha6 ATOM H15B HL 0.25 ! | ATOM H15C HL 0.25 ! | ATOM C12 CTL2 -0.10 ! H12A--C12---H12B ATOM H12A HL 0.25 ! | ATOM H12B HL 0.25 ! | 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 OSLP -0.57 ! / \ alpha2 ATOM O12 OSLP -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 CTL2 -0.18 ! HR---C2----HS ATOM HS HAL2 0.09 ! | ATOM HR HAL2 0.09 ! | GROUP ! | ATOM C3 CTL2 0.08 ! HX---C3---HY ATOM HX HAL2 0.09 ! | ATOM HY HAL2 0.09 ! | gamma1 ATOM O31 OSL -0.49 ! O32 O31 ATOM C31 CL 0.90 ! \\ / gamma2 ATOM O32 OBL -0.63 ! C31 ATOM C32 CTL2 -0.22 ! | gamma3 ATOM H2X HAL2 0.09 ! H2X---C32---H2Y ATOM H2Y HAL2 0.09 ! | 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 CTL3 -0.27 ! | ATOM H12X HAL3 0.09 ! H12X---C312--H12Y ATOM H12Y HAL3 0.09 ! | ATOM H12Z HAL3 0.09 ! H12Z ! ! Polar Head BOND N C13 N C14 N C15 BOND C13 H13A C13 H13B C13 H13C BOND C14 H14A C14 H14B C14 H14C BOND C15 H15A C15 H15B C15 H15C BOND N C12 BOND C12 H12A C12 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 HR C2 C3 BOND C3 HX C3 HY C3 O31 ! Chain #3 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 H12Z IMPR C31 O31 C32 O32 !IC table from IC generated, minimized geometry IC C13 N C12 C11 1.5007 109.16 60.77 118.01 1.5532 IC C13 C12 *N C14 1.5007 109.16 118.95 109.93 1.4962 IC C13 C12 *N C15 1.5007 109.16 -118.66 109.79 1.4970 IC C12 N C13 H13A 1.5283 109.16 -176.25 113.90 1.0739 IC H13A N *C13 H13B 1.0739 113.90 -125.02 111.72 1.0902 IC H13A N *C13 H13C 1.0739 113.90 122.64 109.30 1.0955 IC C12 N C14 H14A 1.5283 109.93 -59.08 109.81 1.0869 IC H14A N *C14 H14B 1.0869 109.81 -118.79 110.87 1.0821 IC H14A N *C14 H14C 1.0869 109.81 119.79 111.30 1.0813 IC C12 N C15 H15A 1.5283 109.79 177.61 111.54 1.0806 IC H15A N *C15 H15B 1.0806 111.54 -118.99 108.75 1.0881 IC H15A N *C15 H15C 1.0806 111.54 122.56 111.42 1.0805 IC C13 N C12 C11 1.5007 109.16 60.77 118.01 1.5532 IC C11 N *C12 H12A 1.5532 118.01 -118.57 109.22 1.0958 IC H12A N *C12 H12B 1.0958 109.22 -116.61 110.32 1.0792 IC N C12 C11 O12 1.5283 118.01 -64.38 111.82 1.4242 IC O12 C12 *C11 H11A 1.4242 111.82 -122.02 109.25 1.1168 IC H11A C12 *C11 H11B 1.1168 109.25 -116.56 110.01 1.1107 IC C12 C11 O12 P 1.5532 111.82 -63.93 119.44 1.5956 IC C11 O12 P O11 1.4242 119.44 -108.05 103.40 1.5764 IC O11 O12 *P O13 1.5764 103.40 -117.37 105.77 1.4773 IC O11 O12 *P O14 1.5764 103.40 117.10 108.18 1.4806 IC O12 P O11 C1 1.5956 103.40 -60.59 122.33 1.4218 IC P O11 C1 C2 1.5764 122.33 128.18 108.48 1.5345 IC C2 O11 *C1 HA 1.5345 108.48 -121.51 113.56 1.1178 IC HA O11 *C1 HB 1.1178 113.56 -119.54 108.81 1.1133 IC O11 C1 C2 C3 1.4218 108.48 -69.15 113.12 1.5322 IC C3 C1 *C2 HS 1.5322 113.12 -121.29 109.24 1.1115 IC HS C1 *C2 HR 1.1115 109.24 -117.52 108.27 1.1121 IC C1 C2 C3 O31 1.5345 113.12 -65.92 107.84 1.4362 IC O31 C2 *C3 HX 1.4362 107.84 -120.29 109.69 1.1138 IC HX C2 *C3 HY 1.1138 109.69 -118.31 108.07 1.1170 IC C2 C3 O31 C31 1.5322 107.84 166.14 114.22 1.3189 IC C3 O31 C31 C32 1.4362 114.22 -174.70 108.67 1.5288 IC C32 O31 *C31 O32 1.5288 108.67 -179.80 126.24 1.2203 IC O31 C31 C32 C33 1.3189 108.67 -167.94 112.47 1.5443 IC C33 C31 *C32 H2X 1.5443 112.47 -121.71 107.41 1.1092 IC H2X C31 *C32 H2Y 1.1092 107.41 -116.85 107.91 1.1098 IC C31 C32 C33 C34 1.5288 112.47 179.46 112.33 1.5340 IC C34 C32 *C33 H3X 1.5340 112.33 -120.43 109.16 1.1152 IC H3X C32 *C33 H3Y 1.1152 109.16 -117.67 110.02 1.1133 IC C32 C33 C34 C35 1.5443 112.33 -176.69 112.31 1.5344 IC C35 C33 *C34 H4X 1.5344 112.31 -122.05 109.68 1.1126 IC H4X C33 *C34 H4Y 1.1126 109.68 -117.48 108.87 1.1140 IC C33 C34 C35 C36 1.5340 112.31 175.27 112.83 1.5344 IC C36 C34 *C35 H5X 1.5344 112.83 -120.53 108.69 1.1140 IC H5X C34 *C35 H5Y 1.1140 108.69 -117.22 109.46 1.1123 IC C34 C35 C36 C37 1.5344 112.83 -177.21 112.46 1.5347 IC C37 C35 *C36 H6X 1.5347 112.46 -121.92 109.58 1.1126 IC H6X C35 *C36 H6Y 1.1126 109.58 -117.43 108.81 1.1138 IC C35 C36 C37 C38 1.5344 112.46 176.32 112.59 1.5343 IC C38 C36 *C37 H7X 1.5343 112.59 -120.81 108.90 1.1137 IC H7X C36 *C37 H7Y 1.1137 108.90 -117.41 109.31 1.1128 IC C36 C37 C38 C39 1.5347 112.59 -178.70 112.72 1.5347 IC C39 C37 *C38 H8X 1.5347 112.72 -121.68 109.25 1.1130 IC H8X C37 *C38 H8Y 1.1130 109.25 -117.35 108.93 1.1136 IC C37 C38 C39 C310 1.5343 112.72 179.00 112.44 1.5346 IC C310 C38 *C39 H9X 1.5346 112.44 -121.08 109.08 1.1133 IC H9X C38 *C39 H9Y 1.1133 109.08 -117.47 109.24 1.1129 IC C38 C39 C310 C311 1.5347 112.44 -179.02 112.83 1.5338 IC C311 C39 *C310 H10X 1.5338 112.83 -121.47 109.09 1.1131 IC H10X C39 *C310 H10Y 1.1131 109.09 -117.30 109.04 1.1134 IC C39 C310 C311 C312 1.5346 112.83 -179.46 113.19 1.5308 IC C312 C310 *C311 H11X 1.5308 113.19 -121.59 108.75 1.1142 IC H11X C310 *C311 H11Y 1.1142 108.75 -116.77 108.84 1.1140 IC C310 C311 C312 H12X 1.5338 113.19 60.40 110.44 1.1113 IC H12X C311 *C312 H12Y 1.1113 110.44 -119.80 110.43 1.1114 IC H12X C311 *C312 H12Z 1.1113 110.44 120.09 110.66 1.1113 RESI DLPC 0.00 ! 2,3 dilauroyl-D-glycero-1-Phosphatidylcholine ! ! R1 - CH2 ! | (angles and atom names from Sundaralingam) ! R2 - CH ! | ! CH2 - PO4 - CH2 - CH2 - N(CH3)3 ! ! Polar Head and glycerol backbone GROUP ! H15B ATOM N NTL -0.60 ! | ATOM C13 CTL5 -0.35 ! H15A-C15-H15C ATOM H13A HL 0.25 ! | ATOM H13B HL 0.25 ! H13B | H14A ATOM H13C HL 0.25 ! | | | ATOM C14 CTL5 -0.35 !H13A-C13----N----C14-H14B (+) ATOM H14A HL 0.25 ! | | | ATOM H14B HL 0.25 ! H13C | H14C ATOM H14C HL 0.25 ! | ATOM C15 CTL5 -0.35 ! | ATOM H15A HL 0.25 ! | alpha6 ATOM H15B HL 0.25 ! | ATOM H15C HL 0.25 ! | ATOM C12 CTL2 -0.10 ! H12A--C12---H12B ATOM H12A HL 0.25 ! | ATOM H12B HL 0.25 ! | 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 OSLP -0.57 ! / \ alpha2 ATOM O12 OSLP -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 0.17 ! HS---C2- - - - - - - ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S ATOM H2S HAL2 0.09 ! | | GROUP ! beta4 ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! C31 ATOM C32 CTL2 -0.22 ! | | 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 CTL3 -0.27 ! | ATOM H12R HAL3 0.09 ! H12R---C212--H12S | ATOM H12S HAL3 0.09 ! | ATOM H12T HAL3 0.09 ! H12T | 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 CTL3 -0.27 ! | ATOM H12X HAL3 0.09 ! H12X---C312--H12Y ATOM H12Y HAL3 0.09 ! | ATOM H12Z HAL3 0.09 ! H12Z ! Polar Head BOND N C13 N C14 N C15 BOND C13 H13A C13 H13B C13 H13C BOND C14 H14A C14 H14B C14 H14C BOND C15 H15A C15 H15B C15 H15C BOND N C12 BOND C12 H12A C12 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 #2 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 H12T ! Chain #3 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 H12Z IMPR C21 O21 C22 O22 C31 O31 C32 O32 !IC table from IC generate, minimized geometry IC C13 N C12 C11 1.4966 111.24 166.28 118.98 1.5540 IC C13 C12 *N C14 1.4966 111.24 -121.31 109.70 1.5014 IC C13 C12 *N C15 1.4966 111.24 120.39 109.59 1.5032 IC C12 N C13 H13A 1.5282 111.24 -61.73 111.02 1.0824 IC H13A N *C13 H13B 1.0824 111.02 -119.31 110.03 1.0843 IC H13A N *C13 H13C 1.0824 111.02 121.33 110.99 1.0825 IC C12 N C14 H14A 1.5282 109.70 -175.08 112.24 1.0791 IC H14A N *C14 H14B 1.0791 112.24 -124.93 112.61 1.0781 IC H14A N *C14 H14C 1.0791 112.24 117.38 109.50 1.0986 IC C12 N C15 H15A 1.5282 109.59 -61.54 112.73 1.0781 IC H15A N *C15 H15B 1.0781 112.73 -124.99 112.40 1.0795 IC H15A N *C15 H15C 1.0781 112.73 117.76 109.79 1.0975 IC C11 N *C12 H12A 1.5540 118.98 -122.28 108.97 1.0812 IC H12A N *C12 H12B 1.0812 108.97 -117.10 108.29 1.0835 IC N C12 C11 O12 1.5282 118.98 60.04 111.29 1.4211 IC O12 C12 *C11 H11A 1.4211 111.29 -126.93 110.16 1.1157 IC H11A C12 *C11 H11B 1.1157 110.16 -114.93 108.04 1.1136 IC C12 C11 O12 P 1.5540 111.29 -112.41 123.03 1.5867 IC C11 O12 P O11 1.4211 123.03 -112.11 102.86 1.5750 IC O11 O12 *P O13 1.5750 102.86 -117.06 105.38 1.4772 IC O11 O12 *P O14 1.5750 102.86 117.53 108.43 1.4796 IC O12 P O11 C1 1.5867 102.86 -56.61 121.12 1.4309 IC P O11 C1 C2 1.5750 121.12 -83.15 112.71 1.5564 IC C2 O11 *C1 HA 1.5564 112.71 -117.95 107.87 1.1127 IC HA O11 *C1 HB 1.1127 107.87 -117.85 112.30 1.1145 IC O11 C1 C2 C3 1.4309 112.71 -172.05 111.41 1.5541 IC C3 C1 *C2 O21 1.5541 111.41 122.05 108.04 1.4389 IC C3 C1 *C2 HS 1.5541 111.41 -118.42 106.92 1.1167 IC C1 C2 O21 C21 1.5564 108.04 158.54 115.01 1.3183 IC C2 O21 C21 C22 1.4389 115.01 -173.62 109.25 1.5301 IC C22 O21 *C21 O22 1.5301 109.25 -179.40 126.05 1.2181 IC O21 C21 C22 C23 1.3183 109.25 -117.90 111.70 1.5446 IC C23 C21 *C22 H2R 1.5446 111.70 -120.98 107.48 1.1089 IC H2R C21 *C22 H2S 1.1089 107.48 -117.26 108.89 1.1098 IC C1 C2 C3 O31 1.5564 111.41 -53.99 110.37 1.4448 IC O31 C2 *C3 HX 1.4448 110.37 -121.24 109.56 1.1120 IC HX C2 *C3 HY 1.1120 109.56 -116.88 106.08 1.1171 IC C2 C3 O31 C31 1.5541 110.37 157.10 114.49 1.3276 IC C3 O31 C31 C32 1.4448 114.49 -179.05 109.34 1.5276 IC C32 O31 *C31 O32 1.5276 109.34 178.85 125.77 1.2163 IC O31 C31 C32 C33 1.3276 109.34 -71.25 112.33 1.5453 IC C33 C31 *C32 H2X 1.5453 112.33 -121.91 107.83 1.1087 IC H2X C31 *C32 H2Y 1.1087 107.83 -117.09 107.48 1.1098 IC C21 C22 C23 C24 1.5301 111.70 174.22 112.39 1.5364 IC C24 C22 *C23 H3R 1.5364 112.39 -120.52 108.74 1.1143 IC H3R C22 *C23 H3S 1.1143 108.74 -117.72 109.66 1.1144 IC C22 C23 C24 C25 1.5446 112.39 176.17 113.71 1.5389 IC C25 C23 *C24 H4R 1.5389 113.71 -121.29 108.85 1.1139 IC H4R C23 *C24 H4S 1.1139 108.85 -117.02 108.83 1.1137 IC C23 C24 C25 C26 1.5364 113.71 58.19 113.57 1.5361 IC C26 C24 *C25 H5R 1.5361 113.57 -121.29 108.91 1.1134 IC H5R C24 *C25 H5S 1.1134 108.91 -117.11 108.87 1.1132 IC C24 C25 C26 C27 1.5389 113.57 178.62 113.16 1.5366 IC C27 C25 *C26 H6R 1.5366 113.16 -122.19 109.43 1.1127 IC H6R C25 *C26 H6S 1.1127 109.43 -117.10 108.68 1.1096 IC C25 C26 C27 C28 1.5361 113.16 174.50 113.47 1.5400 IC C28 C26 *C27 H7R 1.5400 113.47 -122.95 110.10 1.1120 IC H7R C26 *C27 H7S 1.1120 110.10 -116.75 107.49 1.1142 IC C26 C27 C28 C29 1.5366 113.47 -95.83 114.71 1.5424 IC C29 C27 *C28 H8R 1.5424 114.71 -118.57 107.61 1.1152 IC H8R C27 *C28 H8S 1.1152 107.61 -116.24 109.93 1.1111 IC C27 C28 C29 C210 1.5400 114.71 63.13 115.93 1.5407 IC C210 C28 *C29 H9R 1.5407 115.93 -121.53 108.05 1.1138 IC H9R C28 *C29 H9S 1.1138 108.05 -115.66 108.55 1.1127 IC C28 C29 C210 C211 1.5424 115.93 62.76 115.20 1.5388 IC C211 C29 *C21 H10R 6.0255 16.54 100.54 10.30 5.9276 IC H10R C29 *C21 H10S 5.9276 10.30 -42.25 16.19 7.2059 IC C29 C210 C211 C212 1.5407 115.20 64.60 114.34 1.5319 IC C212 C210 *C21 H11R 7.2454 20.82 -38.90 18.34 5.6305 IC H11R C210 *C21 H11S 5.6305 18.34 64.37 16.79 5.3167 IC C210 C211 C212 H12R 1.5388 114.34 -64.54 110.77 1.1107 IC H12R C211 *C21 H12S 7.9945 7.88 89.82 10.46 7.8159 IC H12R C211 *C21 H12T 7.9945 7.88 40.24 16.78 7.0865 IC C31 C32 C33 C34 1.5276 112.33 -71.63 112.59 1.5348 IC C34 C32 *C33 H3X 1.5348 112.59 -119.64 108.68 1.1142 IC H3X C32 *C33 H3Y 1.1142 108.68 -117.31 110.23 1.1138 IC C32 C33 C34 C35 1.5453 112.59 178.52 112.65 1.5353 IC C35 C33 *C34 H4X 1.5353 112.65 -120.91 109.18 1.1129 IC H4X C33 *C34 H4Y 1.1129 109.18 -117.55 109.26 1.1133 IC C33 C34 C35 C36 1.5348 112.65 173.82 114.44 1.5403 IC C36 C34 *C35 H5X 1.5403 114.44 -121.24 108.76 1.1138 IC H5X C34 *C35 H5Y 1.1138 108.76 -116.91 108.64 1.1138 IC C34 C35 C36 C37 1.5353 114.44 58.04 114.79 1.5396 IC C37 C35 *C36 H6X 1.5396 114.79 -123.72 109.93 1.1120 IC H6X C35 *C36 H6Y 1.1120 109.93 -116.21 107.23 1.1147 IC C35 C36 C37 C38 1.5403 114.79 -96.72 113.37 1.5384 IC C38 C36 *C37 H7X 1.5384 113.37 124.26 109.66 1.1114 IC H7X C36 *C37 H7Y 1.1114 109.66 116.90 108.33 1.1150 IC C36 C37 C38 C39 1.5396 113.37 -176.98 113.66 1.5393 IC C39 C37 *C38 H8X 1.5393 113.66 -123.13 110.21 1.1107 IC H8X C37 *C38 H8Y 1.1107 110.21 -116.72 108.12 1.1141 IC C37 C38 C39 C310 1.5384 113.66 -67.32 114.98 1.5412 IC C310 C38 *C39 H9X 1.5412 114.98 121.99 108.65 1.1131 IC H9X C38 *C39 H9Y 1.1131 108.65 116.07 108.54 1.1129 IC C38 C39 C310 C311 1.5393 114.98 -59.10 115.15 1.5391 IC C311 C39 *C31 H10X 4.3520 21.08 -62.16 20.70 5.5478 IC H10X C39 *C31 H10Y 5.5478 20.70 44.35 19.66 6.4331 IC C39 C310 C311 C312 1.5412 115.15 -56.76 114.89 1.5327 IC C312 C310 *C31 H11X 4.8312 27.76 25.46 5.09 3.4146 IC H11X C310 *C31 H11Y 3.4146 5.09 -91.07 21.38 4.4060 IC C310 C311 C312 H12X 1.5391 114.89 -57.58 110.52 1.1109 IC H12X C311 *C31 H12Y 5.8485 18.17 43.95 25.29 5.0871 IC H12X C311 *C31 H12Z 5.8485 18.17 0.07 29.12 4.3175 RESI DLPE 0.00 ! 2,3 dilauroyl-D-glycero-1-Phosphatidylethanolamine ! ! R1 - CH2 ! | (angles and atom names from Sundaralingam) ! R2 - CH ! | ! CH2 - PO4 - CH2 - CH2 - NH3 ! ! Polar Head and glycerol backbone GROUP ! ATOM N NH3L -0.30 ! HN2 ATOM HN1 HCL 0.33 ! | ATOM HN2 HCL 0.33 ! (+) HN1---N---HN3 ATOM HN3 HCL 0.33 ! | ATOM C12 CTL2 0.13 ! | ATOM H12A HAL2 0.09 ! H12A--C12---H12B ATOM H12B HAL2 0.09 ! | 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 OSLP -0.57 ! / \ alpha2 ATOM O12 OSLP -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 0.17 ! HS---C2- - - - - - - ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S ATOM H2S HAL2 0.09 ! | | GROUP ! beta4 ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! C31 ATOM C32 CTL2 -0.22 ! | | 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 CTL3 -0.27 ! | ATOM H12R HAL3 0.09 ! H12R---C212--H12S | ATOM H12S HAL3 0.09 ! | ATOM H12T HAL3 0.09 ! H12T | 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 CTL3 -0.27 ! | ATOM H12X HAL3 0.09 ! H12X---C312--H12Y ATOM H12Y HAL3 0.09 ! | ATOM H12Z HAL3 0.09 ! H12Z ! Polar Head BOND N HN1 N HN2 N HN3 N C12 BOND C12 H12A C12 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 #2 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 H12T ! Chain #3 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 H12Z IMPR C21 O21 C22 O22 C31 O31 C32 O32 !IC table from IC generate, minimized geometry IC N C12 C11 O12 1.5081 111.59 -73.10 113.26 1.4276 IC C11 N *C12 H12A 1.5457 111.59 -120.62 107.97 1.1100 IC HN1 C12 *N HN2 1.0538 110.27 -125.06 113.96 1.0325 IC HN1 C12 *N HN3 1.0538 110.27 115.83 105.31 1.0629 IC HN1 N C12 C11 1.0538 110.27 -58.43 111.59 1.5457 IC H12A N *C12 H12B 1.1100 107.97 -118.48 107.57 1.1089 IC O12 C12 *C11 H11A 1.4276 113.26 -118.43 107.57 1.1140 IC H11A C12 *C11 H11B 1.1140 107.57 -115.51 110.35 1.1121 IC C12 C11 O12 P 1.5457 113.26 73.21 123.11 1.5821 IC C11 O12 P O11 1.4276 123.11 34.25 100.92 1.5725 IC O11 O12 *P O13 1.5725 100.92 118.29 112.02 1.4695 IC O11 O12 *P O14 1.5725 100.92 -108.59 105.98 1.4820 IC O12 P O11 C1 1.5821 100.92 93.08 123.05 1.4250 IC P O11 C1 C2 1.5725 123.05 -158.55 108.93 1.5522 IC C2 O11 *C1 HA 1.5522 108.93 -118.72 109.36 1.1135 IC HA O11 *C1 HB 1.1135 109.36 -119.33 112.35 1.1156 IC O11 C1 C2 C3 1.4250 108.93 -50.37 110.31 1.5644 IC C3 C1 *C2 O21 1.5644 110.31 122.15 109.56 1.4463 !defines S chirality IC C3 C1 *C2 HS 1.5644 110.31 -116.40 109.18 1.1165 !defines S chirality IC C1 C2 O21 C21 1.5522 109.56 79.76 113.36 1.3301 IC C2 O21 C21 C22 1.4463 113.36 -171.78 109.82 1.5286 IC C22 O21 *C21 O22 1.5286 109.82 179.59 125.69 1.2157 IC O21 C21 C22 C23 1.3301 109.82 -96.56 112.64 1.5461 IC C23 C21 *C22 H2R 1.5461 112.64 -119.55 106.22 1.1113 IC H2R C21 *C22 H2S 1.1113 106.22 -116.80 109.41 1.1071 IC C1 C2 C3 O31 1.5522 110.31 153.88 112.56 1.4435 IC O31 C2 *C3 HX 1.4435 112.56 -125.97 110.32 1.1120 IC HX C2 *C3 HY 1.1120 110.32 -114.28 106.98 1.1128 IC C2 C3 O31 C31 1.5644 112.56 -90.79 115.60 1.3262 IC C3 O31 C31 C32 1.4435 115.60 169.19 109.07 1.5269 IC C32 O31 *C31 O32 1.5269 109.07 -178.13 126.32 1.2224 IC O31 C31 C32 C33 1.3262 109.07 105.25 113.97 1.5441 IC C33 C31 *C32 H2X 1.5441 113.97 -122.05 108.45 1.1103 IC H2X C31 *C32 H2Y 1.1103 108.45 -116.70 107.29 1.1094 IC C21 C22 C23 C24 1.5286 112.64 72.21 112.51 1.5338 IC C24 C22 *C23 H3R 1.5338 112.51 -123.50 110.52 1.1136 IC H3R C22 *C23 H3S 1.1136 110.52 -117.13 108.24 1.1150 IC C22 C23 C24 C25 1.5461 112.51 173.89 113.24 1.5353 IC C25 C23 *C24 H4R 1.5353 113.24 -120.86 108.78 1.1132 IC H4R C23 *C24 H4S 1.1132 108.78 -117.56 109.21 1.1134 IC C23 C24 C25 C26 1.5338 113.24 -179.11 112.15 1.5349 IC C26 C24 *C25 H5R 1.5349 112.15 -121.41 109.36 1.1133 IC H5R C24 *C25 H5S 1.1133 109.36 -117.59 109.16 1.1133 IC C24 C25 C26 C27 1.5353 112.15 177.84 113.48 1.5342 IC C27 C25 *C26 H6R 1.5342 113.48 -121.24 108.98 1.1132 IC H6R C25 *C26 H6S 1.1132 108.98 -117.52 109.02 1.1130 IC C25 C26 C27 C28 1.5349 113.48 -179.41 112.03 1.5353 IC C28 C26 *C27 H7R 1.5353 112.03 -121.20 109.25 1.1132 IC H7R C26 *C27 H7S 1.1132 109.25 -117.63 109.28 1.1130 IC C26 C27 C28 C29 1.5342 112.03 -179.77 113.13 1.5342 IC C29 C27 *C28 H8R 1.5342 113.13 -121.43 109.07 1.1131 IC H8R C27 *C28 H8S 1.1131 109.07 -117.27 109.04 1.1132 IC C27 C28 C29 C210 1.5353 113.13 -179.80 112.43 1.5353 IC C210 C28 *C29 H9R 1.5353 112.43 -121.20 109.12 1.1132 IC H9R C28 *C29 H9S 1.1132 109.12 -117.50 109.24 1.1131 IC C28 C29 C210 C211 1.5342 112.43 -179.68 112.77 1.5338 IC C211 C29 *C210 H10R 1.5338 112.77 -121.35 109.16 1.1131 IC H10R C29 *C210 H10S 1.1131 109.16 -117.35 109.14 1.1132 IC C29 C210 C211 C212 1.5353 112.77 -179.85 113.38 1.5309 IC C212 C210 *C211 H11R 1.5309 113.38 -121.68 108.78 1.1141 IC H11R C210 *C211 H11S 1.1141 108.78 -116.64 108.78 1.1140 IC C210 C211 C212 H12R 1.5338 113.38 60.06 110.50 1.1112 IC H12R C211 *C212 H12S 1.1112 110.50 -119.88 110.53 1.1113 IC H12R C211 *C212 H12T 1.1112 110.50 120.06 110.61 1.1113 IC C31 C32 C33 C34 1.5269 113.97 -176.87 110.60 1.5345 IC C34 C32 *C33 H3X 1.5345 110.60 -121.15 110.42 1.1131 IC H3X C32 *C33 H3Y 1.1131 110.42 -119.02 109.90 1.1145 IC C32 C33 C34 C35 1.5441 110.60 178.15 113.68 1.5334 IC C35 C33 *C34 H4X 1.5334 113.68 -121.01 108.74 1.1141 IC H4X C33 *C34 H4Y 1.1141 108.74 -116.97 109.36 1.1132 IC C33 C34 C35 C36 1.5345 113.68 -177.06 111.90 1.5350 IC C36 C34 *C35 H5X 1.5350 111.90 -121.43 109.53 1.1127 IC H5X C34 *C35 H5Y 1.1127 109.53 -117.89 109.27 1.1134 IC C34 C35 C36 C37 1.5334 111.90 179.23 112.99 1.5340 IC C37 C35 *C36 H6X 1.5340 112.99 -121.08 108.94 1.1138 IC H6X C35 *C36 H6Y 1.1138 108.94 -117.23 109.34 1.1132 IC C35 C36 C37 C38 1.5350 112.99 -177.88 112.25 1.5344 IC C38 C36 *C37 H7X 1.5344 112.25 -121.43 109.33 1.1129 IC H7X C36 *C37 H7Y 1.1129 109.33 -117.59 109.16 1.1132 IC C36 C37 C38 C39 1.5340 112.25 179.64 112.89 1.5342 IC C39 C37 *C38 H8X 1.5342 112.89 -121.23 109.02 1.1134 IC H8X C37 *C38 H8Y 1.1134 109.02 -117.22 109.17 1.1131 IC C37 C38 C39 C310 1.5344 112.89 -179.25 112.43 1.5347 IC C310 C38 *C39 H9X 1.5347 112.43 -121.34 109.21 1.1130 IC H9X C38 *C39 H9Y 1.1130 109.21 -117.49 109.18 1.1132 IC C38 C39 C310 C311 1.5342 112.43 -179.94 112.73 1.5336 IC C311 C39 *C310 H10X 1.5336 112.73 -121.36 109.09 1.1132 IC H10X C39 *C310 H10Y 1.1132 109.09 -117.30 109.12 1.1130 IC C39 C310 C311 C312 1.5347 112.73 -179.76 113.35 1.5310 IC C312 C310 *C311 H11X 1.5310 113.35 -121.66 108.73 1.1141 IC H11X C310 *C311 H11Y 1.1141 108.73 -116.65 108.75 1.1141 IC C310 C311 C312 H12X 1.5336 113.35 60.17 110.49 1.1114 IC H12X C311 *C312 H12Y 1.1114 110.49 -119.95 110.51 1.1114 IC H12X C311 *C312 H12Z 1.1114 110.49 120.02 110.54 1.1114 RESI DLPS -1.00 ! 2,3 dilauroyl-D-glycero-1-Phosphatidylserine ! ! R1 - CH2 ! | (-) ! R2 - CH CO2 ! | (-) | (+) ! CH2 - PO4 - CH2 - CH - NH3 ! ! Polar Head and glycerol backbone GROUP ! ATOM N NH3L -0.30 ! HN2 ATOM HN1 HCL 0.33 ! | ATOM HN2 HCL 0.33 ! | ATOM HN3 HCL 0.33 ! | ATOM C12 CTL1 0.21 ! (+) HN1---N---HN3 ATOM H12A HBL 0.10 ! | GROUP ! | O13A (-) ATOM C13 CCL 0.34 ! | || ATOM O13A OCL -0.67 ! H12A--C12----C13---O13B ATOM O13B OCL -0.67 ! | 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 O12 OSLP -0.57 ! / \ alpha2 ATOM O11 OSLP -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 0.17 ! HS---C2-------------- ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 | ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S | ATOM H2S HAL2 0.09 ! | | GROUP ! | beta4 | ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! | HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! | O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! | C31 ATOM C32 CTL2 -0.22 ! | | 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 CTL3 -0.27 ! | ATOM H12R HAL3 0.09 ! H12R---C212--H12S | ATOM H12S HAL3 0.09 ! | ATOM H12T HAL3 0.09 ! H12T | 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 CTL3 -0.27 ! | ATOM H12X HAL3 0.09 ! H12X---C312--H12Y ATOM H12Y HAL3 0.09 ! | ATOM H12Z HAL3 0.09 ! H12Z ! Polar Head BOND N HN1 N HN2 N HN3 N C12 BOND O13B C13 C13 C12 DOUBLE C13 O13A BOND C12 H12A C12 C11 C1 O11 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 BOND C2 HS C2 C3 C2 O21 BOND C3 HX C3 HY C3 O31 ! Chain #2 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 H12T ! Chain #3 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 H12Z IMPR C21 O21 C22 O22 C31 O31 C32 O32 C13 C12 O13B O13A !IC table from IC generate, minimized geometry IC N C12 C11 O12 1.4891 109.93 64.23 111.52 1.4345 IC N C12 C13 O13B 1.4891 108.78 -175.98 117.97 1.2539 IC HN1 C12 *N HN2 1.0594 109.33 118.39 102.42 1.0478 IC HN1 C12 *N HN3 1.0594 109.33 -123.51 111.37 1.0290 IC HN1 N C12 C11 1.0594 109.33 -16.80 109.93 1.5580 IC C11 N *C12 C13 1.5580 109.93 -121.84 108.78 1.5424 IC C13 N *C12 H12A 1.5424 108.78 -117.79 109.18 1.0794 IC O13B C12 *C13 O13A 1.2539 117.97 178.90 118.13 1.2655 IC O12 C12 *C11 H11A 1.4345 111.52 -126.26 110.05 1.1169 IC H11A C12 *C11 H11B 1.1169 110.05 -115.34 107.30 1.1148 IC C12 C11 O12 P 1.5580 111.52 -99.98 122.21 1.5848 IC C11 O12 P O11 1.4345 122.21 -55.63 102.29 1.5789 IC O11 O12 *P O13 1.5789 102.29 -117.49 109.44 1.4730 IC O11 O12 *P O14 1.5789 102.29 114.26 105.55 1.4828 IC O12 P O11 C1 1.5848 102.29 -57.27 120.48 1.4322 IC P O11 C1 C2 1.5789 120.48 -87.79 112.61 1.5559 IC C2 O11 *C1 HA 1.5559 112.61 -118.54 108.31 1.1125 IC HA O11 *C1 HB 1.1125 108.31 -117.75 112.02 1.1146 IC O11 C1 C2 C3 1.4322 112.61 -179.46 111.68 1.5589 IC C3 C1 *C2 O21 1.5589 111.68 122.72 107.77 1.4403 IC C3 C1 *C2 HS 1.5589 111.68 -118.15 106.82 1.1170 IC C1 C2 O21 C21 1.5559 107.77 162.21 115.61 1.3150 IC C2 O21 C21 C22 1.4403 115.61 -174.15 108.52 1.5308 IC C22 O21 *C21 O22 1.5308 108.52 -178.93 126.48 1.2177 IC O21 C21 C22 C23 1.3150 108.52 -161.76 112.30 1.5451 IC C23 C21 *C22 H2R 1.5451 112.30 -121.50 107.45 1.1092 IC H2R C21 *C22 H2S 1.1092 107.45 -116.98 108.10 1.1093 IC C1 C2 C3 O31 1.5559 111.68 -52.51 110.63 1.4450 IC O31 C2 *C3 HX 1.4450 110.63 -119.21 108.84 1.1107 IC HX C2 *C3 HY 1.1107 108.84 -115.84 107.52 1.1153 IC C2 C3 O31 C31 1.5589 110.63 112.86 117.20 1.3272 IC C3 O31 C31 C32 1.4450 117.20 -168.35 109.07 1.5279 IC C32 O31 *C31 O32 1.5279 109.07 177.73 126.07 1.2164 IC O31 C31 C32 C33 1.3272 109.07 -74.25 112.64 1.5444 IC C33 C31 *C32 H2X 1.5444 112.64 -122.66 108.07 1.1084 IC H2X C31 *C32 H2Y 1.1084 108.07 -116.55 107.15 1.1113 IC C21 C22 C23 C24 1.5308 112.30 177.91 112.32 1.5359 IC C24 C22 *C23 H3R 1.5359 112.32 -121.07 108.67 1.1133 IC H3R C22 *C23 H3S 1.1133 108.67 -117.41 109.71 1.1143 IC C22 C23 C24 C25 1.5451 112.32 179.66 113.72 1.5385 IC C25 C23 *C24 H4R 1.5385 113.72 -121.18 108.53 1.1139 IC H4R C23 *C24 H4S 1.1139 108.53 -116.88 109.06 1.1131 IC C23 C24 C25 C26 1.5359 113.72 62.22 113.52 1.5367 IC C26 C24 *C25 H5R 1.5367 113.52 -121.83 109.08 1.1132 IC H5R C24 *C25 H5S 1.1132 109.08 -117.13 108.61 1.1135 IC C24 C25 C26 C27 1.5385 113.52 176.56 112.95 1.5368 IC C27 C25 *C26 H6R 1.5368 112.95 -121.36 109.02 1.1128 IC H6R C25 *C26 H6S 1.1128 109.02 -117.16 108.98 1.1100 IC C25 C26 C27 C28 1.5367 112.95 -179.20 113.93 1.5399 IC C28 C26 *C27 H7R 1.5399 113.93 -123.64 110.16 1.1113 IC H7R C26 *C27 H7S 1.1113 110.16 -116.59 107.25 1.1144 IC C26 C27 C28 C29 1.5368 113.93 -93.70 114.93 1.5420 IC C29 C27 *C28 H8R 1.5420 114.93 -118.47 107.45 1.1152 IC H8R C27 *C28 H8S 1.1152 107.45 -115.96 109.97 1.1105 IC C27 C28 C29 C210 1.5399 114.93 66.39 115.90 1.5399 IC C210 C28 *C29 H9R 1.5399 115.90 -122.16 108.40 1.1133 IC H9R C28 *C29 H9S 1.1133 108.40 -115.77 108.31 1.1129 IC C28 C29 C210 C211 1.5420 115.90 58.41 115.07 1.5388 IC C211 C29 *C21 H10R 6.3253 16.96 95.07 9.47 6.0286 IC H10R C29 *C21 H10S 6.0286 9.47 -36.77 15.90 7.3839 IC C29 C210 C211 C212 1.5399 115.07 62.51 114.55 1.5323 IC C212 C210 *C21 H11R 7.6123 19.62 -35.47 18.04 5.8989 IC H11R C210 *C21 H11S 5.8989 18.04 60.92 17.08 5.6654 IC C210 C211 C212 H12R 1.5388 114.55 -63.16 110.67 1.1109 IC H12R C211 *C21 H12S 8.3272 6.96 47.64 15.22 7.5216 IC H12R C211 *C21 H12T 8.3272 6.96 101.62 9.10 8.1865 IC C31 C32 C33 C34 1.5279 112.64 -75.87 112.70 1.5364 IC C34 C32 *C33 H3X 1.5364 112.70 -119.26 108.25 1.1151 IC H3X C32 *C33 H3Y 1.1151 108.25 -116.69 110.11 1.1123 IC C32 C33 C34 C35 1.5444 112.70 178.13 113.13 1.5382 IC C35 C33 *C34 H4X 1.5382 113.13 -123.33 110.68 1.1125 IC H4X C33 *C34 H4Y 1.1125 110.68 -116.62 107.51 1.1143 IC C33 C34 C35 C36 1.5364 113.13 -99.87 114.17 1.5392 IC C36 C34 *C35 H5X 1.5392 114.17 -119.78 108.39 1.1145 IC H5X C34 *C35 H5Y 1.1145 108.39 -116.66 109.33 1.1122 IC C34 C35 C36 C37 1.5382 114.17 58.34 114.39 1.5358 IC C37 C35 *C36 H6X 1.5358 114.39 -121.49 108.81 1.1134 IC H6X C35 *C36 H6Y 1.1134 108.81 -116.81 108.64 1.1131 IC C35 C36 C37 C38 1.5392 114.39 177.41 112.36 1.5361 IC C38 C36 *C37 H7X 1.5361 112.36 -121.51 109.38 1.1127 IC H7X C36 *C37 H7Y 1.1127 109.38 -117.65 108.97 1.1127 IC C36 C37 C38 C39 1.5358 112.36 -179.01 113.81 1.5389 IC C39 C37 *C38 H8X 1.5389 113.81 -122.34 109.05 1.1122 IC H8X C37 *C38 H8Y 1.1122 109.05 -116.63 108.59 1.1131 IC C37 C38 C39 C310 1.5361 113.81 -60.02 115.00 1.5410 IC C310 C38 *C39 H9X 1.5410 115.00 121.40 108.49 1.1136 IC H9X C38 *C39 H9Y 1.1136 108.49 116.27 108.68 1.1127 IC C38 C39 C310 C311 1.5389 115.00 -56.60 115.12 1.5388 IC C311 C39 *C31 H10X 5.1057 25.95 -55.74 21.34 5.7488 IC H10X C39 *C31 H10Y 5.7488 21.34 -12.53 13.96 4.1024 IC C39 C310 C311 C312 1.5410 115.12 -57.44 114.57 1.5324 IC C312 C310 *C31 H11X 6.5942 20.77 20.50 25.40 4.6121 IC H11X C310 *C31 H11Y 4.6121 25.40 -52.28 25.06 4.8387 IC C310 C311 C312 H12X 1.5388 114.57 -55.45 110.37 1.1106 IC H12X C311 *C31 H12Y 7.2220 5.07 -173.55 9.39 7.0599 IC H12X C311 *C31 H12Z 7.2220 5.07 102.38 12.47 6.8714 RESI DLPA -1.00 ! 2,3 dilauroyl-D-glycero-1-Phosphatidic acid ! ! R1 - CH2 ! | ! R2 - CH ! | (-) ! CH2 - PO4 - H ! ! Polar Head and glycerol backbone GROUP ! H12 ! | ATOM P PL 1.50 ! (-) O13 O12 ATOM O13 O2L -0.82 ! \ / alpha3 ATOM O14 O2L -0.82 ! P (+) ATOM O12 OHL -0.68 ! / \ alpha2 ATOM H12 HOL 0.34 ! (-) O14 O11 ATOM O11 OSLP -0.62 ! | ATOM C1 CTL2 -0.08 ! | alpha1 ATOM HA HAL2 0.09 ! HA---C1---HB ATOM HB HAL2 0.09 ! | theta1 GROUP ! | ATOM C2 CTL1 0.17 ! HS---C2-------------- ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 | ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S | ATOM H2S HAL2 0.09 ! | | GROUP ! | beta4 | ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! | HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! | O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! | C31 ATOM C32 CTL2 -0.22 ! | | 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 CTL3 -0.27 ! | ATOM H12R HAL3 0.09 ! H12R---C212--H12S | ATOM H12S HAL3 0.09 ! | ATOM H12T HAL3 0.09 ! H12T | 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 CTL3 -0.27 ! | ATOM H12X HAL3 0.09 ! H12X---C312--H12Y ATOM H12Y HAL3 0.09 ! | ATOM H12Z HAL3 0.09 ! H12Z ! Polar Head BOND O12 P P O11 P O13 P O14 BOND O12 H12 O11 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 #2 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 H12T ! Chain #3 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 H12Z IMPR C21 O21 C22 O22 C31 O31 C32 O32 !IC table from IC generate, minimized geometry IC O11 P O12 H12 1.5807 107.12 179.80 105.25 0.9594 IC O12 O11 *P O13 1.5648 107.12 112.86 111.62 1.4716 IC O12 O11 *P O14 1.5648 107.12 -112.61 111.22 1.4723 IC O12 P O11 C1 1.5648 107.12 177.80 116.98 1.4333 IC P O11 C1 C2 1.5807 116.98 177.37 111.07 1.5515 IC C2 O11 *C1 HA 1.5515 111.07 -119.84 110.91 1.1162 IC HA O11 *C1 HB 1.1162 110.91 -120.43 110.17 1.1153 IC O11 C1 C2 C3 1.4333 111.07 176.43 111.27 1.5550 IC C3 C1 *C2 O21 1.5550 111.27 121.76 108.25 1.4404 IC C3 C1 *C2 HS 1.5550 111.27 -118.60 106.44 1.1164 IC C1 C2 O21 C21 1.5515 108.25 160.25 115.39 1.3128 IC C2 O21 C21 C22 1.4404 115.39 -175.42 109.02 1.5311 IC C22 O21 *C21 O22 1.5311 109.02 -179.90 126.22 1.2211 IC O21 C21 C22 C23 1.3128 109.02 -146.89 112.22 1.5455 IC C23 C21 *C22 H2R 1.5455 112.22 -121.45 107.29 1.1089 IC H2R C21 *C22 H2S 1.1089 107.29 -117.05 108.56 1.1101 IC C1 C2 C3 O31 1.5515 111.27 -53.46 110.54 1.4449 IC O31 C2 *C3 HX 1.4449 110.54 -121.38 109.64 1.1117 IC HX C2 *C3 HY 1.1117 109.64 -117.05 105.80 1.1178 IC C2 C3 O31 C31 1.5550 110.54 158.35 114.35 1.3256 IC C3 O31 C31 C32 1.4449 114.35 -176.09 109.65 1.5294 IC C32 O31 *C31 O32 1.5294 109.65 179.65 125.67 1.2169 IC O31 C31 C32 C33 1.3256 109.65 -72.37 112.57 1.5466 IC C33 C31 *C32 H2X 1.5466 112.57 -121.63 107.53 1.1091 IC H2X C31 *C32 H2Y 1.1091 107.53 -117.09 107.69 1.1107 IC C21 C22 C23 C24 1.5311 112.22 179.54 112.51 1.5364 IC C24 C22 *C23 H3R 1.5364 112.51 -121.13 108.49 1.1130 IC H3R C22 *C23 H3S 1.1130 108.49 -117.39 109.92 1.1139 IC C22 C23 C24 C25 1.5455 112.51 -179.22 113.65 1.5384 IC C25 C23 *C24 H4R 1.5384 113.65 -121.46 108.66 1.1134 IC H4R C23 *C24 H4S 1.1134 108.66 -116.72 109.19 1.1125 IC C23 C24 C25 C26 1.5364 113.65 62.74 113.39 1.5362 IC C26 C24 *C25 H5R 1.5362 113.39 -121.74 108.99 1.1124 IC H5R C24 *C25 H5S 1.1124 108.99 -117.06 108.76 1.1132 IC C24 C25 C26 C27 1.5384 113.39 177.89 113.04 1.5364 IC C27 C25 *C26 H6R 1.5364 113.04 -121.64 108.93 1.1132 IC H6R C25 *C26 H6S 1.1132 108.93 -117.12 108.97 1.1105 IC C25 C26 C27 C28 1.5362 113.04 178.52 113.41 1.5398 IC C28 C26 *C27 H7R 1.5398 113.41 -123.32 110.02 1.1121 IC H7R C26 *C27 H7S 1.1121 110.02 -116.54 107.46 1.1143 IC C26 C27 C28 C29 1.5364 113.41 -97.04 114.60 1.5421 IC C29 C27 *C28 H8R 1.5421 114.60 -118.72 107.58 1.1150 IC H8R C27 *C28 H8S 1.1150 107.58 -116.06 109.94 1.1114 IC C27 C28 C29 C210 1.5398 114.60 65.36 115.76 1.5407 IC C210 C28 *C29 H9R 1.5407 115.76 -121.82 108.23 1.1136 IC H9R C28 *C29 H9S 1.1136 108.23 -115.82 108.37 1.1128 IC C28 C29 C210 C211 1.5421 115.76 61.40 114.96 1.5394 IC C211 C29 *C21 H10R 6.2855 16.87 58.09 15.94 7.3741 IC H10R C29 *C21 H10S 7.3741 15.94 37.59 9.67 6.0245 IC C29 C210 C211 C212 1.5407 114.96 61.78 114.52 1.5321 IC C212 C210 *C21 H11R 7.5634 19.79 -35.10 18.02 5.8397 IC H11R C210 *C21 H11S 5.8397 18.02 61.72 17.11 5.6424 IC C210 C211 C212 H12R 1.5394 114.52 -64.52 110.83 1.1101 IC H12R C211 *C21 H12S 8.2634 7.45 100.22 8.93 8.1609 IC H12R C211 *C21 H12T 8.2634 7.45 47.68 15.45 7.4617 IC C31 C32 C33 C34 1.5294 112.57 -62.93 112.69 1.5345 IC C34 C32 *C33 H3X 1.5345 112.69 -120.38 108.62 1.1136 IC H3X C32 *C33 H3Y 1.1136 108.62 -117.11 109.87 1.1139 IC C32 C33 C34 C35 1.5466 112.69 -175.81 113.30 1.5377 IC C35 C33 *C34 H4X 1.5377 113.30 -121.47 108.66 1.1126 IC H4X C33 *C34 H4Y 1.1126 108.66 -116.84 109.49 1.1131 IC C33 C34 C35 C36 1.5345 113.30 -171.47 112.34 1.5367 IC C36 C34 *C35 H5X 1.5367 112.34 -120.86 108.21 1.1127 IC H5X C34 *C35 H5Y 1.1127 108.21 -117.27 109.95 1.1122 IC C34 C35 C36 C37 1.5377 112.34 78.14 112.77 1.5375 IC C37 C35 *C36 H6X 1.5375 112.77 -120.98 108.02 1.1135 IC H6X C35 *C36 H6Y 1.1135 108.02 -117.38 110.10 1.1132 IC C35 C36 C37 C38 1.5367 112.77 -156.33 112.62 1.5359 IC C38 C36 *C37 H7X 1.5359 112.62 -122.93 109.55 1.1121 IC H7X C36 *C37 H7Y 1.1121 109.55 -116.93 108.87 1.1128 IC C36 C37 C38 C39 1.5375 112.62 -179.76 114.09 1.5399 IC C39 C37 *C38 H8X 1.5399 114.09 -121.35 108.41 1.1131 IC H8X C37 *C38 H8Y 1.1131 108.41 -116.50 109.16 1.1129 IC C37 C38 C39 C310 1.5359 114.09 -54.04 115.37 1.5428 IC C310 C38 *C39 H9X 1.5428 115.37 121.48 108.41 1.1134 IC H9X C38 *C39 H9Y 1.1134 108.41 115.94 108.45 1.1126 IC C38 C39 C310 C311 1.5399 115.37 -54.53 115.53 1.5405 IC C311 C39 *C31 H10X 5.4305 19.11 -39.82 17.59 7.1316 IC H10X C39 *C31 H10Y 7.1316 17.59 -37.40 16.13 5.8102 IC C39 C310 C311 C312 1.5428 115.53 -59.09 114.74 1.5325 IC C312 C310 *C31 H11X 6.4402 23.45 -48.72 18.92 5.1916 IC H11X C310 *C31 H11Y 5.1916 18.92 71.99 14.56 4.5649 IC C310 C311 C312 H12X 1.5405 114.74 -56.49 110.38 1.1108 IC H12X C311 *C31 H12Y 7.3427 9.58 63.13 15.60 6.8602 IC H12X C311 *C31 H12Z 7.3427 9.58 16.97 20.48 6.1636 RESI DLPG -1.00 ! 2,3 dilauroyl-D-glycero-1-Phosphatidylglycerol ! ! R1 - CH2 ! | ! R2 - CH ! | ! CH2 - PO4 - CH2 - CH(OH) - CH2OH ! ! Polar Head and glycerol backbone GROUP ! ATOM C13 CTL2 0.05 ! ATOM H13A HAL2 0.09 ! H13A ATOM H13B HAL2 0.09 ! | ATOM OC3 OHL -0.65 ! | ATOM HO3 HOL 0.42 ! H13B--C13---OC3--HO3 GROUP ! | ATOM C12 CTL1 0.14 ! | ATOM H12A HAL1 0.09 ! | ATOM OC2 OHL -0.65 ! H12A--C12---OC2--HO2 ATOM HO2 HOL 0.42 ! | 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 O12 OSLP -0.57 ! / \ alpha2 ATOM O11 OSLP -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 0.17 ! HS---C2-------------- ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 | ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S | ATOM H2S HAL2 0.09 ! | | GROUP ! | beta4 | ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! | HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! | O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! | C31 ATOM C32 CTL2 -0.22 ! | | 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 CTL3 -0.27 ! | ATOM H12R HAL3 0.09 ! H12R---C212--H12S | ATOM H12S HAL3 0.09 ! | ATOM H12T HAL3 0.09 ! H12T | 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 CTL3 -0.27 ! | ATOM H12X HAL3 0.09 ! H12X---C312--H12Y ATOM H12Y HAL3 0.09 ! | ATOM H12Z HAL3 0.09 ! H12Z ! Polar Head BOND HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12 BOND HO2 OC2 OC2 C12 C12 H12A C12 C11 BOND C11 H11A C11 H11B C11 O12 O11 C1 BOND O12 P P O11 P O13 P O14 ! Glycerol Backbone BOND C1 HA C1 HB C1 C2 BOND C2 HS C2 C3 C2 O21 BOND C3 HX C3 HY C3 O31 ! Chain #2 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 H12T ! Chain #3 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 H12Z IMPR C21 O21 C22 O22 C31 O31 C32 O32 !IC table from IC generate, minimized geometry IC C13 C12 C11 O12 1.5488 112.66 -35.81 112.39 1.4344 IC OC3 C13 C12 C11 1.4270 110.57 -42.21 112.66 1.5571 IC OC3 C12 *C13 H13A 1.4270 110.57 -122.49 109.88 1.1107 IC OC3 C12 *C13 H13B 1.4270 110.57 118.97 108.79 1.1138 IC C12 C13 OC3 HO3 1.5488 110.57 57.80 102.36 0.9730 IC C11 C13 *C12 OC2 1.5571 112.66 123.12 109.82 1.4244 IC OC2 C13 *C12 H12A 1.4244 109.82 117.60 108.41 1.1125 IC C13 C12 OC2 HO2 1.5488 109.82 76.72 104.26 0.9856 IC O12 C12 *C11 H11A 1.4344 112.39 -127.09 110.08 1.1160 IC H11A C12 *C11 H11B 1.1160 110.08 -115.04 106.84 1.1128 IC C12 C11 O12 P 1.5571 112.39 -88.77 119.48 1.5876 IC C11 O12 P O11 1.4344 119.48 -61.43 101.30 1.5863 IC O11 O12 *P O13 1.5863 101.30 -115.24 108.56 1.4777 IC O11 O12 *P O14 1.5863 101.30 114.96 107.76 1.4796 IC O12 P O11 C1 1.5876 101.30 -76.29 119.38 1.4327 IC P O11 C1 C2 1.5863 119.38 -98.06 111.23 1.5544 IC C2 O11 *C1 HA 1.5544 111.23 -119.43 109.09 1.1120 IC HA O11 *C1 HB 1.1120 109.09 -117.62 112.27 1.1163 IC O11 C1 C2 C3 1.4327 111.23 155.08 111.33 1.5580 IC C3 C1 *C2 O21 1.5580 111.33 121.74 107.47 1.4417 IC C3 C1 *C2 HS 1.5580 111.33 -118.17 107.50 1.1176 IC C1 C2 O21 C21 1.5544 107.47 164.23 115.49 1.3176 IC C2 O21 C21 C22 1.4417 115.49 178.81 109.28 1.5305 IC C22 O21 *C21 O22 1.5305 109.28 -178.37 126.55 1.2162 IC O21 C21 C22 C23 1.3176 109.28 -131.34 111.14 1.5453 IC C23 C21 *C22 H2R 1.5453 111.14 -120.90 107.65 1.1085 IC H2R C21 *C22 H2S 1.1085 107.65 -117.65 108.99 1.1090 IC C1 C2 C3 O31 1.5544 111.33 -52.96 111.19 1.4430 IC O31 C2 *C3 HX 1.4430 111.19 -125.73 110.75 1.1127 IC HX C2 *C3 HY 1.1127 110.75 -116.02 106.99 1.1115 IC C2 C3 O31 C31 1.5580 111.19 -84.70 114.67 1.3353 IC C3 O31 C31 C32 1.4430 114.67 169.86 108.81 1.5299 IC C32 O31 *C31 O32 1.5299 108.81 177.38 125.35 1.2164 IC O31 C31 C32 C33 1.3353 108.81 159.05 112.77 1.5460 IC C33 C31 *C32 H2X 1.5460 112.77 -123.39 109.05 1.1076 IC H2X C31 *C32 H2Y 1.1076 109.05 -117.03 106.18 1.1130 IC C21 C22 C23 C24 1.5305 111.14 175.26 112.68 1.5349 IC C24 C22 *C23 H3R 1.5349 112.68 -120.99 108.81 1.1138 IC H3R C22 *C23 H3S 1.1138 108.81 -117.44 109.55 1.1145 IC C22 C23 C24 C25 1.5453 112.68 177.70 113.53 1.5386 IC C25 C23 *C24 H4R 1.5386 113.53 -121.19 108.71 1.1137 IC H4R C23 *C24 H4S 1.1137 108.71 -116.99 108.95 1.1129 IC C23 C24 C25 C26 1.5349 113.53 61.28 113.60 1.5365 IC C26 C24 *C25 H5R 1.5365 113.60 -121.63 109.02 1.1133 IC H5R C24 *C25 H5S 1.1133 109.02 -117.12 108.66 1.1129 IC C24 C25 C26 C27 1.5386 113.60 176.81 112.99 1.5371 IC C27 C25 *C26 H6R 1.5371 112.99 -121.62 109.15 1.1127 IC H6R C25 *C26 H6S 1.1127 109.15 -117.04 108.75 1.1098 IC C25 C26 C27 C28 1.5365 112.99 -179.86 113.84 1.5403 IC C28 C26 *C27 H7R 1.5403 113.84 -123.53 110.08 1.1118 IC H7R C26 *C27 H7S 1.1118 110.08 -116.74 107.22 1.1147 IC C26 C27 C28 C29 1.5371 113.84 -94.53 114.98 1.5423 IC C29 C27 *C28 H8R 1.5423 114.98 -118.62 107.55 1.1151 IC H8R C27 *C28 H8S 1.1151 107.55 -115.96 109.87 1.1107 IC C27 C28 C29 C210 1.5403 114.98 64.14 115.87 1.5403 IC C210 C28 *C29 H9R 1.5403 115.87 -121.83 108.31 1.1137 IC H9R C28 *C29 H9S 1.1137 108.31 -115.81 108.37 1.1131 IC C28 C29 C210 C211 1.5423 115.87 59.81 115.11 1.5388 IC C211 C29 *C21 H10R 6.1917 16.71 58.06 16.02 7.3189 IC H10R C29 *C21 H10S 7.3189 16.02 39.64 9.92 6.0006 IC C29 C210 C211 C212 1.5403 115.11 63.48 114.60 1.5323 IC C212 C210 *C21 H11R 7.4422 20.21 -37.03 18.08 5.7731 IC H11R C210 *C21 H11S 5.7731 18.08 62.75 16.88 5.5091 IC C210 C211 C212 H12R 1.5388 114.60 -63.42 110.71 1.1104 IC H12R C211 *C21 H12S 8.1749 7.44 94.78 9.78 8.0156 IC H12R C211 *C21 H12T 8.1749 7.44 43.36 16.00 7.3146 IC C31 C32 C33 C34 1.5299 112.77 -69.13 113.47 1.5366 IC C34 C32 *C33 H3X 1.5366 113.47 -120.56 108.49 1.1138 IC H3X C32 *C33 H3Y 1.1138 108.49 -116.78 109.56 1.1146 IC C32 C33 C34 C35 1.5460 113.47 179.47 111.91 1.5361 IC C35 C33 *C34 H4X 1.5361 111.91 -120.27 108.72 1.1128 IC H4X C33 *C34 H4Y 1.1128 108.72 -117.78 109.88 1.1117 IC C33 C34 C35 C36 1.5366 111.91 -176.09 114.38 1.5378 IC C36 C34 *C35 H5X 1.5378 114.38 -122.11 108.55 1.1125 IC H5X C34 *C35 H5Y 1.1125 108.55 -116.55 108.53 1.1134 IC C34 C35 C36 C37 1.5361 114.38 64.23 113.71 1.5384 IC C37 C35 *C36 H6X 1.5384 113.71 -123.26 109.44 1.1114 IC H6X C35 *C36 H6Y 1.1114 109.44 -116.46 107.95 1.1137 IC C35 C36 C37 C38 1.5378 113.71 -112.31 113.00 1.5356 IC C38 C36 *C37 H7X 1.5356 113.00 -120.62 109.15 1.1127 IC H7X C36 *C37 H7Y 1.1127 109.15 -116.85 109.17 1.1122 IC C36 C37 C38 C39 1.5384 113.00 179.54 113.61 1.5384 IC C39 C37 *C38 H8X 1.5384 113.61 -122.94 109.27 1.1115 IC H8X C37 *C38 H8Y 1.1115 109.27 -116.56 107.99 1.1133 IC C37 C38 C39 C310 1.5356 113.61 -67.79 114.78 1.5409 IC C310 C38 *C39 H9X 1.5409 114.78 121.64 108.49 1.1131 IC H9X C38 *C39 H9Y 1.1131 108.49 116.32 108.77 1.1127 IC C38 C39 C310 C311 1.5384 114.78 -60.02 115.17 1.5390 IC C311 C39 *C31 H10X 4.3669 20.38 -77.56 19.42 5.1399 IC H10X C39 *C31 H10Y 5.1399 19.42 43.15 20.02 6.2479 IC C39 C310 C311 C312 1.5409 115.17 -54.81 114.62 1.5319 IC C312 C310 *C31 H11X 5.2048 28.12 29.00 13.18 3.4733 IC H11X C310 *C31 H11Y 3.4733 13.18 -85.71 21.85 4.2194 IC C310 C311 C312 H12X 1.5390 114.62 -55.10 110.50 1.1105 IC H12X C311 *C31 H12Y 6.1611 13.80 52.73 21.20 5.5856 IC H12X C311 *C31 H12Z 6.1611 13.80 8.73 26.64 4.8649 RESI DMPC 0.00 ! 2,3 dimyristoyl-D-glycero-1-Phosphatidylcholine ! ! R1 - CH2 ! | (angles and atom names from Sundaralingam) ! R2 - CH ! | ! CH2 - PO4 - CH2 - CH2 - N(CH3)3 ! ! Polar Head and glycerol backbone GROUP ! H15B ATOM N NTL -0.60 ! | ATOM C13 CTL5 -0.35 ! H15A-C15-H15C ATOM H13A HL 0.25 ! | ATOM H13B HL 0.25 ! H13B | H14A ATOM H13C HL 0.25 ! | | | ATOM C14 CTL5 -0.35 !H13A-C13----N----C14-H14B (+) ATOM H14A HL 0.25 ! | | | ATOM H14B HL 0.25 ! H13C | H14C ATOM H14C HL 0.25 ! | ATOM C15 CTL5 -0.35 ! | ATOM H15A HL 0.25 ! | alpha6 ATOM H15B HL 0.25 ! | ATOM H15C HL 0.25 ! | ATOM C12 CTL2 -0.10 ! H12A--C12---H12B ATOM H12A HL 0.25 ! | ATOM H12B HL 0.25 ! | 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 OSLP -0.57 ! / \ alpha2 ATOM O12 OSLP -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 0.17 ! HS---C2- - - - - - - ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S ATOM H2S HAL2 0.09 ! | | GROUP ! beta4 ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! C31 ATOM C32 CTL2 -0.22 ! | | 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 N C13 N C14 N C15 BOND C13 H13A C13 H13B C13 H13C BOND C14 H14A C14 H14B C14 H14C BOND C15 H15A C15 H15B C15 H15C BOND N C12 BOND C12 H12A C12 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 #2 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 #3 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 !IC table from IC generate, minimized geometry IC C13 N C12 C11 1.4955 110.64 57.27 116.86 1.5415 IC C15 N C12 C11 1.4976 109.72 180.00 116.86 1.5415 IC C13 C12 *N C14 1.4955 110.64 -119.74 108.01 1.5030 IC C13 C12 *N C15 1.4955 110.64 122.73 109.72 1.4976 IC C12 N C13 H13A 1.5224 110.64 -177.67 111.18 1.0813 IC H13A N *C13 H13B 1.0813 111.18 119.03 109.35 1.0870 IC H13A N *C13 H13C 1.0813 111.18 -122.04 111.32 1.0813 IC C12 N C14 H14A 1.5224 108.01 56.08 111.03 1.0952 IC H14A N *C14 H14B 1.0952 111.03 123.93 113.88 1.0740 IC H14A N *C14 H14C 1.0952 111.03 -112.36 110.24 1.0938 IC C12 N C15 H15A 1.5224 109.72 176.74 110.89 1.0821 IC H15A N *C15 H15B 1.0821 110.89 121.45 111.48 1.0812 IC H15A N *C15 H15C 1.0821 110.89 -118.76 109.68 1.0875 IC C11 N *C12 H12A 1.5415 116.86 -126.38 111.91 1.0785 IC H12A N *C12 H12B 1.0785 111.91 -116.30 108.18 1.0972 IC N C12 C11 O12 1.5224 116.86 127.42 108.31 1.4234 IC O12 C12 *C11 H11A 1.4234 108.31 -123.13 113.24 1.1138 IC H11A C12 *C11 H11B 1.1138 113.24 -118.65 109.16 1.1130 IC C12 C11 O12 P 1.5415 108.31 -67.88 118.40 1.5875 IC C11 O12 P O11 1.4234 118.40 -166.94 104.13 1.5782 IC O11 O12 *P O13 1.5782 104.13 117.91 108.15 1.4793 IC O11 O12 *P O14 1.5782 104.13 -117.27 106.75 1.4823 IC O12 P O11 C1 1.5875 104.13 177.32 118.17 1.4318 IC P O11 C1 C2 1.5782 118.17 167.65 110.87 1.5511 IC C2 O11 *C1 HA 1.5511 110.87 -119.11 111.42 1.1172 IC HA O11 *C1 HB 1.1172 111.42 -120.82 110.01 1.1145 IC O11 C1 C2 C3 1.4318 110.87 177.69 110.63 1.5578 IC C3 C1 *C2 O21 1.5578 110.63 120.78 108.07 1.4415 !defines S chirality IC C3 C1 *C2 HS 1.5578 110.63 -118.30 106.69 1.1168 !defines S chirality IC C1 C2 O21 C21 1.5511 108.07 147.89 115.06 1.3179 IC C2 O21 C21 C22 1.4415 115.06 179.61 108.77 1.5289 IC C22 O21 *C21 O22 1.5289 108.77 -179.08 126.52 1.2183 IC O21 C21 C22 C23 1.3179 108.77 -173.00 112.01 1.5450 IC C23 C21 *C22 H2R 1.5450 112.01 -121.50 107.73 1.1091 IC H2R C21 *C22 H2S 1.1091 107.73 -117.24 107.85 1.1091 IC C1 C2 C3 O31 1.5511 110.63 175.48 112.70 1.4436 IC O31 C2 *C3 HX 1.4436 112.70 -118.48 106.61 1.1129 IC HX C2 *C3 HY 1.1129 106.61 -115.12 109.44 1.1145 IC C2 C3 O31 C31 1.5578 112.70 87.10 115.14 1.3313 IC C3 O31 C31 C32 1.4436 115.14 -172.45 108.40 1.5287 IC C32 O31 *C31 O32 1.5287 108.40 -178.98 125.63 1.2169 IC O31 C31 C32 C33 1.3313 108.40 -169.89 113.40 1.5448 IC C33 C31 *C32 H2X 1.5448 113.40 -121.09 107.19 1.1104 IC H2X C31 *C32 H2Y 1.1104 107.19 -116.85 108.01 1.1089 IC C21 C22 C23 C24 1.5289 112.01 177.45 112.54 1.5336 IC C24 C22 *C23 H3R 1.5336 112.54 -120.79 109.48 1.1146 IC H3R C22 *C23 H3S 1.1146 109.48 -117.62 109.70 1.1144 IC C22 C23 C24 C25 1.5450 112.54 -177.78 112.24 1.5346 IC C25 C23 *C24 H4R 1.5346 112.24 -121.51 109.37 1.1130 IC H4R C23 *C24 H4S 1.1130 109.37 -117.64 109.09 1.1133 IC C23 C24 C25 C26 1.5336 112.24 178.33 112.83 1.5342 IC C26 C24 *C25 H5R 1.5342 112.83 -121.07 108.90 1.1136 IC H5R C24 *C25 H5S 1.1136 108.90 -117.22 109.21 1.1132 IC C24 C25 C26 C27 1.5346 112.83 -177.92 112.39 1.5344 IC C27 C25 *C26 H6R 1.5344 112.39 -121.57 109.28 1.1129 IC H6R C25 *C26 H6S 1.1129 109.28 -117.51 109.01 1.1133 IC C25 C26 C27 C28 1.5342 112.39 178.43 112.74 1.5342 IC C28 C26 *C27 H7R 1.5342 112.74 -121.06 108.92 1.1135 IC H7R C26 *C27 H7S 1.1135 108.92 -117.29 109.22 1.1131 IC C26 C27 C28 C29 1.5344 112.74 -178.17 112.46 1.5345 IC C29 C27 *C28 H8R 1.5345 112.46 -121.56 109.25 1.1130 IC H8R C27 *C28 H8S 1.1130 109.25 -117.46 109.01 1.1133 IC C27 C28 C29 C210 1.5342 112.46 178.92 112.68 1.5343 IC C210 C28 *C29 H9R 1.5343 112.68 -121.11 108.98 1.1135 IC H9R C28 *C29 H9S 1.1135 108.98 -117.36 109.19 1.1131 IC C28 C29 C210 C211 1.5345 112.68 -178.62 112.55 1.5345 IC C211 C29 *C210 H10R 1.5345 112.55 -121.48 109.19 1.1130 IC H10R C29 *C210 H10S 1.1130 109.19 -117.42 109.05 1.1132 IC C29 C210 C211 C212 1.5343 112.55 179.33 112.62 1.5345 IC C212 C210 *C211 H11R 1.5345 112.62 -121.19 109.03 1.1133 IC H11R C210 *C211 H11S 1.1133 109.03 -117.37 109.14 1.1131 IC C210 C211 C212 C213 1.5345 112.62 -179.30 112.67 1.5338 IC C213 C211 *C212 H12R 1.5338 112.67 -121.40 109.15 1.1132 IC H12R C211 *C212 H12S 1.1132 109.15 -117.41 109.09 1.1133 IC C211 C212 C213 C214 1.5345 112.67 179.80 113.26 1.5308 IC C214 C212 *C213 H13R 1.5308 113.26 -121.66 108.77 1.1142 IC H13R C212 *C213 H13S 1.1142 108.77 -116.66 108.78 1.1140 IC C212 C213 C214 H14R 1.5338 113.26 -59.87 110.43 1.1113 IC H14R C213 *C214 H14S 1.1113 110.43 119.85 110.46 1.1113 IC H14R C213 *C214 H14T 1.1113 110.43 -120.04 110.62 1.1112 IC C31 C32 C33 C34 1.5287 113.40 179.64 111.32 1.5341 IC C34 C32 *C33 H3X 1.5341 111.32 -120.86 109.71 1.1137 IC H3X C32 *C33 H3Y 1.1137 109.71 -118.09 109.81 1.1143 IC C32 C33 C34 C35 1.5448 111.32 -176.82 113.37 1.5345 IC C35 C33 *C34 H4X 1.5345 113.37 -121.80 109.05 1.1135 IC H4X C33 *C34 H4Y 1.1135 109.05 -117.12 108.83 1.1136 IC C33 C34 C35 C36 1.5341 113.37 178.26 111.94 1.5348 IC C36 C34 *C35 H5X 1.5348 111.94 -120.83 109.02 1.1132 IC H5X C34 *C35 H5Y 1.1132 109.02 -117.61 109.44 1.1129 IC C34 C35 C36 C37 1.5345 111.94 -176.79 113.19 1.5342 IC C37 C35 *C36 H6X 1.5342 113.19 -121.90 109.15 1.1132 IC H6X C35 *C36 H6Y 1.1132 109.15 -117.14 108.76 1.1136 IC C35 C36 C37 C38 1.5348 113.19 177.72 112.13 1.5346 IC C38 C36 *C37 H7X 1.5346 112.13 -120.80 109.00 1.1133 IC H7X C36 *C37 H7Y 1.1133 109.00 -117.59 109.40 1.1128 IC C36 C37 C38 C39 1.5342 112.13 -177.62 112.99 1.5342 IC C39 C37 *C38 H8X 1.5342 112.99 -121.75 109.20 1.1132 IC H8X C37 *C38 H8Y 1.1132 109.20 -117.24 108.86 1.1136 IC C37 C38 C39 C310 1.5346 112.99 178.21 112.22 1.5344 IC C310 C38 *C39 H9X 1.5344 112.22 -120.97 109.07 1.1134 IC H9X C38 *C39 H9Y 1.1134 109.07 -117.54 109.30 1.1130 IC C38 C39 C310 C311 1.5342 112.22 -178.81 112.83 1.5339 IC C311 C39 *C310 H10X 1.5339 112.83 -121.55 109.12 1.1132 IC H10X C39 *C310 H10Y 1.1132 109.12 -117.29 108.97 1.1134 IC C39 C310 C311 C312 1.5344 112.83 179.12 112.41 1.5346 IC C312 C310 *C311 H11X 1.5346 112.41 -121.13 109.11 1.1132 IC H11X C310 *C311 H11Y 1.1132 109.11 -117.49 109.19 1.1130 IC C310 C311 C312 C313 1.5339 112.41 -179.72 112.68 1.5336 IC C313 C311 *C312 H12X 1.5336 112.68 -121.39 109.14 1.1133 IC H12X C311 *C312 H12Y 1.1133 109.14 -117.34 109.09 1.1133 IC C311 C312 C313 C314 1.5346 112.68 179.81 113.29 1.5308 IC C314 C312 *C313 H13X 1.5308 113.29 -121.66 108.73 1.1141 IC H13X C312 *C313 H13Y 1.1141 108.73 -116.66 108.73 1.1141 IC C312 C313 C314 H14X 1.5336 113.29 -59.97 110.46 1.1113 IC H14X C313 *C314 H14Y 1.1113 110.46 119.87 110.46 1.1113 IC H14X C313 *C314 H14Z 1.1113 110.46 -120.06 110.59 1.1112 RESI DMPE 0.00 ! 2,3 dimyristoyl-D-glycero-1-Phosphatidylethanolamine ! ! R1 - CH2 ! | (angles and atom names from Sundaralingam) ! R2 - CH ! | ! CH2 - PO4 - CH2 - CH2 - NH3 ! ! Polar Head and glycerol backbone GROUP ! ATOM N NH3L -0.30 ! HN2 ATOM HN1 HCL 0.33 ! | ATOM HN2 HCL 0.33 ! (+) HN1---N---HN3 ATOM HN3 HCL 0.33 ! | ATOM C12 CTL2 0.13 ! | ATOM H12A HAL2 0.09 ! H12A--C12---H12B ATOM H12B HAL2 0.09 ! | 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 OSLP -0.57 ! / \ alpha2 ATOM O12 OSLP -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 0.17 ! HS---C2- - - - - - - ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S ATOM H2S HAL2 0.09 ! | | GROUP ! beta4 ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! C31 ATOM C32 CTL2 -0.22 ! | | 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 N HN1 N HN2 N HN3 N C12 BOND C12 H12A C12 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 #2 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 #3 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 !IC table from IC generate, minimized geometry IC N C12 C11 O12 1.5040 110.06 37.96 113.23 1.4300 IC HN1 C12 *N HN2 1.0519 111.98 111.19 103.26 1.0560 IC HN1 C12 *N HN3 1.0519 111.98 -130.65 114.42 1.0329 IC HN1 N C12 C11 1.0519 111.98 -155.31 110.06 1.5445 IC C11 N *C12 H12A 1.5445 110.06 -123.21 109.15 1.1064 IC H12A N *C12 H12B 1.1064 109.15 -117.87 107.00 1.1123 IC O12 C12 *C11 H11A 1.4300 113.23 -119.75 108.62 1.1136 IC H11A C12 *C11 H11B 1.1136 108.62 -116.18 109.63 1.1165 IC C12 C11 O12 P 1.5445 113.23 61.76 121.26 1.5856 IC C11 O12 P O11 1.4300 121.26 -94.85 96.42 1.5947 IC O11 O12 *P O13 1.5947 96.42 -114.16 111.76 1.4689 IC O11 O12 *P O14 1.5947 96.42 110.57 109.00 1.4745 IC O12 P O11 C1 1.5856 96.42 -179.22 118.51 1.4322 IC P O11 C1 C2 1.5947 118.51 -85.25 112.29 1.5578 IC C2 O11 *C1 HA 1.5578 112.29 -120.35 108.89 1.1125 IC HA O11 *C1 HB 1.1125 108.89 -115.99 111.98 1.1175 IC O11 C1 C2 C3 1.4322 112.29 125.40 111.20 1.5557 IC C3 C1 *C2 O21 1.5557 111.20 121.39 110.46 1.4365 IC C3 C1 *C2 HS 1.5557 111.20 -116.63 109.13 1.1159 IC C1 C2 O21 C21 1.5578 110.46 78.76 117.58 1.3104 IC C2 O21 C21 C22 1.4365 117.58 -179.78 108.04 1.5269 IC C22 O21 *C21 O22 1.5269 108.04 -179.13 126.86 1.2225 IC O21 C21 C22 C23 1.3104 108.04 -175.16 113.24 1.5474 IC C23 C21 *C22 H2R 1.5474 113.24 -121.79 107.82 1.1099 IC H2R C21 *C22 H2S 1.1099 107.82 -115.95 107.16 1.1091 IC C1 C2 C3 O31 1.5578 111.20 -177.26 111.83 1.4452 IC O31 C2 *C3 HX 1.4452 111.83 -125.83 109.24 1.1147 IC HX C2 *C3 HY 1.1147 109.24 -115.47 107.06 1.1146 IC C2 C3 O31 C31 1.5557 111.83 -93.92 116.04 1.3277 IC C3 O31 C31 C32 1.4452 116.04 178.31 108.50 1.5281 IC C32 O31 *C31 O32 1.5281 108.50 -179.94 126.25 1.2166 IC O31 C31 C32 C33 1.3277 108.50 -174.75 112.68 1.5450 IC C33 C31 *C32 H2X 1.5450 112.68 -121.34 107.66 1.1099 IC H2X C31 *C32 H2Y 1.1099 107.66 -117.10 108.00 1.1092 IC C21 C22 C23 C24 1.5269 113.24 179.71 112.17 1.5361 IC C24 C22 *C23 H3R 1.5361 112.17 -121.83 110.58 1.1131 IC H3R C22 *C23 H3S 1.1131 110.58 -118.37 108.98 1.1148 IC C22 C23 C24 C25 1.5474 112.17 -71.53 113.71 1.5370 IC C25 C23 *C24 H4R 1.5370 113.71 -121.99 109.75 1.1131 IC H4R C23 *C24 H4S 1.1131 109.75 -116.77 108.11 1.1141 IC C23 C24 C25 C26 1.5361 113.71 155.45 112.31 1.5347 IC C26 C24 *C25 H5R 1.5347 112.31 -118.66 109.50 1.1120 IC H5R C24 *C25 H5S 1.1120 109.50 -117.66 110.20 1.1116 IC C24 C25 C26 C27 1.5370 112.31 -171.99 112.88 1.5383 IC C27 C25 *C26 H6R 1.5383 112.88 -124.17 110.65 1.1114 IC H6R C25 *C26 H6S 1.1114 110.65 -116.41 107.31 1.1136 IC C25 C26 C27 C28 1.5347 112.88 140.44 113.43 1.5388 IC C28 C26 *C27 H7R 1.5388 113.43 -121.51 110.20 1.1125 IC H7R C26 *C27 H7S 1.1125 110.20 -116.85 108.13 1.1132 IC C26 C27 C28 C29 1.5383 113.43 -93.08 114.39 1.5419 IC C29 C27 *C28 H8R 1.5419 114.39 -119.27 108.35 1.1146 IC H8R C27 *C28 H8S 1.1146 108.35 -116.73 109.52 1.1117 IC C27 C28 C29 C210 1.5388 114.39 58.65 114.60 1.5372 IC C210 C28 *C29 H9R 1.5372 114.60 -121.68 108.89 1.1133 IC H9R C28 *C29 H9S 1.1133 108.89 -116.32 108.01 1.1128 IC C28 C29 C210 C211 1.5419 114.60 177.83 113.74 1.5367 IC C211 C29 *C21 H10R 6.1073 20.38 -68.62 16.15 6.0147 IC H10R C29 *C21 H10S 6.0147 16.15 59.74 1.13 5.0119 IC C29 C210 C211 C212 1.5372 113.74 -74.85 113.36 1.5358 IC C212 C210 *C21 H11R 7.3364 18.70 14.16 21.30 5.2596 IC H11R C210 *C21 H11S 5.2596 21.30 38.19 19.65 6.4510 IC C210 C211 C212 C213 1.5367 113.36 -172.01 113.38 1.5373 IC C213 C211 *C21 H12R 7.8190 15.93 -74.24 4.24 8.2187 IC H12R C211 *C21 H12S 8.2187 4.24 12.53 15.55 7.3012 IC C211 C212 C213 C214 1.5358 113.38 -61.69 114.42 1.5318 IC C214 C212 *C21 H13R 8.3133 17.59 -54.31 11.66 8.7627 IC H13R C212 *C21 H13S 8.7627 11.66 7.43 17.15 7.1546 IC C212 C213 C214 H14R 1.5373 114.42 -56.02 110.43 1.1107 IC H14R C213 *C21 H14S 9.0675 12.21 -23.37 16.25 7.5699 IC H14R C213 *C21 H14T 9.0675 12.21 -54.42 12.99 8.9126 IC C31 C32 C33 C34 1.5281 112.68 -178.50 111.72 1.5332 IC C34 C32 *C33 H3X 1.5332 111.72 -121.04 109.86 1.1142 IC H3X C32 *C33 H3Y 1.1142 109.86 -118.18 109.78 1.1144 IC C32 C33 C34 C35 1.5450 111.72 179.92 112.95 1.5367 IC C35 C33 *C34 H4X 1.5367 112.95 -121.58 108.52 1.1134 IC H4X C33 *C34 H4Y 1.1134 108.52 -117.16 108.99 1.1133 IC C33 C34 C35 C36 1.5332 112.95 172.44 113.60 1.5407 IC C36 C34 *C35 H5X 1.5407 113.60 -120.33 108.65 1.1138 IC H5X C34 *C35 H5Y 1.1138 108.65 -116.65 109.08 1.1121 IC C34 C35 C36 C37 1.5367 113.60 59.31 114.72 1.5390 IC C37 C35 *C36 H6X 1.5390 114.72 -120.81 108.04 1.1142 IC H6X C35 *C36 H6Y 1.1142 108.04 -116.56 109.13 1.1130 IC C35 C36 C37 C38 1.5407 114.72 70.57 113.66 1.5369 IC C38 C36 *C37 H7X 1.5369 113.66 -123.21 109.08 1.1096 IC H7X C36 *C37 H7Y 1.1096 109.08 -116.24 108.85 1.1133 IC C36 C37 C38 C39 1.5390 113.66 -171.01 113.66 1.5398 IC C39 C37 *C38 H8X 1.5398 113.66 -121.08 108.21 1.1134 IC H8X C37 *C38 H8Y 1.1134 108.21 -116.24 109.89 1.1099 IC C37 C38 C39 C310 1.5369 113.66 68.64 114.70 1.5406 IC C310 C38 *C39 H9X 1.5406 114.70 -122.60 108.99 1.1131 IC H9X C38 *C39 H9Y 1.1131 108.99 -116.65 108.25 1.1141 IC C38 C39 C310 C311 1.5398 114.70 59.38 113.58 1.5368 IC C311 C39 *C31 H10X 6.5292 15.94 77.17 13.71 6.8639 IC H10X C39 *C31 H10Y 6.8639 13.71 -36.51 15.24 8.2049 IC C39 C310 C311 C312 1.5406 113.58 174.79 112.92 1.5358 IC C312 C310 *C31 H11X 6.2399 19.58 -75.35 12.33 5.6792 IC H11X C310 *C31 H11Y 5.6792 12.33 22.26 16.99 7.2853 IC C310 C311 C312 C313 1.5368 112.92 177.61 113.44 1.5372 IC C313 C311 *C31 H12X 5.7740 23.07 62.66 18.90 5.7045 IC H12X C311 *C31 H12Y 5.7045 18.90 -24.95 17.04 7.2700 IC C311 C312 C313 C314 1.5358 113.44 63.25 114.44 1.5324 IC C314 C312 *C31 H13X 6.8987 21.92 -0.94 16.95 4.7878 IC H13X C312 *C31 H13Y 4.7878 16.95 49.69 20.28 5.8499 IC C312 C313 C314 H14X 1.5372 114.44 -64.16 110.75 1.1108 IC H14X C313 *C31 H14Y 7.0643 15.91 53.48 17.15 6.8864 IC H14X C313 *C31 H14Z 7.0643 15.91 42.84 5.47 7.8630 RESI DMPS -1.00 ! 2,3 dimyristoyl-D-glycero-1-Phosphatidylserine ! ! R1 - CH2 ! | (-) ! R2 - CH CO2 ! | (-) | (+) ! CH2 - PO4 - CH2 - CH - NH3 ! ! Polar Head and glycerol backbone GROUP ! ATOM N NH3L -0.30 ! HN2 ATOM HN1 HCL 0.33 ! | ATOM HN2 HCL 0.33 ! | ATOM HN3 HCL 0.33 ! | ATOM C12 CTL1 0.21 ! (+) HN1---N---HN3 ATOM H12A HBL 0.10 ! | GROUP ! | O13A (-) ATOM C13 CCL 0.34 ! | || ATOM O13A OCL -0.67 ! H12A--C12----C13---O13B ATOM O13B OCL -0.67 ! | 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 O12 OSLP -0.57 ! / \ alpha2 ATOM O11 OSLP -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 0.17 ! HS---C2-------------- ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 | ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S | ATOM H2S HAL2 0.09 ! | | GROUP ! | beta4 | ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! | HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! | O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! | C31 ATOM C32 CTL2 -0.22 ! | | 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 N HN1 N HN2 N HN3 N C12 BOND O13B C13 C13 C12 DOUBLE C13 O13A BOND C12 H12A C12 C11 C1 O11 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 BOND C2 HS C2 C3 C2 O21 BOND C3 HX C3 HY C3 O31 ! Chain #2 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 #3 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 C13 C12 O13B O13A !IC table from IC generate, minimized geometry IC N C12 C11 O12 1.4858 109.77 -65.50 111.66 1.4336 IC N C12 C13 O13B 1.4858 108.85 -1.67 118.22 1.2652 IC HN1 C12 *N HN2 1.0452 111.38 120.72 103.02 1.0477 IC HN1 C12 *N HN3 1.0452 111.38 -120.26 108.46 1.0568 IC HN1 N C12 C11 1.0452 111.38 123.18 109.77 1.5593 IC C11 N *C12 C13 1.5593 109.77 122.62 108.85 1.5432 IC C13 N *C12 H12A 1.5432 108.85 117.12 108.82 1.0791 IC O13B C12 *C13 O13A 1.2652 118.22 178.49 117.98 1.2552 IC O12 C12 *C11 H11A 1.4336 111.66 -118.44 107.33 1.1148 IC H11A C12 *C11 H11B 1.1148 107.33 -115.33 110.23 1.1162 IC C12 C11 O12 P 1.5593 111.66 98.49 122.72 1.5825 IC C11 O12 P O11 1.4336 122.72 -153.54 101.44 1.5841 IC O11 O12 *P O13 1.5841 101.44 -117.41 110.63 1.4730 IC O11 O12 *P O14 1.5841 101.44 112.67 106.48 1.4828 IC O12 P O11 C1 1.5825 101.44 51.40 120.57 1.4299 IC P O11 C1 C2 1.5841 120.57 94.31 110.59 1.5514 IC C2 O11 *C1 HA 1.5514 110.59 -124.77 112.69 1.1134 IC HA O11 *C1 HB 1.1134 112.69 -117.39 108.43 1.1132 IC O11 C1 C2 C3 1.4299 110.59 56.91 110.13 1.5557 IC C3 C1 *C2 O21 1.5557 110.13 121.33 110.22 1.4406 IC C3 C1 *C2 HS 1.5557 110.13 -116.58 109.10 1.1161 IC C1 C2 O21 C21 1.5514 110.22 74.77 115.03 1.3189 IC C2 O21 C21 C22 1.4406 115.03 -174.87 109.18 1.5267 IC C22 O21 *C21 O22 1.5267 109.18 -178.97 126.08 1.2208 IC O21 C21 C22 C23 1.3189 109.18 147.16 112.13 1.5469 IC C23 C21 *C22 H2R 1.5469 112.13 -120.96 108.38 1.1106 IC H2R C21 *C22 H2S 1.1106 108.38 -117.19 107.82 1.1080 IC C1 C2 C3 O31 1.5514 110.13 177.33 112.10 1.4464 IC O31 C2 *C3 HX 1.4464 112.10 -126.05 108.82 1.1147 IC HX C2 *C3 HY 1.1147 108.82 -114.63 106.97 1.1139 IC C2 C3 O31 C31 1.5557 112.10 -95.35 115.74 1.3256 IC C3 O31 C31 C32 1.4464 115.74 176.51 108.73 1.5289 IC C32 O31 *C31 O32 1.5289 108.73 179.39 126.49 1.2173 IC O31 C31 C32 C33 1.3256 108.73 -164.90 111.78 1.5438 IC C33 C31 *C32 H2X 1.5438 111.78 -121.18 107.70 1.1089 IC H2X C31 *C32 H2Y 1.1089 107.70 -117.52 108.21 1.1093 IC C21 C22 C23 C24 1.5267 112.13 -173.46 112.29 1.5354 IC C24 C22 *C23 H3R 1.5354 112.29 -123.07 110.79 1.1131 IC H3R C22 *C23 H3S 1.1131 110.79 -117.84 108.75 1.1160 IC C22 C23 C24 C25 1.5469 112.29 -73.86 114.15 1.5392 IC C25 C23 *C24 H4R 1.5392 114.15 -121.75 109.46 1.1137 IC H4R C23 *C24 H4S 1.1137 109.46 -116.12 108.02 1.1136 IC C23 C24 C25 C26 1.5354 114.15 138.76 112.43 1.5367 IC C26 C24 *C25 H5R 1.5367 112.43 -121.50 110.46 1.1121 IC H5R C24 *C25 H5S 1.1121 110.46 -117.08 108.30 1.1134 IC C24 C25 C26 C27 1.5392 112.43 -80.69 112.18 1.5362 IC C27 C25 *C26 H6R 1.5362 112.18 -120.78 109.92 1.1128 IC H6R C25 *C26 H6S 1.1128 109.92 -117.54 108.59 1.1129 IC C25 C26 C27 C28 1.5367 112.18 157.36 113.40 1.5360 IC C28 C26 *C27 H7R 1.5360 113.40 -120.39 108.49 1.1126 IC H7R C26 *C27 H7S 1.1126 108.49 -116.63 109.16 1.1122 IC C26 C27 C28 C29 1.5362 113.40 171.72 113.83 1.5403 IC C29 C27 *C28 H8R 1.5403 113.83 -121.54 109.21 1.1130 IC H8R C27 *C28 H8S 1.1130 109.21 -116.82 108.47 1.1133 IC C27 C28 C29 C210 1.5360 113.83 48.81 115.14 1.5405 IC C210 C28 *C29 H9R 1.5405 115.14 123.12 108.85 1.1124 IC H9R C28 *C29 H9S 1.1124 108.85 116.31 108.22 1.1140 IC C28 C29 C210 C211 1.5403 115.14 57.49 115.62 1.5392 IC C211 C29 *C21 H10R 5.5834 20.76 82.55 12.77 5.2155 IC H10R C29 *C21 H10S 5.2155 12.77 -29.19 18.29 6.7126 IC C29 C210 C211 C212 1.5405 115.62 61.83 115.64 1.5400 IC C212 C210 *C21 H11R 6.9148 21.84 -27.60 20.30 5.0048 IC H11R C210 *C21 H11S 5.0048 20.30 60.48 20.63 5.1267 IC C210 C211 C212 C213 1.5392 115.64 68.06 114.54 1.5387 IC C213 C211 *C21 H12R 7.8860 10.25 -61.74 16.43 6.8022 IC H12R C211 *C21 H12S 6.8022 16.43 -53.00 8.88 7.5347 IC C211 C212 C213 C214 1.5400 114.54 -96.54 114.70 1.5325 IC C214 C212 *C21 H13R 8.9829 11.30 -76.75 10.99 8.4977 IC H13R C212 *C21 H13S 8.4977 10.99 37.09 16.91 7.4427 IC C212 C213 C214 H14R 1.5387 114.70 -58.95 110.31 1.1111 IC H14R C213 *C21 H14S 9.5741 9.14 -78.92 7.58 9.7374 IC H14R C213 *C21 H14T 9.5741 9.14 -43.73 14.18 8.6761 IC C31 C32 C33 C34 1.5289 111.78 -179.81 112.76 1.5334 IC C34 C32 *C33 H3X 1.5334 112.76 -120.90 109.05 1.1126 IC H3X C32 *C33 H3Y 1.1126 109.05 -117.56 109.79 1.1148 IC C32 C33 C34 C35 1.5438 112.76 -179.27 112.12 1.5371 IC C35 C33 *C34 H4X 1.5371 112.12 -121.69 108.46 1.1110 IC H4X C33 *C34 H4Y 1.1110 108.46 -117.05 109.47 1.1128 IC C33 C34 C35 C36 1.5334 112.12 -177.32 113.98 1.5395 IC C36 C34 *C35 H5X 1.5395 113.98 -120.62 108.03 1.1141 IC H5X C34 *C35 H5Y 1.1141 108.03 -116.11 109.21 1.1116 IC C34 C35 C36 C37 1.5371 113.98 67.64 114.63 1.5396 IC C37 C35 *C36 H6X 1.5396 114.63 -121.76 108.19 1.1135 IC H6X C35 *C36 H6Y 1.1135 108.19 -116.59 108.91 1.1134 IC C35 C36 C37 C38 1.5395 114.63 69.45 113.46 1.5389 IC C38 C36 *C37 H7X 1.5389 113.46 -123.20 109.09 1.1099 IC H7X C36 *C37 H7Y 1.1099 109.09 -116.49 108.73 1.1135 IC C36 C37 C38 C39 1.5396 113.46 -174.23 114.27 1.5408 IC C39 C37 *C38 H8X 1.5408 114.27 -120.60 107.53 1.1141 IC H8X C37 *C38 H8Y 1.1141 107.53 -116.34 110.06 1.1095 IC C37 C38 C39 C310 1.5389 114.27 77.75 115.25 1.5942 IC C310 C38 *C39 H9X 1.5942 115.25 -124.52 109.22 1.1126 IC H9X C38 *C39 H9Y 1.1126 109.22 -114.49 108.25 1.1149 IC C38 C39 C310 C311 1.5408 115.25 -1.83 128.87 1.5918 IC C311 C39 *C31 H10X 5.9864 15.43 -44.24 11.75 7.2949 IC H10X C39 *C31 H10Y 7.2949 11.75 91.51 11.63 7.2571 IC C39 C310 C311 C312 1.5942 128.87 122.79 114.86 1.5432 IC C312 C310 *C31 H11X 5.9352 18.57 -131.67 3.88 5.2775 IC H11X C310 *C31 H11Y 5.2775 3.88 -148.78 13.72 5.9318 IC C310 C311 C312 C313 1.5918 114.86 -107.36 114.68 1.5403 IC C313 C311 *C31 H12X 5.3509 25.70 57.62 21.12 5.6041 IC H12X C311 *C31 H12Y 5.6041 21.12 -28.67 17.17 7.0158 IC C311 C312 C313 C314 1.5432 114.68 73.28 115.35 1.5320 IC C314 C312 *C31 H13X 6.3480 24.10 4.58 16.30 4.2989 IC H13X C312 *C31 H13Y 4.2989 16.30 46.63 21.34 5.5244 IC C312 C313 C314 H14X 1.5403 115.35 -64.19 110.85 1.1089 IC H14X C313 *C31 H14Y 6.4590 18.46 50.83 19.65 6.2760 IC H14X C313 *C31 H14Z 6.4590 18.46 36.61 7.86 7.3589 RESI DMPA -1.00 ! 2,3 dimyristoyl-D-glycero-1-Phosphatidic acid ! ! R1 - CH2 ! | ! R2 - CH ! | (-) ! CH2 - PO4 - H ! ! Polar Head and glycerol backbone GROUP ! H12 ! | ATOM P PL 1.50 ! (-) O13 O12 ATOM O13 O2L -0.82 ! \ / alpha3 ATOM O14 O2L -0.82 ! P (+) ATOM O12 OHL -0.68 ! / \ alpha2 ATOM H12 HOL 0.34 ! (-) O14 O11 ATOM O11 OSLP -0.62 ! | ATOM C1 CTL2 -0.08 ! | alpha1 ATOM HA HAL2 0.09 ! HA---C1---HB ATOM HB HAL2 0.09 ! | theta1 GROUP ! | ATOM C2 CTL1 0.17 ! HS---C2-------------- ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 | ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S | ATOM H2S HAL2 0.09 ! | | GROUP ! | beta4 | ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! | HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! | O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! | C31 ATOM C32 CTL2 -0.22 ! | | 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 O12 P P O11 P O13 P O14 BOND O12 H12 O11 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 #2 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 #3 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 !IC table from IC generate, minimized geometry IC O11 P O12 H12 1.5789 105.28 179.39 105.08 0.9601 IC O12 O11 *P O13 1.5667 105.28 111.83 112.10 1.4709 IC O12 O11 *P O14 1.5667 105.28 -111.35 111.87 1.4700 IC O12 P O11 C1 1.5667 105.28 -68.74 121.14 1.4306 IC P O11 C1 C2 1.5789 121.14 94.60 111.38 1.5535 IC C2 O11 *C1 HA 1.5535 111.38 -124.61 113.12 1.1163 IC HA O11 *C1 HB 1.1163 113.12 -117.86 107.52 1.1125 IC O11 C1 C2 C3 1.4306 111.38 34.79 111.14 1.5566 IC C3 C1 *C2 O21 1.5566 111.14 119.87 110.44 1.4391 IC C3 C1 *C2 HS 1.5566 111.14 -117.42 108.74 1.1158 IC C1 C2 O21 C21 1.5535 110.44 72.92 116.07 1.3132 IC C2 O21 C21 C22 1.4391 116.07 -176.55 107.94 1.5301 IC C22 O21 *C21 O22 1.5301 107.94 -177.86 126.98 1.2166 IC O21 C21 C22 C23 1.3132 107.94 161.44 112.88 1.5461 IC C23 C21 *C22 H2R 1.5461 112.88 -121.42 107.99 1.1101 IC H2R C21 *C22 H2S 1.1101 107.99 -116.61 107.35 1.1081 IC C1 C2 C3 O31 1.5535 111.14 178.34 111.61 1.4464 IC O31 C2 *C3 HX 1.4464 111.61 -125.67 108.73 1.1145 IC HX C2 *C3 HY 1.1145 108.73 -115.18 107.65 1.1128 IC C2 C3 O31 C31 1.5566 111.61 -92.62 116.14 1.3219 IC C3 O31 C31 C32 1.4464 116.14 172.46 108.16 1.5293 IC C32 O31 *C31 O32 1.5293 108.16 179.61 127.04 1.2163 IC O31 C31 C32 C33 1.3219 108.16 -165.86 112.47 1.5442 IC C33 C31 *C32 H2X 1.5442 112.47 -121.22 107.28 1.1091 IC H2X C31 *C32 H2Y 1.1091 107.28 -117.11 108.17 1.1093 IC C21 C22 C23 C24 1.5301 112.88 -179.46 112.01 1.5353 IC C24 C22 *C23 H3R 1.5353 112.01 -122.58 110.58 1.1132 IC H3R C22 *C23 H3S 1.1132 110.58 -117.58 108.46 1.1152 IC C22 C23 C24 C25 1.5461 112.01 -76.56 113.48 1.5387 IC C25 C23 *C24 H4R 1.5387 113.48 -121.53 109.58 1.1132 IC H4R C23 *C24 H4S 1.1132 109.58 -116.31 108.08 1.1132 IC C23 C24 C25 C26 1.5353 113.48 141.29 113.06 1.5362 IC C26 C24 *C25 H5R 1.5362 113.06 -121.25 110.07 1.1126 IC H5R C24 *C25 H5S 1.1126 110.07 -116.77 108.36 1.1131 IC C24 C25 C26 C27 1.5387 113.06 -79.04 112.34 1.5366 IC C27 C25 *C26 H6R 1.5366 112.34 -120.02 109.21 1.1133 IC H6R C25 *C26 H6S 1.1133 109.21 -117.63 109.27 1.1124 IC C25 C26 C27 C28 1.5362 112.34 173.35 112.96 1.5348 IC C28 C26 *C27 H7R 1.5348 112.96 -121.40 109.06 1.1128 IC H7R C26 *C27 H7S 1.1128 109.06 -116.95 108.88 1.1129 IC C26 C27 C28 C29 1.5366 112.96 172.03 113.68 1.5380 IC C29 C27 *C28 H8R 1.5380 113.68 -121.52 109.14 1.1129 IC H8R C27 *C28 H8S 1.1129 109.14 -117.01 108.49 1.1135 IC C27 C28 C29 C210 1.5348 113.68 53.19 113.73 1.5374 IC C210 C28 *C29 H9R 1.5374 113.73 121.72 108.40 1.1126 IC H9R C28 *C29 H9S 1.1126 108.40 116.86 109.29 1.1131 IC C28 C29 C210 C211 1.5380 113.73 168.39 113.38 1.5380 IC C211 C29 *C21 H10R 7.3620 20.35 -50.22 17.35 6.2941 IC H10R C29 *C21 H10S 6.2941 17.35 60.06 12.17 5.4122 IC C29 C210 C211 C212 1.5374 113.38 -102.08 113.97 1.5389 IC C212 C210 *C21 H11R 8.2919 13.68 44.45 18.11 6.9239 IC H11R C210 *C21 H11S 6.9239 18.11 31.91 10.90 8.0810 IC C210 C211 C212 C213 1.5380 113.97 60.74 114.36 1.5347 IC C213 C211 *C21 H12R 9.1967 12.69 44.64 16.08 7.8088 IC H12R C211 *C21 H12S 7.8088 16.08 29.26 9.70 9.0362 IC C211 C212 C213 C214 1.5389 114.36 178.80 113.09 1.5310 IC C214 C212 *C21 H13R 10.2849 9.96 -37.09 14.45 8.6808 IC H13R C212 *C21 H13S 8.6808 14.45 -37.48 10.07 9.7760 IC C212 C213 C214 H14R 1.5347 113.09 179.23 110.64 1.1108 IC H14R C213 *C21 H14S 10.9911 7.12 79.61 7.64 10.9245 IC H14R C213 *C21 H14T 10.9911 7.12 38.17 12.33 9.9358 IC C31 C32 C33 C34 1.5293 112.47 -174.51 111.81 1.5321 IC C34 C32 *C33 H3X 1.5321 111.81 -121.75 109.76 1.1134 IC H3X C32 *C33 H3Y 1.1134 109.76 -117.95 109.57 1.1147 IC C32 C33 C34 C35 1.5442 111.81 -179.26 112.87 1.5358 IC C35 C33 *C34 H4X 1.5358 112.87 -121.38 108.05 1.1123 IC H4X C33 *C34 H4Y 1.1123 108.05 -116.78 109.64 1.1132 IC C33 C34 C35 C36 1.5321 112.87 -168.27 112.56 1.5361 IC C36 C34 *C35 H5X 1.5361 112.56 -121.53 108.31 1.1133 IC H5X C34 *C35 H5Y 1.1133 108.31 -117.07 109.66 1.1128 IC C34 C35 C36 C37 1.5358 112.56 78.69 112.29 1.5364 IC C37 C35 *C36 H6X 1.5364 112.29 -122.01 108.94 1.1127 IC H6X C35 *C36 H6Y 1.1127 108.94 -117.55 109.44 1.1131 IC C35 C36 C37 C38 1.5361 112.29 -168.17 113.36 1.5354 IC C38 C36 *C37 H7X 1.5354 113.36 -122.16 108.81 1.1128 IC H7X C36 *C37 H7Y 1.1128 108.81 -116.52 109.03 1.1099 IC C36 C37 C38 C39 1.5364 113.36 -173.54 113.83 1.5407 IC C39 C37 *C38 H8X 1.5407 113.83 -123.68 109.70 1.1121 IC H8X C37 *C38 H8Y 1.1121 109.70 -116.58 107.67 1.1145 IC C37 C38 C39 C310 1.5354 113.83 -73.53 116.32 1.5934 IC C310 C38 *C39 H9X 1.5934 116.32 -121.02 108.05 1.1150 IC H9X C38 *C39 H9Y 1.1150 108.05 -114.19 108.91 1.1132 IC C38 C39 C310 C311 1.5407 116.32 6.13 130.96 1.5905 IC C311 C39 *C31 H10X 7.5249 17.78 -47.48 9.72 7.8180 IC H10X C39 *C31 H10Y 7.8180 9.72 70.87 11.62 8.8894 IC C39 C310 C311 C312 1.5934 130.96 122.16 114.97 1.5461 IC C312 C310 *C31 H11X 7.0205 15.64 88.13 9.86 6.7847 IC H11X C310 *C31 H11Y 6.7847 9.86 -34.46 14.77 8.1780 IC C310 C311 C312 C313 1.5905 114.97 -94.65 115.98 1.5419 IC C313 C311 *C31 H12X 5.7287 16.69 56.04 16.50 7.0228 IC H12X C311 *C31 H12Y 7.0228 16.50 -43.96 16.17 7.8860 IC C311 C312 C313 C314 1.5461 115.98 87.01 115.71 1.5333 IC C314 C312 *C31 H13X 6.1529 21.53 -59.25 6.65 4.9479 IC H13X C312 *C31 H13Y 4.9479 6.65 125.45 14.12 5.4998 IC C312 C313 C314 H14X 1.5419 115.71 -65.51 111.33 1.1087 IC H14X C313 *C31 H14Y 6.5701 19.02 37.82 22.34 5.4586 IC H14X C313 *C31 H14Z 6.5701 19.02 49.36 15.67 7.0597 RESI DMPG -1.00 ! 2,3 dimyristoyl-D-glycero-1-Phosphatidylglycerol ! ! R1 - CH2 ! | ! R2 - CH ! | ! CH2 - PO4 - CH2 - CH(OH) - CH2OH ! ! Polar Head and glycerol backbone GROUP ! ATOM C13 CTL2 0.05 ! ATOM H13A HAL2 0.09 ! H13A ATOM H13B HAL2 0.09 ! | ATOM OC3 OHL -0.65 ! | ATOM HO3 HOL 0.42 ! H13B--C13---OC3--HO3 GROUP ! | ATOM C12 CTL1 0.14 ! | ATOM H12A HAL1 0.09 ! | ATOM OC2 OHL -0.65 ! H12A--C12---OC2--HO2 ATOM HO2 HOL 0.42 ! | 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 O12 OSLP -0.57 ! / \ alpha2 ATOM O11 OSLP -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 0.17 ! HS---C2-------------- ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 | ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S | ATOM H2S HAL2 0.09 ! | | GROUP ! | beta4 | ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! | HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! | O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! | C31 ATOM C32 CTL2 -0.22 ! | | 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 HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12 BOND HO2 OC2 OC2 C12 C12 H12A C12 C11 BOND C11 H11A C11 H11B C11 O12 O11 C1 BOND O12 P P O11 P O13 P O14 ! Glycerol Backbone BOND C1 HA C1 HB C1 C2 BOND C2 HS C2 C3 C2 O21 BOND C3 HX C3 HY C3 O31 ! Chain #2 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 #3 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 !IC table from IC generate, minimized geometry IC C13 C12 C11 O12 1.5492 112.61 39.08 112.05 1.4332 IC OC3 C13 C12 C11 1.4273 110.57 41.85 112.61 1.5531 IC OC3 C12 *C13 H13A 1.4273 110.57 -119.10 109.19 1.1121 IC OC3 C12 *C13 H13B 1.4273 110.57 122.38 109.91 1.1106 IC C12 C13 OC3 HO3 1.5492 110.57 -58.22 102.68 0.9724 IC C11 C13 *C12 OC2 1.5531 112.61 122.46 110.08 1.4233 IC OC2 C13 *C12 H12A 1.4233 110.08 118.05 108.42 1.1125 IC C13 C12 OC2 HO2 1.5492 110.08 -83.06 103.49 0.9780 IC O12 C12 *C11 H11A 1.4332 112.05 -117.95 107.12 1.1130 IC H11A C12 *C11 H11B 1.1130 107.12 -114.86 110.00 1.1169 IC C12 C11 O12 P 1.5531 112.05 98.93 120.46 1.5860 IC C11 O12 P O11 1.4332 120.46 -62.16 100.61 1.5949 IC O11 O12 *P O13 1.5949 100.61 -114.96 109.25 1.4761 IC O11 O12 *P O14 1.5949 100.61 113.98 109.18 1.4764 IC O12 P O11 C1 1.5860 100.61 -99.43 118.25 1.4319 IC P O11 C1 C2 1.5949 118.25 -175.15 110.39 1.5502 IC C2 O11 *C1 HA 1.5502 110.39 -121.33 110.79 1.1139 IC HA O11 *C1 HB 1.1139 110.79 -120.07 110.82 1.1172 IC O11 C1 C2 C3 1.4319 110.39 53.51 111.21 1.5541 IC C3 C1 *C2 O21 1.5541 111.21 119.86 109.38 1.4369 IC C3 C1 *C2 HS 1.5541 111.21 -117.66 108.61 1.1166 IC C1 C2 O21 C21 1.5502 109.38 77.93 115.26 1.3167 IC C2 O21 C21 C22 1.4369 115.26 -172.76 108.18 1.5287 IC C22 O21 *C21 O22 1.5287 108.18 -179.77 126.45 1.2185 IC O21 C21 C22 C23 1.3167 108.18 -169.25 113.11 1.5462 IC C23 C21 *C22 H2R 1.5462 113.11 122.41 107.63 1.1094 IC H2R C21 *C22 H2S 1.1094 107.63 116.57 107.12 1.1098 IC C1 C2 C3 O31 1.5502 111.21 -166.56 111.78 1.4442 IC O31 C2 *C3 HX 1.4442 111.78 -126.14 109.25 1.1143 IC HX C2 *C3 HY 1.1143 109.25 -115.50 107.44 1.1131 IC C2 C3 O31 C31 1.5541 111.78 -93.02 117.00 1.3225 IC C3 O31 C31 C32 1.4442 117.00 178.72 108.12 1.5310 IC C32 O31 *C31 O32 1.5310 108.12 178.18 126.85 1.2164 IC O31 C31 C32 C33 1.3225 108.12 -157.23 113.09 1.5449 IC C33 C31 *C32 H2X 1.5449 113.09 121.71 108.25 1.1099 IC H2X C31 *C32 H2Y 1.1099 108.25 116.97 107.26 1.1090 IC C21 C22 C23 C24 1.5287 113.11 -172.18 112.95 1.5374 IC C24 C22 *C23 H3R 1.5374 112.95 -121.90 109.32 1.1135 IC H3R C22 *C23 H3S 1.1135 109.32 -117.44 109.53 1.1153 IC C22 C23 C24 C25 1.5462 112.95 -56.90 113.51 1.5355 IC C25 C23 *C24 H4R 1.5355 113.51 -121.64 108.81 1.1132 IC H4R C23 *C24 H4S 1.1132 108.81 -117.03 108.89 1.1135 IC C23 C24 C25 C26 1.5374 113.51 -177.01 112.98 1.5358 IC C26 C24 *C25 H5R 1.5358 112.98 -120.25 109.14 1.1132 IC H5R C24 *C25 H5S 1.1132 109.14 -117.41 109.11 1.1120 IC C24 C25 C26 C27 1.5355 112.98 -173.30 113.10 1.5381 IC C27 C25 *C26 H6R 1.5381 113.10 -122.92 109.70 1.1120 IC H6R C25 *C26 H6S 1.1120 109.70 -117.15 108.04 1.1141 IC C25 C26 C27 C28 1.5358 113.10 -69.10 114.00 1.5391 IC C28 C26 *C27 H7R 1.5391 114.00 -121.38 108.86 1.1133 IC H7R C26 *C27 H7S 1.1133 108.86 -116.07 108.55 1.1131 IC C26 C27 C28 C29 1.5381 114.00 126.36 113.71 1.5381 IC C29 C27 *C28 H8R 1.5381 113.71 -122.22 109.96 1.1122 IC H8R C27 *C28 H8S 1.1122 109.96 -116.63 108.39 1.1134 IC C27 C28 C29 C210 1.5391 113.71 -71.33 113.21 1.5374 IC C210 C28 *C29 H9R 1.5374 113.21 123.08 109.33 1.1111 IC H9R C28 *C29 H9S 1.1111 109.33 116.99 108.53 1.1137 IC C28 C29 C210 C211 1.5381 113.21 -177.16 113.69 1.5373 IC C211 C29 *C21 H10R 6.7466 20.34 -53.81 9.34 5.4537 IC H10R C29 *C21 H10S 5.4537 9.34 114.37 12.24 5.7425 IC C29 C210 C211 C212 1.5374 113.69 -99.55 114.37 1.5384 IC C212 C210 *C21 H11R 6.8917 21.93 51.85 19.82 6.3258 IC H11R C210 *C21 H11S 6.3258 19.82 -8.11 11.82 7.8041 IC C210 C211 C212 C213 1.5373 114.37 63.27 114.43 1.5340 IC C213 C211 *C21 H12R 7.8244 18.59 29.82 18.40 5.9629 IC H12R C211 *C21 H12S 5.9629 18.40 25.12 16.35 7.5133 IC C211 C212 C213 C214 1.5384 114.43 175.20 112.89 1.5310 IC C214 C212 *C21 H13R 8.4144 15.48 -51.97 16.84 7.4437 IC H13R C212 *C21 H13S 7.4437 16.84 -15.01 8.47 8.7319 IC C212 C213 C214 H14R 1.5340 112.89 179.31 110.77 1.1108 IC H14R C213 *C21 H14S 9.2035 11.48 22.44 16.11 7.7219 IC H14R C213 *C21 H14T 9.2035 11.48 55.92 12.67 8.9837 IC C31 C32 C33 C34 1.5310 113.09 -178.28 111.59 1.5346 IC C34 C32 *C33 H3X 1.5346 111.59 -120.83 109.33 1.1140 IC H3X C32 *C33 H3Y 1.1140 109.33 -117.99 110.03 1.1144 IC C32 C33 C34 C35 1.5449 111.59 -174.31 113.11 1.5364 IC C35 C33 *C34 H4X 1.5364 113.11 -122.25 108.62 1.1122 IC H4X C33 *C34 H4Y 1.1122 108.62 -116.91 108.87 1.1136 IC C33 C34 C35 C36 1.5346 113.11 178.97 113.24 1.5389 IC C36 C34 *C35 H5X 1.5389 113.24 -120.22 107.97 1.1141 IC H5X C34 *C35 H5Y 1.1141 107.97 -116.72 109.51 1.1114 IC C34 C35 C36 C37 1.5364 113.24 73.83 113.88 1.5375 IC C37 C35 *C36 H6X 1.5375 113.88 -121.61 108.15 1.1135 IC H6X C35 *C36 H6Y 1.1135 108.15 -116.83 109.39 1.1129 IC C35 C36 C37 C38 1.5389 113.88 76.26 113.19 1.5381 IC C38 C36 *C37 H7X 1.5381 113.19 -122.91 109.29 1.1105 IC H7X C36 *C37 H7Y 1.1105 109.29 -116.75 109.13 1.1135 IC C36 C37 C38 C39 1.5375 113.19 -167.61 113.26 1.5378 IC C39 C37 *C38 H8X 1.5378 113.26 -121.09 107.81 1.1135 IC H8X C37 *C38 H8Y 1.1135 107.81 -116.68 110.45 1.1117 IC C37 C38 C39 C310 1.5381 113.26 100.04 113.52 1.5398 IC C310 C38 *C39 H9X 1.5398 113.52 -123.52 109.65 1.1119 IC H9X C38 *C39 H9Y 1.1119 109.65 -117.03 108.47 1.1143 IC C38 C39 C310 C311 1.5378 113.52 -60.17 114.06 1.5370 IC C311 C39 *C31 H10X 6.4738 13.56 -53.13 14.93 7.9571 IC H10X C39 *C31 H10Y 7.9571 14.93 46.49 14.58 8.6271 IC C39 C310 C311 C312 1.5398 114.06 -176.63 113.77 1.5373 IC C312 C310 *C31 H11X 6.3576 17.14 168.76 2.60 5.6838 IC H11X C310 *C31 H11Y 5.6838 2.60 -93.22 14.15 6.5946 IC C310 C311 C312 C313 1.5370 113.77 -64.55 113.62 1.5352 IC C313 C311 *C31 H12X 6.4874 22.88 53.04 18.77 5.5392 IC H12X C311 *C31 H12Y 5.5392 18.77 -5.18 16.79 7.3137 IC C311 C312 C313 C314 1.5373 113.62 -174.69 113.22 1.5307 IC C314 C312 *C31 H13X 6.7455 22.28 -48.62 15.57 7.4716 IC H13X C312 *C31 H13Y 7.4716 15.57 -1.88 19.78 5.7427 IC C312 C313 C314 H14X 1.5352 113.22 -59.68 110.52 1.1110 IC H14X C313 *C31 H14Y 7.6334 15.18 -48.36 17.66 7.1324 IC H14X C313 *C31 H14Z 7.6334 15.18 -10.75 19.60 5.9480 RESI DPPC 0.00 ! 2,3 dipalmitoyl-D-glycero-1-Phosphatidylcholine ! ! R1 - CH2 ! | (angles and atom names from Sundaralingam) ! R2 - CH ! | ! CH2 - PO4 - CH2 - CH2 - N(CH3)3 ! ! Polar Head and glycerol backbone GROUP ! H15B ATOM N NTL -0.60 ! | ATOM C13 CTL5 -0.35 ! H15A-C15-H15C ATOM H13A HL 0.25 ! | ATOM H13B HL 0.25 ! H13B | H14A ATOM H13C HL 0.25 ! | | | ATOM C14 CTL5 -0.35 !H13A-C13----N----C14-H14B (+) ATOM H14A HL 0.25 ! | | | ATOM H14B HL 0.25 ! H13C | H14C ATOM H14C HL 0.25 ! | ATOM C15 CTL5 -0.35 ! | ATOM H15A HL 0.25 ! | alpha6 ATOM H15B HL 0.25 ! | ATOM H15C HL 0.25 ! | ATOM C12 CTL2 -0.10 ! H12A--C12---H12B ATOM H12A HL 0.25 ! | ATOM H12B HL 0.25 ! | 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 OSLP -0.57 ! / \ alpha2 ATOM O12 OSLP -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 0.17 ! HS---C2- - - - - - - ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S ATOM H2S HAL2 0.09 ! | | GROUP ! beta4 ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! C31 ATOM C32 CTL2 -0.22 ! | | 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 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 CTL3 -0.27 ! | ATOM H16R HAL3 0.09 ! H16R---C216--H16S | ATOM H16S HAL3 0.09 ! | ATOM H16T HAL3 0.09 ! H16T | 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 N C13 N C14 N C15 BOND C13 H13A C13 H13B C13 H13C BOND C14 H14A C14 H14B C14 H14C BOND C15 H15A C15 H15B C15 H15C BOND N C12 BOND C12 H12A C12 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 #2 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 C215 BOND C215 H15R C215 H15S C215 C216 BOND C216 H16R C216 H16S C216 H16T ! Chain #3 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 !IC table from IC generate, minimized geometry IC C13 N C12 C11 1.4954 110.61 57.30 116.86 1.5411 IC C15 N C12 C11 1.4975 109.67 -179.96 116.86 1.5411 IC C13 C12 *N C14 1.4954 110.61 -119.72 108.04 1.5030 IC C13 C12 *N C15 1.4954 110.61 122.74 109.67 1.4975 IC C12 N C13 H13A 1.5222 110.61 -177.62 111.18 1.0811 IC H13A N *C13 H13B 1.0811 111.18 119.00 109.33 1.0870 IC H13A N *C13 H13C 1.0811 111.18 -122.05 111.32 1.0813 IC C12 N C14 H14A 1.5222 108.04 55.75 111.02 1.0953 IC H14A N *C14 H14B 1.0953 111.02 123.86 113.88 1.0740 IC H14A N *C14 H14C 1.0953 111.02 -112.40 110.25 1.0937 IC C12 N C15 H15A 1.5222 109.67 176.85 110.89 1.0820 IC H15A N *C15 H15B 1.0820 110.89 121.48 111.48 1.0813 IC H15A N *C15 H15C 1.0820 110.89 -118.74 109.66 1.0876 IC C11 N *C12 H12A 1.5411 116.86 -126.39 111.90 1.0787 IC H12A N *C12 H12B 1.0787 111.90 -116.29 108.17 1.0973 IC N C12 C11 O12 1.5222 116.86 127.40 108.21 1.4230 IC O12 C12 *C11 H11A 1.4230 108.21 -123.09 113.27 1.1137 IC H11A C12 *C11 H11B 1.1137 113.27 -118.71 109.20 1.1129 IC C12 C11 O12 P 1.5411 108.21 -68.07 118.42 1.5874 IC C11 O12 P O11 1.4230 118.42 -166.83 104.01 1.5775 IC O11 O12 *P O13 1.5775 104.01 117.90 108.15 1.4792 IC O11 O12 *P O14 1.5775 104.01 -117.24 106.77 1.4822 IC O12 P O11 C1 1.5874 104.01 178.48 118.38 1.4312 IC P O11 C1 C2 1.5775 118.38 167.50 110.65 1.5505 IC C2 O11 *C1 HA 1.5505 110.65 -119.12 111.48 1.1171 IC HA O11 *C1 HB 1.1171 111.48 -120.88 110.00 1.1145 IC O11 C1 C2 C3 1.4312 110.65 176.57 110.77 1.5573 IC C3 C1 *C2 O21 1.5573 110.77 120.75 108.04 1.4418 !defines S chirality IC C3 C1 *C2 HS 1.5573 110.77 -118.27 106.63 1.1170 !defines S chirality IC C1 C2 O21 C21 1.5505 108.04 147.09 115.01 1.3179 IC C2 O21 C21 C22 1.4418 115.01 179.22 108.80 1.5292 IC C22 O21 *C21 O22 1.5292 108.80 -178.84 126.50 1.2187 IC O21 C21 C22 C23 1.3179 108.80 -177.42 111.91 1.5450 IC C23 C21 *C22 H2R 1.5450 111.91 -121.60 107.88 1.1091 IC H2R C21 *C22 H2S 1.1091 107.88 -117.29 107.69 1.1091 IC C1 C2 C3 O31 1.5505 110.77 174.77 112.55 1.4433 IC O31 C2 *C3 HX 1.4433 112.55 -118.38 106.64 1.1128 IC HX C2 *C3 HY 1.1128 106.64 -115.20 109.46 1.1144 IC C2 C3 O31 C31 1.5573 112.55 88.07 115.30 1.3310 IC C3 O31 C31 C32 1.4433 115.30 -172.19 108.29 1.5287 IC C32 O31 *C31 O32 1.5287 108.29 -179.12 125.69 1.2167 IC O31 C31 C32 C33 1.3310 108.29 -167.41 113.60 1.5449 IC C33 C31 *C32 H2X 1.5449 113.60 -121.15 107.11 1.1105 IC H2X C31 *C32 H2Y 1.1105 107.11 -116.79 108.04 1.1091 IC C21 C22 C23 C24 1.5292 111.91 176.40 112.78 1.5339 IC C24 C22 *C23 H3R 1.5339 112.78 -120.84 109.53 1.1148 IC H3R C22 *C23 H3S 1.1148 109.53 -117.51 109.55 1.1144 IC C22 C23 C24 C25 1.5450 112.78 -179.42 112.02 1.5348 IC C25 C23 *C24 H4R 1.5348 112.02 -121.40 109.42 1.1129 IC H4R C23 *C24 H4S 1.1129 109.42 -117.70 109.09 1.1132 IC C23 C24 C25 C26 1.5339 112.02 177.20 113.15 1.5345 IC C26 C24 *C25 H5R 1.5345 113.15 -121.11 108.85 1.1137 IC H5R C24 *C25 H5S 1.1137 108.85 -117.08 109.10 1.1133 IC C24 C25 C26 C27 1.5348 113.15 -179.00 112.16 1.5349 IC C27 C25 *C26 H6R 1.5349 112.16 -121.50 109.37 1.1128 IC H6R C25 *C26 H6S 1.1128 109.37 -117.60 108.99 1.1133 IC C25 C26 C27 C28 1.5345 112.16 177.46 113.03 1.5345 IC C28 C26 *C27 H7R 1.5345 113.03 -121.07 108.86 1.1136 IC H7R C26 *C27 H7S 1.1136 108.86 -117.16 109.14 1.1132 IC C26 C27 C28 C29 1.5349 113.03 -178.73 112.29 1.5348 IC C29 C27 *C28 H8R 1.5348 112.29 -121.53 109.34 1.1129 IC H8R C27 *C28 H8S 1.1129 109.34 -117.54 108.99 1.1133 IC C27 C28 C29 C210 1.5345 112.29 177.77 112.89 1.5345 IC C210 C28 *C29 H9R 1.5345 112.89 -121.06 108.89 1.1135 IC H9R C28 *C29 H9S 1.1135 108.89 -117.23 109.16 1.1131 IC C28 C29 C210 C211 1.5348 112.89 -178.85 112.40 1.5348 IC C211 C29 *C210 H10R 1.5348 112.40 -121.51 109.29 1.1130 IC H10R C29 *C210 H10S 1.1130 109.29 -117.49 109.00 1.1133 IC C29 C210 C211 C212 1.5345 112.40 178.16 112.78 1.5345 IC C212 C210 *C211 H11R 1.5345 112.78 -121.11 108.96 1.1135 IC H11R C210 *C211 H11S 1.1135 108.96 -117.30 109.16 1.1131 IC C210 C211 C212 C213 1.5348 112.78 -179.23 112.49 1.5347 IC C213 C211 *C212 H12R 1.5347 112.49 -121.45 109.24 1.1130 IC H12R C211 *C212 H12S 1.1130 109.24 -117.45 109.03 1.1133 IC C211 C212 C213 C214 1.5345 112.49 178.82 112.71 1.5347 IC C214 C212 *C213 H13R 1.5347 112.71 -121.19 109.01 1.1133 IC H13R C212 *C213 H13S 1.1133 109.01 -117.33 109.14 1.1131 IC C212 C213 C214 C215 1.5347 112.71 -179.59 112.61 1.5341 IC C215 C213 *C214 H14R 1.5341 112.61 -121.38 109.18 1.1131 IC H14R C213 *C214 H14S 1.1131 109.18 -117.39 109.09 1.1133 IC C213 C214 C215 C216 1.5347 112.61 179.60 113.33 1.5309 IC C216 C214 *C215 H15R 1.5309 113.33 -121.65 108.72 1.1142 IC H15R C214 *C215 H15S 1.1142 108.72 -116.62 108.76 1.1141 IC C214 C215 C216 H16R 1.5341 113.33 -59.94 110.45 1.1113 IC H16R C215 *C216 H16S 1.1113 110.45 119.88 110.47 1.1113 IC H16R C215 *C216 H16T 1.1113 110.45 -120.04 110.63 1.1112 IC C31 C32 C33 C34 1.5287 113.60 179.68 111.12 1.5341 IC C34 C32 *C33 H3X 1.5341 111.12 -120.80 109.72 1.1137 IC H3X C32 *C33 H3Y 1.1137 109.72 -118.17 109.87 1.1142 IC C32 C33 C34 C35 1.5449 111.12 -176.44 113.54 1.5344 IC C35 C33 *C34 H4X 1.5344 113.54 -121.87 109.02 1.1135 IC H4X C33 *C34 H4Y 1.1135 109.02 -117.04 108.81 1.1137 IC C33 C34 C35 C36 1.5341 113.54 178.53 111.77 1.5349 IC C36 C34 *C35 H5X 1.5349 111.77 -120.78 109.03 1.1132 IC H5X C34 *C35 H5Y 1.1132 109.03 -117.69 109.50 1.1128 IC C34 C35 C36 C37 1.5344 111.77 -176.24 113.37 1.5344 IC C37 C35 *C36 H6X 1.5344 113.37 -122.00 109.13 1.1132 IC H6X C35 *C36 H6Y 1.1132 109.13 -117.05 108.69 1.1137 IC C35 C36 C37 C38 1.5349 113.37 177.81 111.98 1.5349 IC C38 C36 *C37 H7X 1.5349 111.98 -120.73 108.96 1.1133 IC H7X C36 *C37 H7Y 1.1133 108.96 -117.64 109.48 1.1127 IC C36 C37 C38 C39 1.5344 111.98 -176.74 113.17 1.5344 IC C39 C37 *C38 H8X 1.5344 113.17 -121.93 109.18 1.1131 IC H8X C37 *C38 H8Y 1.1131 109.18 -117.13 108.74 1.1137 IC C37 C38 C39 C310 1.5349 113.17 177.75 112.16 1.5348 IC C310 C38 *C39 H9X 1.5348 112.16 -120.81 108.99 1.1133 IC H9X C38 *C39 H9Y 1.1133 108.99 -117.58 109.40 1.1128 IC C38 C39 C310 C311 1.5344 112.16 -177.62 113.02 1.5345 IC C311 C39 *C310 H10X 1.5345 113.02 -121.78 109.17 1.1131 IC H10X C39 *C310 H10Y 1.1131 109.17 -117.21 108.84 1.1136 IC C39 C310 C311 C312 1.5348 113.02 178.36 112.30 1.5348 IC C312 C310 *C311 H11X 1.5348 112.30 -120.94 109.01 1.1133 IC H11X C310 *C311 H11Y 1.1133 109.01 -117.52 109.31 1.1129 IC C310 C311 C312 C313 1.5345 112.30 -178.23 112.89 1.5345 IC C313 C311 *C312 H12X 1.5345 112.89 -121.63 109.15 1.1131 IC H12X C311 *C312 H12Y 1.1131 109.15 -117.28 108.93 1.1135 IC C311 C312 C313 C314 1.5348 112.89 178.95 112.43 1.5350 IC C314 C312 *C313 H13X 1.5350 112.43 -121.07 109.04 1.1133 IC H13X C312 *C313 H13Y 1.1133 109.04 -117.48 109.23 1.1130 IC C312 C313 C314 C315 1.5345 112.43 -178.86 112.82 1.5338 IC C315 C313 *C314 H14X 1.5338 112.82 -121.48 109.14 1.1132 IC H14X C313 *C314 H14Y 1.1132 109.14 -117.32 109.05 1.1133 IC C313 C314 C315 C316 1.5350 112.82 179.62 113.25 1.5310 IC C316 C314 *C315 H15X 1.5310 113.25 -121.59 108.75 1.1141 IC H15X C314 *C315 H15Y 1.1141 108.75 -116.70 108.80 1.1140 IC C314 C315 C316 H16X 1.5338 113.25 -59.74 110.45 1.1114 IC H16X C315 *C316 H16Y 1.1114 110.45 119.85 110.46 1.1113 IC H16X C315 *C316 H16Z 1.1114 110.45 -120.06 110.62 1.1112 RESI DPPE 0.00 ! 2,3 dipalmitoyl-D-glycero-1-Phosphatidylethanolamine ! ! R1 - CH2 ! | (angles and atom names from Sundaralingam) ! R2 - CH ! | ! CH2 - PO4 - CH2 - CH2 - NH3 ! ! Polar Head and glycerol backbone GROUP ! ATOM N NH3L -0.30 ! HN2 ATOM HN1 HCL 0.33 ! | ATOM HN2 HCL 0.33 ! (+) HN1---N---HN3 ATOM HN3 HCL 0.33 ! | ATOM C12 CTL2 0.13 ! | ATOM H12A HAL2 0.09 ! H12A--C12---H12B ATOM H12B HAL2 0.09 ! | 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 OSLP -0.57 ! / \ alpha2 ATOM O12 OSLP -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 0.17 ! HS---C2- - - - - - - ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S ATOM H2S HAL2 0.09 ! | | GROUP ! beta4 ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! C31 ATOM C32 CTL2 -0.22 ! | | 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 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 CTL3 -0.27 ! | ATOM H16R HAL3 0.09 ! H16R---C216--H16S | ATOM H16S HAL3 0.09 ! | ATOM H16T HAL3 0.09 ! H16T | 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 N HN1 N HN2 N HN3 N C12 BOND C12 H12A C12 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 #2 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 C215 BOND C215 H15R C215 H15S C215 C216 BOND C216 H16R C216 H16S C216 H16T ! Chain #3 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 !IC table from IC generate, minimized geometry IC N C12 C11 O12 1.5057 110.97 -62.47 110.71 1.4270 IC HN1 C12 *N HN2 1.0638 106.70 113.19 110.24 1.0543 IC HN1 C12 *N HN3 1.0638 106.70 -120.35 114.80 1.0324 IC HN1 N C12 C11 1.0638 106.70 3.91 110.97 1.5406 IC C11 N *C12 H12A 1.5406 110.97 122.22 108.24 1.1075 IC H12A N *C12 H12B 1.1075 108.24 118.08 107.49 1.1112 IC O12 C12 *C11 H11A 1.4270 110.71 -118.29 108.33 1.1146 IC H11A C12 *C11 H11B 1.1146 108.33 -116.10 110.62 1.1176 IC C12 C11 O12 P 1.5406 110.71 100.57 121.92 1.5871 IC C11 O12 P O11 1.4270 121.92 -154.88 102.25 1.5814 IC O11 O12 *P O13 1.5814 102.25 -118.56 109.16 1.4678 IC O11 O12 *P O14 1.5814 102.25 113.09 104.81 1.4835 IC O12 P O11 C1 1.5871 102.25 -23.47 121.99 1.4280 IC P O11 C1 C2 1.5814 121.99 89.21 111.06 1.5474 IC C2 O11 *C1 HA 1.5474 111.06 -123.17 112.41 1.1160 IC HA O11 *C1 HB 1.1160 112.41 -117.95 108.85 1.1130 IC O11 C1 C2 C3 1.4280 111.06 58.02 110.50 1.5580 IC C3 C1 *C2 O21 1.5580 110.50 122.15 107.35 1.4388 IC C3 C1 *C2 HS 1.5580 110.50 -117.62 106.68 1.1147 IC C1 C2 O21 C21 1.5474 107.35 146.88 114.92 1.3210 IC C2 O21 C21 C22 1.4388 114.92 -171.74 110.19 1.5316 IC C22 O21 *C21 O22 1.5316 110.19 176.46 125.87 1.2200 IC O21 C21 C22 C23 1.3210 110.19 -31.58 115.14 1.5479 IC C23 C21 *C22 H2R 1.5479 115.14 -122.28 107.22 1.1099 IC H2R C21 *C22 H2S 1.1099 107.22 -116.10 106.69 1.1099 IC C1 C2 C3 O31 1.5474 110.50 -179.86 113.76 1.4446 IC O31 C2 *C3 HX 1.4446 113.76 -119.55 106.72 1.1128 IC HX C2 *C3 HY 1.1128 106.72 -114.85 108.93 1.1152 IC C2 C3 O31 C31 1.5580 113.76 80.37 115.81 1.3230 IC C3 O31 C31 C32 1.4446 115.81 177.76 109.41 1.5249 IC C32 O31 *C31 O32 1.5249 109.41 -178.66 126.04 1.2219 IC O31 C31 C32 C33 1.3230 109.41 -162.24 111.90 1.5452 IC C33 C31 *C32 H2X 1.5452 111.90 120.83 108.03 1.1097 IC H2X C31 *C32 H2Y 1.1097 108.03 117.34 107.97 1.1097 IC C21 C22 C23 C24 1.5316 115.14 172.56 111.78 1.5351 IC C24 C22 *C23 H3R 1.5351 111.78 -120.43 110.86 1.1141 IC H3R C22 *C23 H3S 1.1141 110.86 -118.29 108.87 1.1110 IC C22 C23 C24 C25 1.5479 111.78 175.20 114.13 1.5388 IC C25 C23 *C24 H4R 1.5388 114.13 -122.15 109.40 1.1117 IC H4R C23 *C24 H4S 1.1117 109.40 -116.51 108.51 1.1140 IC C23 C24 C25 C26 1.5351 114.13 -66.85 114.10 1.5388 IC C26 C24 *C25 H5R 1.5388 114.10 -119.38 107.26 1.1154 IC H5R C24 *C25 H5S 1.1154 107.26 -116.50 110.11 1.1114 IC C24 C25 C26 C27 1.5388 114.10 100.57 113.97 1.5381 IC C27 C25 *C26 H6R 1.5381 113.97 -124.26 109.29 1.1102 IC H6R C25 *C26 H6S 1.1102 109.29 -116.46 108.45 1.1145 IC C25 C26 C27 C28 1.5388 113.97 -177.48 113.00 1.5388 IC C28 C26 *C27 H7R 1.5388 113.00 -120.02 107.81 1.1143 IC H7R C26 *C27 H7S 1.1143 107.81 -116.70 110.61 1.1095 IC C26 C27 C28 C29 1.5381 113.00 73.51 114.48 1.5394 IC C29 C27 *C28 H8R 1.5394 114.48 121.55 109.10 1.1131 IC H8R C27 *C28 H8S 1.1131 109.10 116.45 108.17 1.1129 IC C27 C28 C29 C210 1.5388 114.48 75.29 113.06 1.5373 IC C210 C28 *C29 H9R 1.5373 113.06 119.46 108.33 1.1143 IC H9R C28 *C29 H9S 1.1143 108.33 117.04 110.12 1.1106 IC C28 C29 C210 C211 1.5394 113.06 -179.99 113.53 1.5392 IC C211 C29 *C21 H10R 5.7263 24.45 -52.33 19.56 6.4218 IC H10R C29 *C21 H10S 6.4218 19.56 -7.26 16.47 4.6680 IC C29 C210 C211 C212 1.5373 113.53 107.52 113.66 1.5393 IC C212 C210 *C21 H11R 4.5647 26.89 25.24 19.43 6.4275 IC H11R C210 *C21 H11S 6.4275 19.43 -49.66 19.34 6.3953 IC C210 C211 C212 C213 1.5392 113.66 -67.51 114.71 1.5372 IC C213 C211 *C21 H12R 3.9020 22.44 -113.11 15.60 4.0036 IC H12R C211 *C21 H12S 4.0036 15.60 51.31 22.29 5.1729 IC C211 C212 C213 C214 1.5393 114.71 -73.19 113.34 1.5359 IC C214 C212 *C21 H13R 5.1258 30.02 -21.12 24.58 3.1078 IC H13R C212 *C21 H13S 3.1078 24.58 67.39 28.08 3.7253 IC C212 C213 C214 C215 1.5372 113.34 179.89 113.82 1.5359 IC C215 C213 *C21 H14R 5.2338 28.21 -55.53 17.24 5.5482 IC H14R C213 *C21 H14S 5.5482 17.24 78.44 8.05 5.9707 IC C213 C214 C215 C216 1.5359 113.82 -66.88 113.92 1.5311 IC C216 C214 *C21 H15R 5.3823 28.19 -53.75 25.03 4.6187 IC H15R C214 *C21 H15S 4.6187 25.03 9.17 18.56 6.2799 IC C214 C215 C216 H16R 1.5359 113.92 -178.32 110.68 1.1109 IC H16R C215 *C21 H16S 5.8584 21.81 48.56 19.67 6.2163 IC H16R C215 *C21 H16T 5.8584 21.81 34.57 24.54 4.5432 IC C31 C32 C33 C34 1.5249 111.90 173.88 112.09 1.5326 IC C34 C32 *C33 H3X 1.5326 112.09 121.48 110.07 1.1135 IC H3X C32 *C33 H3Y 1.1135 110.07 118.51 109.64 1.1148 IC C32 C33 C34 C35 1.5452 112.09 -177.02 112.91 1.5371 IC C35 C33 *C34 H4X 1.5371 112.91 -122.36 108.99 1.1120 IC H4X C33 *C34 H4Y 1.1120 108.99 -117.01 109.04 1.1140 IC C33 C34 C35 C36 1.5326 112.91 177.47 112.62 1.5375 IC C36 C34 *C35 H5X 1.5375 112.62 -119.93 108.27 1.1141 IC H5X C34 *C35 H5Y 1.1141 108.27 -117.45 110.11 1.1117 IC C34 C35 C36 C37 1.5371 112.62 73.42 113.16 1.5383 IC C37 C35 *C36 H6X 1.5383 113.16 -122.28 107.64 1.1110 IC H6X C35 *C36 H6Y 1.1110 107.64 -116.60 109.48 1.1132 IC C35 C36 C37 C38 1.5375 113.16 -173.58 114.67 1.5422 IC C38 C36 *C37 H7X 1.5422 114.67 -121.06 108.09 1.1138 IC H7X C36 *C37 H7Y 1.1138 108.09 -115.65 109.43 1.1074 IC C36 C37 C38 C39 1.5383 114.67 60.50 116.34 1.5430 IC C39 C37 *C38 H8X 1.5430 116.34 -120.51 107.04 1.1150 IC H8X C37 *C38 H8Y 1.1150 107.04 -115.94 109.39 1.1128 IC C37 C38 C39 C310 1.5422 116.34 81.64 116.19 1.5424 IC C310 C38 *C39 H9X 1.5424 116.19 118.69 107.12 1.1159 IC H9X C38 *C39 H9Y 1.1159 107.12 115.61 110.64 1.1092 IC C38 C39 C310 C311 1.5430 116.19 -62.61 115.21 1.5371 IC C311 C39 *C31 H10X 7.2268 16.24 34.33 13.86 8.9713 IC H10X C39 *C31 H10Y 8.9713 13.86 -48.51 13.27 9.2942 IC C39 C310 C311 C312 1.5424 115.21 -160.44 113.61 1.5376 IC C312 C310 *C31 H11X 7.5244 17.04 -67.94 12.19 7.1444 IC H11X C310 *C31 H11Y 7.1444 12.19 116.65 2.95 6.3634 IC C310 C311 C312 C313 1.5371 113.61 100.82 114.93 1.5418 IC C313 C311 *C31 H12X 7.1363 20.81 -28.85 12.13 8.6337 IC H12X C311 *C31 H12Y 8.6337 12.13 -24.87 17.15 7.2190 IC C311 C312 C313 C314 1.5376 114.93 -70.22 115.41 1.5381 IC C314 C312 *C31 H13X 8.0163 18.95 -52.25 16.37 7.5529 IC H13X C312 *C31 H13Y 7.5529 16.37 30.89 13.81 6.0545 IC C312 C313 C314 C315 1.5418 115.41 92.50 114.00 1.5357 IC C315 C313 *C31 H14X 7.5706 19.91 -46.93 13.27 8.3565 IC H14X C313 *C31 H14Y 8.3565 13.27 57.02 8.44 8.9732 IC C313 C314 C315 C316 1.5381 114.00 178.22 113.12 1.5307 IC C316 C314 *C31 H15X 8.7835 16.73 -10.98 13.46 6.6927 IC H15X C314 *C31 H15Y 6.6927 13.46 54.64 15.58 7.4175 IC C314 C315 C316 H16X 1.5357 113.12 60.42 110.36 1.1113 IC H16X C315 *C31 H16Y 9.6613 4.19 -21.95 13.28 8.6928 IC H16X C315 *C31 H16Z 9.6613 4.19 -77.33 10.61 9.1221 RESI DPPS -1.00 ! 2,3 dipalmitoyl-D-glycero-1-Phosphatidylserine ! ! R1 - CH2 ! | (-) ! R2 - CH CO2 ! | (-) | (+) ! CH2 - PO4 - CH2 - CH - NH3 ! ! Polar Head and glycerol backbone GROUP ! ATOM N NH3L -0.30 ! HN2 ATOM HN1 HCL 0.33 ! | ATOM HN2 HCL 0.33 ! | ATOM HN3 HCL 0.33 ! | ATOM C12 CTL1 0.21 ! (+) HN1---N---HN3 ATOM H12A HBL 0.10 ! | GROUP ! | O13A (-) ATOM C13 CCL 0.34 ! | || ATOM O13A OCL -0.67 ! H12A--C12----C13---O13B ATOM O13B OCL -0.67 ! | 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 O12 OSLP -0.57 ! / \ alpha2 ATOM O11 OSLP -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 0.17 ! HS---C2-------------- ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 | ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S | ATOM H2S HAL2 0.09 ! | | GROUP ! | beta4 | ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! | HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! | O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! | C31 ATOM C32 CTL2 -0.22 ! | | 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 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 CTL3 -0.27 ! | ATOM H16R HAL3 0.09 ! H16R---C216--H16S | ATOM H16S HAL3 0.09 ! | ATOM H16T HAL3 0.09 ! H16T | 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 N HN1 N HN2 N HN3 N C12 BOND O13B C13 C13 C12 DOUBLE C13 O13A BOND C12 H12A C12 C11 C1 O11 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 BOND C2 HS C2 C3 C2 O21 BOND C3 HX C3 HY C3 O31 ! Chain #2 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 C215 BOND C215 H15R C215 H15S C215 C216 BOND C216 H16R C216 H16S C216 H16T ! Chain #3 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 C13 C12 O13B O13A !IC table from IC generate, minimized geometry IC N C12 C11 O12 1.4892 109.79 -66.07 111.86 1.4332 IC N C12 C13 O13B 1.4892 108.30 177.11 118.01 1.2553 IC HN1 C12 *N HN2 1.0293 111.95 119.77 101.90 1.0502 IC HN1 C12 *N HN3 1.0293 111.95 -122.92 108.25 1.0597 IC HN1 N C12 C11 1.0293 111.95 127.72 109.79 1.5597 IC C11 N *C12 C13 1.5597 109.79 122.24 108.30 1.5440 IC C13 N *C12 H12A 1.5440 108.30 117.18 109.21 1.0794 IC O13B C12 *C13 O13A 1.2553 118.01 -178.54 118.17 1.2648 IC O12 C12 *C11 H11A 1.4332 111.86 -118.46 107.28 1.1149 IC H11A C12 *C11 H11B 1.1149 107.28 -115.37 110.30 1.1160 IC C12 C11 O12 P 1.5597 111.86 94.99 122.93 1.5835 IC C11 O12 P O11 1.4332 122.93 -142.74 101.19 1.5825 IC O11 O12 *P O13 1.5825 101.19 -116.49 110.28 1.4734 IC O11 O12 *P O14 1.5825 101.19 112.69 106.84 1.4821 IC O12 P O11 C1 1.5835 101.19 -39.85 119.07 1.4288 IC P O11 C1 C2 1.5825 119.07 -174.92 110.29 1.5511 IC C2 O11 *C1 HA 1.5511 110.29 -120.67 110.89 1.1147 IC HA O11 *C1 HB 1.1147 110.89 -120.35 110.50 1.1166 IC O11 C1 C2 C3 1.4288 110.29 48.35 111.17 1.5568 IC C3 C1 *C2 O21 1.5568 111.17 120.41 109.13 1.4417 IC C3 C1 *C2 HS 1.5568 111.17 -117.26 108.54 1.1162 IC C1 C2 O21 C21 1.5511 109.13 74.41 113.96 1.3221 IC C2 O21 C21 C22 1.4417 113.96 -167.99 109.53 1.5272 IC C22 O21 *C21 O22 1.5272 109.53 -179.65 126.21 1.2174 IC O21 C21 C22 C23 1.3221 109.53 64.25 112.68 1.5472 IC C23 C21 *C22 H2R 1.5472 112.68 -121.83 108.11 1.1086 IC H2R C21 *C22 H2S 1.1086 108.11 -117.26 107.11 1.1097 IC C1 C2 C3 O31 1.5511 111.17 -177.57 112.74 1.4497 IC O31 C2 *C3 HX 1.4497 112.74 -119.77 106.93 1.1126 IC HX C2 *C3 HY 1.1126 106.93 -114.79 109.26 1.1151 IC C2 C3 O31 C31 1.5568 112.74 84.35 114.46 1.3283 IC C3 O31 C31 C32 1.4497 114.46 -179.97 109.38 1.5308 IC C32 O31 *C31 O32 1.5308 109.38 179.93 126.01 1.2155 IC O31 C31 C32 C33 1.3283 109.38 -170.84 111.34 1.5485 IC C33 C31 *C32 H2X 1.5485 111.34 121.61 108.40 1.1087 IC H2X C31 *C32 H2Y 1.1087 108.40 117.43 107.14 1.1088 IC C21 C22 C23 C24 1.5272 112.68 175.56 111.73 1.5363 IC C24 C22 *C23 H3R 1.5363 111.73 -120.81 110.11 1.1145 IC H3R C22 *C23 H3S 1.1145 110.11 -117.48 109.04 1.1116 IC C22 C23 C24 C25 1.5472 111.73 173.71 114.56 1.5410 IC C25 C23 *C24 H4R 1.5410 114.56 -123.15 109.70 1.1117 IC H4R C23 *C24 H4S 1.1117 109.70 -116.25 107.41 1.1147 IC C23 C24 C25 C26 1.5363 114.56 -101.06 113.88 1.5404 IC C26 C24 *C25 H5R 1.5404 113.88 -117.91 107.22 1.1152 IC H5R C24 *C25 H5S 1.1152 107.22 -116.69 110.63 1.1112 IC C24 C25 C26 C27 1.5410 113.88 78.48 113.78 1.5359 IC C27 C25 *C26 H6R 1.5359 113.78 -122.82 108.25 1.1113 IC H6R C25 *C26 H6S 1.1113 108.25 -116.47 109.24 1.1134 IC C25 C26 C27 C28 1.5404 113.78 -167.71 114.19 1.5391 IC C28 C26 *C27 H7R 1.5391 114.19 -122.39 108.82 1.1132 IC H7R C26 *C27 H7S 1.1132 108.82 -116.22 109.45 1.1093 IC C26 C27 C28 C29 1.5359 114.19 63.84 114.54 1.5407 IC C29 C27 *C28 H8R 1.5407 114.54 -123.40 109.69 1.1120 IC H8R C27 *C28 H8S 1.1120 109.69 -116.61 107.71 1.1148 IC C27 C28 C29 C210 1.5391 114.54 47.95 113.52 1.5387 IC C210 C28 *C29 H9R 1.5387 113.52 121.39 108.13 1.1124 IC H9R C28 *C29 H9S 1.1124 108.13 116.73 109.70 1.1119 IC C28 C29 C210 C211 1.5407 113.52 163.36 114.10 1.5371 IC C211 C29 *C21 H10R 6.4029 22.05 -57.44 14.61 5.3325 IC H10R C29 *C21 H10S 5.3325 14.61 103.70 10.12 4.9740 IC C29 C210 C211 C212 1.5387 114.10 -103.31 113.12 1.5385 IC C212 C210 *C21 H11R 6.8707 21.06 49.29 21.37 5.9018 IC H11R C210 *C21 H11S 5.9018 21.37 6.40 12.59 7.3666 IC C210 C211 C212 C213 1.5371 113.12 64.11 114.92 1.5375 IC C213 C211 *C21 H12R 7.9157 17.01 58.55 15.73 7.4795 IC H12R C211 *C21 H12S 7.4795 15.73 -29.21 19.67 6.0830 IC C211 C212 C213 C214 1.5385 114.92 72.92 113.24 1.5357 IC C214 C212 *C21 H13R 9.2399 7.09 23.37 16.22 7.6363 IC H13R C212 *C21 H13S 7.6363 16.22 48.45 12.87 8.2194 IC C212 C213 C214 C215 1.5375 113.24 179.54 113.61 1.5368 IC C215 C213 *C21 H14R 10.3725 4.79 -62.68 11.93 9.1709 IC H14R C213 *C21 H14S 9.1709 11.93 -59.77 8.46 9.6559 IC C213 C214 C215 C216 1.5357 113.61 -60.55 114.65 1.5327 IC C216 C214 *C21 H15R 10.8653 11.50 -58.65 11.55 10.1771 IC H15R C214 *C21 H15S 10.1771 11.55 -14.52 4.14 11.2725 IC C214 C215 C216 H16R 1.5368 114.65 -175.03 110.26 1.1114 IC H16R C215 *C21 H16S 11.8086 8.52 8.95 12.18 10.1775 IC H16R C215 *C21 H16T 11.8086 8.52 49.95 10.86 11.1647 IC C31 C32 C33 C34 1.5308 111.34 -178.05 114.31 1.5377 IC C34 C32 *C33 H3X 1.5377 114.31 121.43 109.27 1.1154 IC H3X C32 *C33 H3Y 1.1154 109.27 116.81 109.17 1.1147 IC C32 C33 C34 C35 1.5485 114.31 61.00 113.22 1.5352 IC C35 C33 *C34 H4X 1.5352 113.22 -122.19 109.81 1.1134 IC H4X C33 *C34 H4Y 1.1134 109.81 -117.41 108.08 1.1148 IC C33 C34 C35 C36 1.5377 113.22 167.33 113.42 1.5371 IC C36 C34 *C35 H5X 1.5371 113.42 -121.19 109.26 1.1136 IC H5X C34 *C35 H5Y 1.1136 109.26 -117.18 108.56 1.1100 IC C34 C35 C36 C37 1.5352 113.42 170.70 113.15 1.5402 IC C37 C35 *C36 H6X 1.5402 113.15 -122.74 110.16 1.1113 IC H6X C35 *C36 H6Y 1.1113 110.16 -116.48 107.91 1.1132 IC C35 C36 C37 C38 1.5371 113.15 -107.42 114.17 1.5413 IC C38 C36 *C37 H7X 1.5413 114.17 -119.83 108.30 1.1143 IC H7X C36 *C37 H7Y 1.1143 108.30 -116.34 109.57 1.1116 IC C36 C37 C38 C39 1.5402 114.17 57.75 115.11 1.5391 IC C39 C37 *C38 H8X 1.5391 115.11 -120.86 107.77 1.1143 IC H8X C37 *C38 H8Y 1.1143 107.77 -116.36 109.13 1.1127 IC C37 C38 C39 C310 1.5413 115.11 66.40 114.23 1.5367 IC C310 C38 *C39 H9X 1.5367 114.23 120.97 108.85 1.1133 IC H9X C38 *C39 H9Y 1.1133 108.85 116.45 108.65 1.1110 IC C38 C39 C310 C311 1.5391 114.23 -179.12 113.89 1.5404 IC C311 C39 *C31 H10X 6.2934 21.31 -47.35 17.01 7.4132 IC H10X C39 *C31 H10Y 7.4132 17.01 -17.22 15.51 5.7158 IC C39 C310 C311 C312 1.5367 113.89 58.71 114.22 1.5404 IC C312 C310 *C31 H11X 5.3241 22.48 -57.41 19.30 6.1883 IC H11X C310 *C31 H11Y 6.1883 19.30 38.38 16.93 7.3078 IC C310 C311 C312 C313 1.5404 114.22 -99.82 114.24 1.5395 IC C313 C311 *C31 H12X 6.2651 23.77 33.63 13.80 4.5403 IC H12X C311 *C31 H12Y 4.5403 13.80 -82.82 17.81 4.9762 IC C311 C312 C313 C314 1.5404 114.24 -73.49 113.17 1.5370 IC C314 C312 *C31 H13X 7.3031 15.08 73.86 14.00 6.9234 IC H13X C312 *C31 H13Y 6.9234 14.00 -34.30 21.82 5.8233 IC C312 C313 C314 C315 1.5395 113.17 -176.13 113.94 1.5364 IC C315 C313 *C31 H14X 8.3780 11.68 -41.53 18.01 6.9121 IC H14X C313 *C31 H14Y 6.9121 18.01 -38.94 11.56 7.9207 IC C313 C314 C315 C316 1.5370 113.94 -63.79 114.35 1.5316 IC C316 C314 *C31 H15X 9.2795 11.54 -49.87 15.35 8.0230 IC H15X C314 *C31 H15Y 8.0230 15.35 -34.00 8.38 9.1060 IC C314 C315 C316 H16X 1.5364 114.35 -176.22 110.44 1.1109 IC H16X C315 *C31 H16Y 10.1379 8.04 22.11 14.30 8.8264 IC H16X C315 *C31 H16Z 10.1379 8.04 64.08 10.71 9.7633 RESI DPPA -1.00 ! 2,3 dipalmitoyl--D-glycero-1-Phosphatidic acid ! ! R1 - CH2 ! | ! R2 - CH ! | (-) ! CH2 - PO4 - H ! ! Polar Head and glycerol backbone GROUP ! H12 ! | ATOM P PL 1.50 ! (-) O13 O12 ATOM O13 O2L -0.82 ! \ / alpha3 ATOM O14 O2L -0.82 ! P (+) ATOM O12 OHL -0.68 ! / \ alpha2 ATOM H12 HOL 0.34 ! (-) O14 O11 ATOM O11 OSLP -0.62 ! | ATOM C1 CTL2 -0.08 ! | alpha1 ATOM HA HAL2 0.09 ! HA---C1---HB ATOM HB HAL2 0.09 ! | theta1 GROUP ! | ATOM C2 CTL1 0.17 ! HS---C2-------------- ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 | ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S | ATOM H2S HAL2 0.09 ! | | GROUP ! | beta4 | ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! | HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! | O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! | C31 ATOM C32 CTL2 -0.22 ! | | 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 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 CTL3 -0.27 ! | ATOM H16R HAL3 0.09 ! H16R---C216--H16S | ATOM H16S HAL3 0.09 ! | ATOM H16T HAL3 0.09 ! H16T | 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 O12 P P O11 P O13 P O14 BOND O12 H12 O11 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 #2 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 C215 BOND C215 H15R C215 H15S C215 C216 BOND C216 H16R C216 H16S C216 H16T ! Chain #3 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 !IC table from IC generate, minimized geometry IC O11 P O12 H12 1.5816 105.94 -176.82 105.36 0.9597 IC O12 O11 *P O13 1.5645 105.94 112.01 111.41 1.4721 IC O12 O11 *P O14 1.5645 105.94 -112.18 111.94 1.4702 IC O12 P O11 C1 1.5645 105.94 -71.73 118.23 1.4314 IC P O11 C1 C2 1.5816 118.23 -173.42 110.42 1.5524 IC C2 O11 *C1 HA 1.5524 110.42 -121.50 111.27 1.1146 IC HA O11 *C1 HB 1.1146 111.27 -120.30 110.09 1.1174 IC O11 C1 C2 C3 1.4314 110.42 32.62 110.59 1.5581 IC C3 C1 *C2 O21 1.5581 110.59 120.14 109.54 1.4411 IC C3 C1 *C2 HS 1.5581 110.59 -117.28 108.89 1.1154 IC C1 C2 O21 C21 1.5524 109.54 71.21 114.13 1.3179 IC C2 O21 C21 C22 1.4411 114.13 -165.28 109.22 1.5267 IC C22 O21 *C21 O22 1.5267 109.22 -179.94 126.59 1.2185 IC O21 C21 C22 C23 1.3179 109.22 58.08 112.19 1.5464 IC C23 C21 *C22 H2R 1.5464 112.19 -121.68 108.09 1.1086 IC H2R C21 *C22 H2S 1.1086 108.09 -117.42 107.19 1.1092 IC C1 C2 C3 O31 1.5524 110.59 168.87 113.51 1.4480 IC O31 C2 *C3 HX 1.4480 113.51 -119.34 106.36 1.1130 IC HX C2 *C3 HY 1.1130 106.36 -114.69 109.13 1.1153 IC C2 C3 O31 C31 1.5581 113.51 77.85 114.96 1.3223 IC C3 O31 C31 C32 1.4480 114.96 179.20 108.72 1.5297 IC C32 O31 *C31 O32 1.5297 108.72 -179.17 126.48 1.2160 IC O31 C31 C32 C33 1.3223 108.72 -172.45 111.89 1.5463 IC C33 C31 *C32 H2X 1.5463 111.89 120.98 107.64 1.1092 IC H2X C31 *C32 H2Y 1.1092 107.64 117.26 107.98 1.1084 IC C21 C22 C23 C24 1.5267 112.19 175.92 112.10 1.5352 IC C24 C22 *C23 H3R 1.5352 112.10 -121.22 110.20 1.1144 IC H3R C22 *C23 H3S 1.1144 110.20 -117.09 109.01 1.1131 IC C22 C23 C24 C25 1.5464 112.10 169.42 113.73 1.5400 IC C25 C23 *C24 H4R 1.5400 113.73 -122.22 109.52 1.1125 IC H4R C23 *C24 H4S 1.1125 109.52 -116.54 107.92 1.1137 IC C23 C24 C25 C26 1.5352 113.73 -105.46 113.19 1.5398 IC C26 C24 *C25 H5R 1.5398 113.19 -118.95 107.96 1.1143 IC H5R C24 *C25 H5S 1.1143 107.96 -116.97 110.17 1.1121 IC C24 C25 C26 C27 1.5400 113.19 71.19 113.63 1.5373 IC C27 C25 *C26 H6R 1.5373 113.63 -122.19 107.57 1.1111 IC H6R C25 *C26 H6S 1.1111 107.57 -116.44 109.54 1.1126 IC C25 C26 C27 C28 1.5398 113.63 -162.37 114.47 1.5405 IC C28 C26 *C27 H7R 1.5405 114.47 -122.52 108.53 1.1133 IC H7R C26 *C27 H7S 1.1133 108.53 -115.83 109.51 1.1083 IC C26 C27 C28 C29 1.5373 114.47 65.65 114.87 1.5417 IC C29 C27 *C28 H8R 1.5417 114.87 -122.39 108.61 1.1125 IC H8R C27 *C28 H8S 1.1125 108.61 -116.27 108.57 1.1124 IC C27 C28 C29 C210 1.5405 114.87 57.11 115.92 1.5430 IC C210 C28 *C29 H9R 1.5430 115.92 123.11 109.07 1.1124 IC H9R C28 *C29 H9S 1.1124 109.07 115.74 108.00 1.1127 IC C28 C29 C210 C211 1.5417 115.92 78.72 114.95 1.5410 IC C211 C29 *C21 H10R 6.0413 22.61 59.73 18.34 6.0913 IC H10R C29 *C21 H10S 6.0913 18.34 -12.50 7.26 4.6601 IC C29 C210 C211 C212 1.5430 114.95 -116.06 115.09 1.5417 IC C212 C210 *C21 H11R 5.1474 27.10 40.81 19.33 6.4028 IC H11R C210 *C21 H11S 6.4028 19.33 -47.54 16.08 7.0023 IC C210 C211 C212 C213 1.5410 115.09 81.88 115.76 1.5376 IC C213 C211 *C21 H12R 5.3783 25.57 56.67 21.01 5.7167 IC H12R C211 *C21 H12S 5.7167 21.01 1.43 11.63 4.1102 IC C211 C212 C213 C214 1.5417 115.76 62.94 113.89 1.5364 IC C214 C212 *C21 H13R 6.9012 18.22 21.04 24.57 4.9886 IC H13R C212 *C21 H13S 4.9886 24.57 -50.12 24.50 5.1220 IC C212 C213 C214 C215 1.5376 113.89 176.97 112.59 1.5336 IC C215 C213 *C21 H14R 7.4931 12.95 -117.36 6.07 7.4528 IC H14R C213 *C21 H14S 7.4528 6.07 -142.25 8.62 7.3321 IC C213 C214 C215 C216 1.5364 112.59 -179.50 113.24 1.5310 IC C216 C214 *C21 H15R 9.0163 10.48 19.44 17.53 7.1907 IC H15R C214 *C21 H15S 7.1907 17.53 -48.83 17.21 7.3148 IC C214 C215 C216 H16R 1.5336 113.24 -179.96 110.42 1.1113 IC H16R C215 *C21 H16S 9.5324 5.29 -140.37 6.28 9.4718 IC H16R C215 *C21 H16T 9.5324 5.29 115.15 7.56 9.3749 IC C31 C32 C33 C34 1.5297 111.89 175.33 112.45 1.5336 IC C34 C32 *C33 H3X 1.5336 112.45 122.11 109.85 1.1138 IC H3X C32 *C33 H3Y 1.1138 109.85 117.51 109.20 1.1151 IC C32 C33 C34 C35 1.5463 112.45 -176.15 112.80 1.5368 IC C35 C33 *C34 H4X 1.5368 112.80 -122.23 109.26 1.1118 IC H4X C33 *C34 H4Y 1.1118 109.26 -117.24 108.46 1.1133 IC C33 C34 C35 C36 1.5336 112.80 172.61 113.83 1.5396 IC C36 C34 *C35 H5X 1.5396 113.83 -119.92 107.88 1.1145 IC H5X C34 *C35 H5Y 1.1145 107.88 -116.73 109.60 1.1120 IC C34 C35 C36 C37 1.5368 113.83 69.29 114.47 1.5406 IC C37 C35 *C36 H6X 1.5406 114.47 -123.10 108.54 1.1122 IC H6X C35 *C36 H6Y 1.1122 108.54 -115.84 108.55 1.1136 IC C35 C36 C37 C38 1.5396 114.47 -126.05 113.77 1.5406 IC C38 C36 *C37 H7X 1.5406 113.77 -120.41 108.14 1.1139 IC H7X C36 *C37 H7Y 1.1139 108.14 -116.16 109.81 1.1106 IC C36 C37 C38 C39 1.5406 113.77 69.90 114.03 1.5380 IC C39 C37 *C38 H8X 1.5380 114.03 -121.39 108.10 1.1134 IC H8X C37 *C38 H8Y 1.1134 108.10 -116.87 109.43 1.1126 IC C37 C38 C39 C310 1.5406 114.03 75.43 113.42 1.5362 IC C310 C38 *C39 H9X 1.5362 113.42 120.82 109.22 1.1130 IC H9X C38 *C39 H9Y 1.1130 109.22 116.90 109.06 1.1105 IC C38 C39 C310 C311 1.5380 113.42 -162.61 114.37 1.5390 IC C311 C39 *C31 H10X 5.8375 21.27 -28.85 16.15 7.6495 IC H10X C39 *C31 H10Y 7.6495 16.15 -32.50 18.11 6.2888 IC C39 C310 C311 C312 1.5362 114.37 -60.29 115.32 1.5386 IC C312 C310 *C31 H11X 6.6466 22.60 -54.13 18.78 6.0145 IC H11X C310 *C31 H11Y 6.0145 18.78 47.30 11.65 4.7624 IC C310 C311 C312 C313 1.5390 115.32 92.00 113.74 1.5392 IC C313 C311 *C31 H12X 6.4082 23.72 -51.80 18.18 6.7026 IC H12X C311 *C31 H12Y 6.7026 18.18 36.79 9.70 7.7005 IC C311 C312 C313 C314 1.5386 113.74 172.94 113.77 1.5392 IC C314 C312 *C31 H13X 7.5107 19.80 50.20 19.05 6.6388 IC H13X C312 *C31 H13Y 6.6388 19.05 -40.41 16.81 5.4015 IC C312 C313 C314 C315 1.5392 113.77 96.33 114.54 1.5394 IC C315 C313 *C31 H14X 8.8064 7.46 -27.12 16.78 7.2510 IC H14X C313 *C31 H14Y 7.2510 16.78 -49.46 13.25 7.8478 IC C313 C314 C315 C316 1.5392 114.54 -61.20 115.22 1.5318 IC C316 C314 *C31 H15X 9.5613 10.75 -63.75 12.84 8.7045 IC H15X C314 *C31 H15Y 8.7045 12.84 -43.72 4.79 9.5540 IC C314 C315 C316 H16X 1.5394 115.22 -176.13 110.54 1.1109 IC H16X C315 *C31 H16Y 10.5468 7.86 6.42 13.91 9.0878 IC H16X C315 *C31 H16Z 10.5468 7.86 51.47 11.93 9.8230 RESI DPPG -1.00 ! 2,3 dipalmitoyl-D-glycero-1-Phosphatidylglycerol ! ! R1 - CH2 ! | ! R2 - CH ! | ! CH2 - PO4 - CH2 - CH(OH) - CH2OH ! ! Polar Head and glycerol backbone GROUP ! ATOM C13 CTL2 0.05 ! ATOM H13A HAL2 0.09 ! H13A ATOM H13B HAL2 0.09 ! | ATOM OC3 OHL -0.65 ! | ATOM HO3 HOL 0.42 ! H13B--C13---OC3--HO3 GROUP ! | ATOM C12 CTL1 0.14 ! | ATOM H12A HAL1 0.09 ! | ATOM OC2 OHL -0.65 ! H12A--C12---OC2--HO2 ATOM HO2 HOL 0.42 ! | 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 O12 OSLP -0.57 ! / \ alpha2 ATOM O11 OSLP -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 0.17 ! HS---C2-------------- ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 | ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S | ATOM H2S HAL2 0.09 ! | | GROUP ! | beta4 | ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! | HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! | O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! | C31 ATOM C32 CTL2 -0.22 ! | | 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 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 CTL3 -0.27 ! | ATOM H16R HAL3 0.09 ! H16R---C216--H16S | ATOM H16S HAL3 0.09 ! | ATOM H16T HAL3 0.09 ! H16T | 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 HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12 BOND HO2 OC2 OC2 C12 C12 H12A C12 C11 BOND C11 H11A C11 H11B C11 O12 O11 C1 BOND O12 P P O11 P O13 P O14 ! Glycerol Backbone BOND C1 HA C1 HB C1 C2 BOND C2 HS C2 C3 C2 O21 BOND C3 HX C3 HY C3 O31 ! Chain #2 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 C215 BOND C215 H15R C215 H15S C215 C216 BOND C216 H16R C216 H16S C216 H16T ! Chain #3 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 !IC table from IC generate, minimized geometry IC C13 C12 C11 O12 1.5516 113.86 177.39 110.94 1.4329 IC OC3 C13 C12 C11 1.4279 111.62 -65.28 113.86 1.5470 IC OC3 C12 *C13 H13A 1.4279 111.62 121.64 109.30 1.1114 IC OC3 C12 *C13 H13B 1.4279 111.62 -120.05 108.33 1.1124 IC C12 C13 OC3 HO3 1.5516 111.62 -33.25 102.56 0.9680 IC C11 C13 *C12 OC2 1.5470 113.86 121.19 110.87 1.4235 IC OC2 C13 *C12 H12A 1.4235 110.87 118.76 108.06 1.1153 IC C13 C12 OC2 HO2 1.5516 110.87 -162.63 100.60 0.9696 IC O12 C12 *C11 H11A 1.4329 110.94 -119.23 108.49 1.1130 IC H11A C12 *C11 H11B 1.1130 108.49 -115.94 109.18 1.1161 IC C12 C11 O12 P 1.5470 110.94 93.63 120.04 1.5904 IC C11 O12 P O11 1.4329 120.04 -164.47 101.59 1.5892 IC O11 O12 *P O13 1.5892 101.59 -114.60 108.45 1.4755 IC O11 O12 *P O14 1.5892 101.59 115.63 108.70 1.4781 IC O12 P O11 C1 1.5904 101.59 -27.62 118.80 1.4303 IC P O11 C1 C2 1.5892 118.80 -158.81 110.93 1.5511 IC C2 O11 *C1 HA 1.5511 110.93 -121.63 110.24 1.1129 IC HA O11 *C1 HB 1.1129 110.24 -120.25 111.14 1.1186 IC O11 C1 C2 C3 1.4303 110.93 40.46 111.05 1.5560 IC C3 C1 *C2 O21 1.5560 111.05 119.58 109.27 1.4407 IC C3 C1 *C2 HS 1.5560 111.05 -118.08 109.07 1.1154 IC C1 C2 O21 C21 1.5511 109.27 68.77 114.61 1.3180 IC C2 O21 C21 C22 1.4407 114.61 -162.88 109.06 1.5280 IC C22 O21 *C21 O22 1.5280 109.06 179.13 126.56 1.2166 IC O21 C21 C22 C23 1.3180 109.06 53.17 112.18 1.5469 IC C23 C21 *C22 H2R 1.5469 112.18 -121.75 108.04 1.1082 IC H2R C21 *C22 H2S 1.1082 108.04 -117.37 107.14 1.1094 IC C1 C2 C3 O31 1.5511 111.05 170.57 112.26 1.4479 IC O31 C2 *C3 HX 1.4479 112.26 -118.84 106.67 1.1132 IC HX C2 *C3 HY 1.1132 106.67 -115.02 109.54 1.1151 IC C2 C3 O31 C31 1.5560 112.26 81.50 114.74 1.3253 IC C3 O31 C31 C32 1.4479 114.74 -173.33 108.08 1.5332 IC C32 O31 *C31 O32 1.5332 108.08 179.61 126.15 1.2144 IC O31 C31 C32 C33 1.3253 108.08 -177.04 113.81 1.5470 IC C33 C31 *C32 H2X 1.5470 113.81 120.66 106.88 1.1097 IC H2X C31 *C32 H2Y 1.1097 106.88 116.70 107.98 1.1088 IC C21 C22 C23 C24 1.5280 112.18 176.06 112.34 1.5342 IC C24 C22 *C23 H3R 1.5342 112.34 -121.17 110.08 1.1143 IC H3R C22 *C23 H3S 1.1143 110.08 -117.33 109.19 1.1136 IC C22 C23 C24 C25 1.5469 112.34 172.23 113.38 1.5396 IC C25 C23 *C24 H4R 1.5396 113.38 -121.91 109.32 1.1126 IC H4R C23 *C24 H4S 1.1126 109.32 -116.59 108.35 1.1133 IC C23 C24 C25 C26 1.5342 113.38 -110.46 113.02 1.5385 IC C26 C24 *C25 H5R 1.5385 113.02 -119.35 108.07 1.1142 IC H5R C24 *C25 H5S 1.1142 108.07 -116.98 110.21 1.1123 IC C24 C25 C26 C27 1.5396 113.02 71.03 113.93 1.5386 IC C27 C25 *C26 H6R 1.5386 113.93 -122.08 107.49 1.1113 IC H6R C25 *C26 H6S 1.1113 107.49 -115.96 109.74 1.1126 IC C25 C26 C27 C28 1.5385 113.93 -147.59 113.65 1.5384 IC C28 C26 *C27 H7R 1.5384 113.65 -122.39 108.56 1.1131 IC H7R C26 *C27 H7S 1.1131 108.56 -116.03 110.04 1.1090 IC C26 C27 C28 C29 1.5386 113.65 71.07 114.17 1.5413 IC C29 C27 *C28 H8R 1.5413 114.17 -122.30 108.62 1.1126 IC H8R C27 *C28 H8S 1.1126 108.62 -116.50 108.97 1.1126 IC C27 C28 C29 C210 1.5384 114.17 63.16 115.43 1.5418 IC C210 C28 *C29 H9R 1.5418 115.43 121.54 108.37 1.1128 IC H9R C28 *C29 H9S 1.1128 108.37 116.25 109.17 1.1117 IC C28 C29 C210 C211 1.5413 115.43 63.77 114.21 1.5383 IC C211 C29 *C21 H10R 5.7002 24.22 61.29 19.31 5.4148 IC H10R C29 *C21 H10S 5.4148 19.31 -45.05 6.15 4.1763 IC C29 C210 C211 C212 1.5418 114.21 -100.84 113.98 1.5369 IC C212 C210 *C21 H11R 5.2218 28.62 50.44 22.04 5.7557 IC H11R C210 *C21 H11S 5.7557 22.04 -37.21 14.50 6.7798 IC C210 C211 C212 C213 1.5383 113.98 -177.16 114.12 1.5399 IC C213 C211 *C21 H12R 6.2275 24.49 -10.79 18.11 4.1637 IC H12R C211 *C21 H12S 4.1637 18.11 -40.97 22.34 5.4886 IC C211 C212 C213 C214 1.5369 114.12 -62.39 113.99 1.5381 IC C214 C212 *C21 H13R 7.6683 7.46 34.04 19.37 6.2621 IC H13R C212 *C21 H13S 6.2621 19.37 -51.02 19.78 6.1349 IC C212 C213 C214 C215 1.5399 113.99 100.10 113.99 1.5357 IC C215 C213 *C21 H14R 8.5188 9.30 155.53 5.65 8.2786 IC H14R C213 *C21 H14S 8.2786 5.65 -74.03 12.62 7.7720 IC C213 C214 C215 C216 1.5381 113.99 -177.56 112.99 1.5303 IC C216 C214 *C21 H15R 9.9341 7.78 -54.23 13.51 8.6789 IC H15R C214 *C21 H15S 8.6789 13.51 47.42 15.44 8.1446 IC C214 C215 C216 H16R 1.5357 112.99 60.73 110.35 1.1114 IC H16R C215 *C21 H16S 10.0022 9.94 -71.95 4.09 10.5937 IC H16R C215 *C21 H16T 10.0022 9.94 70.49 6.25 10.4440 IC C31 C32 C33 C34 1.5332 113.81 -69.76 113.48 1.5379 IC C34 C32 *C33 H3X 1.5379 113.48 -120.04 107.81 1.1134 IC H3X C32 *C33 H3Y 1.1134 107.81 -116.77 110.11 1.1132 IC C32 C33 C34 C35 1.5470 113.48 -174.70 113.05 1.5388 IC C35 C33 *C34 H4X 1.5388 113.05 -119.75 108.33 1.1150 IC H4X C33 *C34 H4Y 1.1150 108.33 -117.08 109.89 1.1110 IC C33 C34 C35 C36 1.5379 113.05 78.95 113.54 1.5371 IC C36 C34 *C35 H5X 1.5371 113.54 -121.79 108.12 1.1132 IC H5X C34 *C35 H5Y 1.1132 108.12 -116.65 109.34 1.1131 IC C34 C35 C36 C37 1.5388 113.54 79.35 112.97 1.5380 IC C37 C35 *C36 H6X 1.5380 112.97 -122.73 108.56 1.1104 IC H6X C35 *C36 H6Y 1.1104 108.56 -116.99 109.20 1.1133 IC C35 C36 C37 C38 1.5371 112.97 -169.78 113.78 1.5391 IC C38 C36 *C37 H7X 1.5391 113.78 -121.49 108.40 1.1136 IC H7X C36 *C37 H7Y 1.1136 108.40 -116.03 109.71 1.1109 IC C36 C37 C38 C39 1.5380 113.78 63.43 114.72 1.5407 IC C39 C37 *C38 H8X 1.5407 114.72 -122.16 108.70 1.1128 IC H8X C37 *C38 H8Y 1.1128 108.70 -116.71 108.42 1.1134 IC C37 C38 C39 C310 1.5391 114.72 57.40 113.74 1.5377 IC C310 C38 *C39 H9X 1.5377 113.74 121.23 108.61 1.1128 IC H9X C38 *C39 H9Y 1.1128 108.61 116.24 109.15 1.1087 IC C38 C39 C310 C311 1.5407 113.74 177.22 114.38 1.5396 IC C311 C39 *C31 H10X 6.7302 21.15 -51.66 12.25 5.4275 IC H10X C39 *C31 H10Y 5.4275 12.25 -2.84 17.29 7.1341 IC C39 C310 C311 C312 1.5377 114.38 98.32 114.24 1.5401 IC C312 C310 *C31 H11X 5.7098 23.45 8.45 15.08 7.6585 IC H11X C310 *C31 H11Y 7.6585 15.08 -47.85 17.43 7.1025 IC C310 C311 C312 C313 1.5396 114.24 -72.50 116.35 1.5390 IC C313 C311 *C31 H12X 5.6215 22.21 -78.42 9.29 4.7736 IC H12X C311 *C31 H12Y 4.7736 9.29 19.65 18.78 6.2615 IC C311 C312 C313 C314 1.5401 116.35 -73.79 114.08 1.5401 IC C314 C312 *C31 H13X 7.0335 20.16 38.94 22.48 5.4367 IC H13X C312 *C31 H13Y 5.4367 22.48 -52.01 21.71 4.9428 IC C312 C313 C314 C315 1.5390 114.08 98.09 114.78 1.5367 IC C315 C313 *C31 H14X 8.0336 8.09 -74.65 14.63 7.0784 IC H14X C313 *C31 H14Y 7.0784 14.63 -65.72 8.61 7.5607 IC C313 C314 C315 C316 1.5401 114.78 70.46 113.76 1.5324 IC C316 C314 *C31 H15X 7.9760 18.37 14.50 5.89 9.0340 IC H15X C314 *C31 H15Y 9.0340 5.89 40.94 14.15 8.1542 IC C314 C315 C316 H16X 1.5367 113.76 178.55 110.62 1.1105 IC H16X C315 *C31 H16Y 8.9048 13.62 -43.76 15.54 8.1029 IC H16X C315 *C31 H16Z 8.9048 13.62 0.25 15.11 7.1178 RESI DSPC 0.00 ! 2,3 distearoyl-D-glycero-1-Phosphatidylcholine ! ! R1 - CH2 ! | (angles and atom names from Sundaralingam) ! R2 - CH ! | ! CH2 - PO4 - CH2 - CH2 - N(CH3)3 ! ! Polar Head and glycerol backbone GROUP ! H15B ATOM N NTL -0.60 ! | ATOM C13 CTL5 -0.35 ! H15A-C15-H15C ATOM H13A HL 0.25 ! | ATOM H13B HL 0.25 ! H13B | H14A ATOM H13C HL 0.25 ! | | | ATOM C14 CTL5 -0.35 !H13A-C13----N----C14-H14B (+) ATOM H14A HL 0.25 ! | | | ATOM H14B HL 0.25 ! H13C | H14C ATOM H14C HL 0.25 ! | ATOM C15 CTL5 -0.35 ! | ATOM H15A HL 0.25 ! | alpha6 ATOM H15B HL 0.25 ! | ATOM H15C HL 0.25 ! | ATOM C12 CTL2 -0.10 ! H12A--C12---H12B ATOM H12A HL 0.25 ! | ATOM H12B HL 0.25 ! | 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 OSLP -0.57 ! / \ alpha2 ATOM O12 OSLP -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 0.17 ! HS---C2- - - - - - - ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S ATOM H2S HAL2 0.09 ! | | GROUP ! beta4 ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! C31 ATOM C32 CTL2 -0.22 ! | | 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 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 CTL2 -0.18 ! | ATOM H16X HAL2 0.09 ! H16X---C316--H16Y ATOM H16Y HAL2 0.09 ! | GROUP ! ATOM C317 CTL2 -0.18 ! | ATOM H17X HAL2 0.09 ! H17X---C317--H17Y ATOM H17Y HAL2 0.09 ! | GROUP ! ATOM C318 CTL3 -0.27 ! | ATOM H18X HAL3 0.09 ! H18X---C318--H18Y ATOM H18Y HAL3 0.09 ! | ATOM H18Z HAL3 0.09 ! H18Z ! Polar Head BOND N C13 N C14 N C15 BOND C13 H13A C13 H13B C13 H13C BOND C14 H14A C14 H14B C14 H14C BOND C15 H15A C15 H15B C15 H15C BOND N C12 BOND C12 H12A C12 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 #2 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 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 #3 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 C317 BOND C317 H17X C317 H17Y C317 C318 BOND C318 H18X C318 H18Y C318 H18Z IMPR C21 O21 C22 O22 C31 O31 C32 O32 !IC table from IC generate, minimized geometry IC C13 N C12 C11 1.4955 110.70 -56.80 116.85 1.5412 IC C13 C12 *N C14 1.4955 110.70 -122.78 109.57 1.4976 IC C13 C12 *N C15 1.4955 110.70 119.79 108.07 1.5033 IC C12 N C13 H13A 1.5226 110.70 58.81 109.31 1.0869 IC H13A N *C13 H13B 1.0869 109.31 -118.98 111.34 1.0812 IC H13A N *C13 H13C 1.0869 109.31 118.94 111.15 1.0812 IC C12 N C14 H14A 1.5226 109.57 61.55 111.51 1.0812 IC H14A N *C14 H14B 1.0812 111.51 -119.73 109.64 1.0879 IC H14A N *C14 H14C 1.0812 111.51 121.59 110.93 1.0818 IC C12 N C15 H15A 1.5226 108.07 -179.78 113.90 1.0739 IC H15A N *C15 H15B 1.0739 113.90 -123.64 110.27 1.0942 IC H15A N *C15 H15C 1.0739 113.90 123.94 111.08 1.0953 IC C11 N *C12 H12A 1.5412 116.85 -117.44 108.15 1.0975 IC H12A N *C12 H12B 1.0975 108.15 -116.18 111.87 1.0788 IC N C12 C11 O12 1.5226 116.85 -127.15 108.28 1.4233 IC O12 C12 *C11 H11A 1.4233 108.28 -118.23 109.14 1.1127 IC H11A C12 *C11 H11B 1.1127 109.14 -118.67 113.18 1.1138 IC C12 C11 O12 P 1.5412 108.28 68.39 118.29 1.5879 IC C11 O12 P O11 1.4233 118.29 167.38 103.42 1.5759 IC O11 O12 *P O13 1.5759 103.42 -118.26 108.05 1.4788 IC O11 O12 *P O14 1.5759 103.42 116.47 106.46 1.4811 IC O12 P O11 C1 1.5879 103.42 52.34 120.65 1.4314 IC P O11 C1 C2 1.5759 120.65 108.46 110.89 1.5522 IC C2 O11 *C1 HA 1.5522 110.89 -124.25 114.00 1.1163 IC HA O11 *C1 HB 1.1163 114.00 -118.44 107.67 1.1130 IC O11 C1 C2 C3 1.4314 110.89 35.51 110.44 1.5598 IC C3 C1 *C2 O21 1.5598 110.44 120.20 109.63 1.4412 IC C3 C1 *C2 HS 1.5598 110.44 -117.26 109.38 1.1161 IC C1 C2 O21 C21 1.5522 109.63 73.45 114.76 1.3198 IC C2 O21 C21 C22 1.4412 114.76 -174.95 108.98 1.5271 IC C22 O21 *C21 O22 1.5271 108.98 -179.21 126.54 1.2165 IC O21 C21 C22 C23 1.3198 108.98 69.17 112.12 1.5454 IC C23 C21 *C22 H2R 1.5454 112.12 -120.86 107.49 1.1097 IC H2R C21 *C22 H2S 1.1097 107.49 -117.26 107.96 1.1085 IC C1 C2 C3 O31 1.5522 110.44 158.49 113.28 1.4449 IC O31 C2 *C3 HX 1.4449 113.28 -118.50 106.51 1.1127 IC HX C2 *C3 HY 1.1127 106.51 -115.10 109.35 1.1145 IC C2 C3 O31 C31 1.5598 113.28 76.61 115.36 1.3217 IC C3 O31 C31 C32 1.4449 115.36 -172.28 108.03 1.5292 IC C32 O31 *C31 O32 1.5292 108.03 178.61 126.37 1.2165 IC O31 C31 C32 C33 1.3217 108.03 -171.00 113.43 1.5450 IC C33 C31 *C32 H2X 1.5450 113.43 122.58 108.40 1.1090 IC H2X C31 *C32 H2Y 1.1090 108.40 116.71 106.78 1.1104 IC C21 C22 C23 C24 1.5271 112.12 69.99 112.82 1.5359 IC C24 C22 *C23 H3R 1.5359 112.82 119.77 107.99 1.1130 IC H3R C22 *C23 H3S 1.1130 107.99 116.99 110.26 1.1137 IC C22 C23 C24 C25 1.5454 112.82 -176.22 114.43 1.5405 IC C25 C23 *C24 H4R 1.5405 114.43 -122.37 109.02 1.1132 IC H4R C23 *C24 H4S 1.1132 109.02 -116.84 108.99 1.1144 IC C23 C24 C25 C26 1.5359 114.43 -62.74 114.59 1.5386 IC C26 C24 *C25 H5R 1.5386 114.59 -119.80 107.07 1.1148 IC H5R C24 *C25 H5S 1.1148 107.07 -116.11 110.00 1.1120 IC C24 C25 C26 C27 1.5405 114.59 95.68 113.38 1.5385 IC C27 C25 *C26 H6R 1.5385 113.38 -124.77 109.24 1.1094 IC H6R C25 *C26 H6S 1.1094 109.24 -116.24 108.54 1.1145 IC C25 C26 C27 C28 1.5386 113.38 -174.63 114.01 1.5386 IC C28 C26 *C27 H7R 1.5386 114.01 -120.04 107.07 1.1147 IC H7R C26 *C27 H7S 1.1147 107.07 -116.29 110.97 1.1103 IC C26 C27 C28 C29 1.5385 114.01 96.11 114.10 1.5403 IC C29 C27 *C28 H8R 1.5403 114.10 -125.01 110.20 1.1112 IC H8R C27 *C28 H8S 1.1112 110.20 -116.63 107.50 1.1156 IC C27 C28 C29 C210 1.5386 114.10 -70.59 114.34 1.5367 IC C210 C28 *C29 H9R 1.5367 114.34 123.15 108.85 1.1111 IC H9R C28 *C29 H9S 1.1111 108.85 116.35 108.32 1.1138 IC C28 C29 C210 C211 1.5403 114.34 -176.59 113.89 1.5391 IC C211 C29 *C21 H10R 7.1231 20.94 42.49 14.87 5.5936 IC H10R C29 *C21 H10S 5.5936 14.87 10.84 17.04 7.3386 IC C29 C210 C211 C212 1.5367 113.89 -98.43 114.36 1.5411 IC C212 C210 *C21 H11R 6.2296 22.93 34.20 15.26 7.6660 IC H11R C210 *C21 H11S 7.6660 15.26 -53.30 13.69 7.9695 IC C210 C211 C212 C213 1.5391 114.36 67.22 115.66 1.5396 IC C213 C211 *C21 H12R 5.7976 20.12 51.93 17.64 6.9765 IC H12R C211 *C21 H12S 6.9765 17.64 28.99 12.82 5.4620 IC C211 C212 C213 C214 1.5411 115.66 59.27 115.02 1.5394 IC C214 C212 *C21 H13R 7.1149 21.13 35.81 19.89 5.4204 IC H13R C212 *C21 H13S 5.4204 19.89 -60.20 19.14 5.1386 IC C212 C213 C214 C215 1.5396 115.02 55.26 113.95 1.5372 IC C215 C213 *C21 H14R 8.2302 7.12 -58.84 15.96 7.0385 IC H14R C213 *C21 H14S 7.0385 15.96 -56.69 10.60 7.5967 IC C213 C214 C215 C216 1.5394 113.95 168.57 113.50 1.5392 IC C216 C214 *C21 H15R 9.4760 7.13 34.44 15.27 7.9557 IC H15R C214 *C21 H15S 7.9557 15.27 48.78 11.46 8.6265 IC C214 C215 C216 C217 1.5372 113.50 58.84 114.80 1.5388 IC C217 C215 *C21 H16R 10.1942 10.61 97.74 4.71 10.2620 IC H16R C215 *C21 H16S 10.2620 4.71 -36.58 12.30 9.3186 IC C215 C216 C217 C218 1.5392 114.80 58.51 114.57 1.5326 IC C218 C216 *C21 H17R 10.7326 12.86 60.03 7.85 11.1201 IC H17R C216 *C21 H17S 11.1201 7.85 -11.50 13.03 9.6379 IC C216 C217 C218 H18R 1.5388 114.57 176.51 110.53 1.1110 IC H18R C217 *C21 H18S 11.4218 9.61 -56.04 9.75 11.3848 IC H18R C217 *C21 H18T 11.4218 9.61 -27.02 12.39 9.9809 IC C31 C32 C33 C34 1.5292 113.43 -170.28 111.21 1.5332 IC C34 C32 *C33 H3X 1.5332 111.21 120.10 110.03 1.1147 IC H3X C32 *C33 H3Y 1.1147 110.03 118.23 109.81 1.1132 IC C32 C33 C34 C35 1.5450 111.21 -176.05 113.54 1.5351 IC C35 C33 *C34 H4X 1.5351 113.54 -121.74 108.36 1.1123 IC H4X C33 *C34 H4Y 1.1123 108.36 -116.85 109.27 1.1133 IC C33 C34 C35 C36 1.5332 113.54 -173.08 112.41 1.5369 IC C36 C34 *C35 H5X 1.5369 112.41 -120.59 108.12 1.1137 IC H5X C34 *C35 H5Y 1.1137 108.12 -117.34 110.07 1.1123 IC C34 C35 C36 C37 1.5351 112.41 79.92 112.93 1.5377 IC C37 C35 *C36 H6X 1.5377 112.93 -122.78 108.85 1.1112 IC H6X C35 *C36 H6Y 1.1112 108.85 -117.00 109.19 1.1136 IC C35 C36 C37 C38 1.5369 112.93 -171.43 113.51 1.5370 IC C38 C36 *C37 H7X 1.5370 113.51 123.17 110.47 1.1090 IC H7X C36 *C37 H7Y 1.1090 110.47 116.35 107.70 1.1141 IC C36 C37 C38 C39 1.5377 113.51 74.76 115.02 1.5420 IC C39 C37 *C38 H8X 1.5420 115.02 -122.14 108.20 1.1135 IC H8X C37 *C38 H8Y 1.1135 108.20 -116.32 108.91 1.1135 IC C37 C38 C39 C310 1.5370 115.02 72.40 114.50 1.5419 IC C310 C38 *C39 H9X 1.5419 114.50 118.03 106.48 1.1158 IC H9X C38 *C39 H9Y 1.1158 106.48 115.69 110.84 1.1079 IC C38 C39 C310 C311 1.5420 114.50 -99.06 115.90 1.5416 IC C311 C39 *C31 H10X 6.8537 16.35 -47.51 15.02 8.2809 IC H10X C39 *C31 H10Y 8.2809 15.02 45.06 13.76 8.9732 IC C39 C310 C311 C312 1.5419 115.90 -66.87 114.14 1.5385 IC C312 C310 *C31 H11X 6.9998 17.92 -66.08 14.32 7.0432 IC H11X C310 *C31 H11Y 7.0432 14.32 9.50 2.06 5.9099 IC C310 C311 C312 C313 1.5416 114.14 108.65 113.68 1.5372 IC C313 C311 *C31 H12X 6.1447 21.99 -11.70 13.99 8.0543 IC H12X C311 *C31 H12Y 8.0543 13.99 -38.85 17.95 7.0221 IC C311 C312 C313 C314 1.5385 113.68 -177.98 113.55 1.5390 IC C314 C312 *C31 H13X 6.8448 21.39 56.07 17.96 6.2856 IC H13X C312 *C31 H13Y 6.2856 17.96 -47.40 9.31 5.0804 IC C312 C313 C314 C315 1.5372 113.55 98.22 114.39 1.5413 IC C315 C313 *C31 H14X 7.9680 15.09 -29.43 20.13 6.2085 IC H14X C313 *C31 H14Y 6.2085 20.13 -34.32 15.21 7.4001 IC C313 C314 C315 C316 1.5390 114.39 -61.32 115.57 1.5384 IC C316 C314 *C31 H15X 9.0929 9.58 -86.80 10.31 8.5276 IC H15X C314 *C31 H15Y 8.5276 10.31 43.88 15.99 7.6401 IC C314 C315 C316 C317 1.5413 115.57 -64.76 113.97 1.5352 IC C317 C315 *C31 H16X 9.9401 10.70 -53.64 13.82 8.7951 IC H16X C315 *C31 H16Y 8.7951 13.82 -34.11 6.99 9.8471 IC C315 C316 C317 C318 1.5384 113.97 179.24 112.97 1.5312 IC C318 C316 *C31 H17X 11.1416 8.71 70.01 10.20 10.4005 IC H17X C316 *C31 H17Y 10.4005 10.20 -40.43 13.37 9.3984 IC C316 C317 C318 H18X 1.5352 112.97 -179.62 110.67 1.1109 IC H18X C317 *C31 H18Y 11.8049 6.04 -45.75 10.81 10.8979 IC H18X C317 *C31 H18Z 11.8049 6.04 -92.16 6.14 11.7909 RESI DSPE 0.00 ! 2,3-distearoyl-D-glycero-1-Phosphatidylethanolamine ! ! R1 - CH2 ! | (angles and atom names from Sundaralingam) ! R2 - CH ! | ! CH2 - PO4 - CH2 - CH2 - NH3 ! ! Polar Head and glycerol backbone GROUP ! ATOM N NH3L -0.30 ! HN2 ATOM HN1 HCL 0.33 ! | ATOM HN2 HCL 0.33 ! (+) HN1---N---HN3 ATOM HN3 HCL 0.33 ! | ATOM C12 CTL2 0.13 ! | ATOM H12A HAL2 0.09 ! H12A--C12---H12B ATOM H12B HAL2 0.09 ! | 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 OSLP -0.57 ! / \ alpha2 ATOM O12 OSLP -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 0.17 ! HS---C2- - - - - - - ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S ATOM H2S HAL2 0.09 ! | | GROUP ! beta4 ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! C31 ATOM C32 CTL2 -0.22 ! | | 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 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 CTL2 -0.18 ! | ATOM H16X HAL2 0.09 ! H16X---C316--H16Y ATOM H16Y HAL2 0.09 ! | GROUP ! ATOM C317 CTL2 -0.18 ! | ATOM H17X HAL2 0.09 ! H17X---C317--H17Y ATOM H17Y HAL2 0.09 ! | GROUP ! ATOM C318 CTL3 -0.27 ! | ATOM H18X HAL3 0.09 ! H18X---C318--H18Y ATOM H18Y HAL3 0.09 ! | ATOM H18Z HAL3 0.09 ! H18Z ! Polar Head BOND N HN1 N HN2 N HN3 N C12 BOND C12 H12A C12 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 #2 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 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 #3 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 C317 BOND C317 H17X C317 H17Y C317 C318 BOND C318 H18X C318 H18Y C318 H18Z IMPR C21 O21 C22 O22 C31 O31 C32 O32 !IC table from IC generate, minimized geometry IC N C12 C11 O12 1.5054 110.81 -64.44 110.62 1.4250 IC HN1 C12 *N HN2 1.0639 106.37 113.30 110.46 1.0532 IC HN1 C12 *N HN3 1.0639 106.37 -119.69 114.82 1.0325 IC HN1 N C12 C11 1.0639 106.37 7.83 110.81 1.5396 IC C11 N *C12 H12A 1.5396 110.81 122.06 108.20 1.1072 IC H12A N *C12 H12B 1.1072 108.20 118.24 107.69 1.1119 IC O12 C12 *C11 H11A 1.4250 110.62 -117.83 107.89 1.1149 IC H11A C12 *C11 H11B 1.1149 107.89 -116.49 111.07 1.1174 IC C12 C11 O12 P 1.5396 110.62 99.60 122.72 1.5835 IC C11 O12 P O11 1.4250 122.72 -154.10 101.81 1.5812 IC O11 O12 *P O13 1.5812 101.81 -118.50 109.49 1.4707 IC O11 O12 *P O14 1.5812 101.81 113.02 104.96 1.4818 IC O12 P O11 C1 1.5835 101.81 -19.40 121.73 1.4292 IC P O11 C1 C2 1.5812 121.73 92.19 111.43 1.5499 IC C2 O11 *C1 HA 1.5499 111.43 -124.00 112.69 1.1159 IC HA O11 *C1 HB 1.1159 112.69 -117.54 108.40 1.1129 IC O11 C1 C2 C3 1.4292 111.43 52.07 110.92 1.5571 IC C3 C1 *C2 O21 1.5571 110.92 120.79 107.73 1.4415 IC C3 C1 *C2 HS 1.5571 110.92 -116.43 107.80 1.1144 IC C1 C2 O21 C21 1.5499 107.73 97.93 114.67 1.3257 IC C2 O21 C21 C22 1.4415 114.67 -161.60 110.82 1.5355 IC C22 O21 *C21 O22 1.5355 110.82 178.51 125.51 1.2182 IC O21 C21 C22 C23 1.3257 110.82 2.52 115.63 1.5494 IC C23 C21 *C22 H2R 1.5494 115.63 -123.54 107.99 1.1083 IC H2R C21 *C22 H2S 1.1083 107.99 -115.52 106.07 1.1104 IC C1 C2 C3 O31 1.5499 110.92 -179.89 113.29 1.4461 IC O31 C2 *C3 HX 1.4461 113.29 -119.86 107.00 1.1130 IC HX C2 *C3 HY 1.1130 107.00 -115.09 109.03 1.1146 IC C2 C3 O31 C31 1.5571 113.29 78.32 116.32 1.3191 IC C3 O31 C31 C32 1.4461 116.32 178.69 109.23 1.5253 IC C32 O31 *C31 O32 1.5253 109.23 -179.86 126.12 1.2226 IC O31 C31 C32 C33 1.3191 109.23 -176.72 112.67 1.5444 IC C33 C31 *C32 H2X 1.5444 112.67 120.67 108.11 1.1095 IC H2X C31 *C32 H2Y 1.1095 108.11 117.33 108.00 1.1097 IC C21 C22 C23 C24 1.5355 115.63 167.97 112.07 1.5370 IC C24 C22 *C23 H3R 1.5370 112.07 -120.30 110.30 1.1144 IC H3R C22 *C23 H3S 1.1144 110.30 -118.02 109.32 1.1117 IC C22 C23 C24 C25 1.5494 112.07 172.79 113.43 1.5399 IC C25 C23 *C24 H4R 1.5399 113.43 -122.81 109.71 1.1124 IC H4R C23 *C24 H4S 1.1124 109.71 -116.61 108.00 1.1147 IC C23 C24 C25 C26 1.5370 113.43 -105.08 114.10 1.5399 IC C26 C24 *C25 H5R 1.5399 114.10 -119.16 108.33 1.1146 IC H5R C24 *C25 H5S 1.1146 108.33 -116.56 109.85 1.1116 IC C24 C25 C26 C27 1.5399 114.10 61.38 114.78 1.5373 IC C27 C25 *C26 H6R 1.5373 114.78 -121.11 107.98 1.1143 IC H6R C25 *C26 H6S 1.1143 107.98 -116.46 109.04 1.1134 IC C25 C26 C27 C28 1.5399 114.78 69.30 113.73 1.5377 IC C28 C26 *C27 H7R 1.5377 113.73 -123.44 109.11 1.1107 IC H7R C26 *C27 H7S 1.1107 109.11 -116.43 108.46 1.1138 IC C26 C27 C28 C29 1.5373 113.73 -176.54 113.06 1.5388 IC C29 C27 *C28 H8R 1.5388 113.06 -120.36 108.08 1.1137 IC H8R C27 *C28 H8S 1.1137 108.08 -116.82 110.24 1.1102 IC C27 C28 C29 C210 1.5377 113.06 75.17 113.98 1.5401 IC C210 C28 *C29 H9R 1.5401 113.98 121.85 109.12 1.1119 IC H9R C28 *C29 H9S 1.1119 109.12 116.41 108.30 1.1130 IC C28 C29 C210 C211 1.5388 113.98 74.22 114.07 1.5396 IC C211 C29 *C21 H10R 4.4594 22.26 106.42 13.19 4.2538 IC H10R C29 *C21 H10S 4.2538 13.19 -44.65 20.92 5.5377 IC C29 C210 C211 C212 1.5401 114.07 74.48 114.17 1.5394 IC C212 C210 *C21 H11R 5.7370 26.71 -43.94 26.06 4.3337 IC H11R C210 *C21 H11S 4.3337 26.06 58.74 23.68 3.6429 IC C210 C211 C212 C213 1.5396 114.17 75.53 113.57 1.5391 IC C213 C211 *C21 H12R 6.2281 20.46 -69.22 4.30 6.6025 IC H12R C211 *C21 H12S 6.6025 4.30 6.63 19.11 5.8129 IC C211 C212 C213 C214 1.5394 113.57 -128.33 114.27 1.5368 IC C214 C212 *C21 H13R 7.6797 14.74 -45.98 19.75 6.3480 IC H13R C212 *C21 H13S 6.3480 19.75 45.32 22.01 5.6795 IC C212 C213 C214 C215 1.5391 114.27 72.46 113.01 1.5349 IC C215 C213 *C21 H14R 7.9882 15.16 80.67 5.40 8.2965 IC H14R C213 *C21 H14S 8.2965 5.40 -157.79 7.33 8.1934 IC C213 C214 C215 C216 1.5368 113.01 -179.87 113.02 1.5353 IC C216 C214 *C21 H15R 9.5153 11.99 27.19 16.25 7.6796 IC H15R C214 *C21 H15S 7.6796 16.25 -49.60 16.28 7.5984 IC C214 C215 C216 C217 1.5349 113.02 -170.82 113.33 1.5367 IC C217 C215 *C21 H16R 10.0979 9.33 -107.29 5.81 9.9636 IC H16R C215 *C21 H16S 9.9636 5.81 -138.71 5.22 9.9997 IC C215 C216 C217 C218 1.5353 113.33 -58.20 114.49 1.5322 IC C218 C216 *C21 H17R 9.8608 15.17 -28.86 7.53 11.2017 IC H17R C216 *C21 H17S 11.2017 7.53 -24.53 12.65 9.8767 IC C216 C217 C218 H18R 1.5367 114.49 -55.85 110.42 1.1111 IC H18R C217 *C21 H18S 10.2135 12.33 -34.25 10.81 8.8234 IC H18R C217 *C21 H18T 10.2135 12.33 -47.94 11.88 10.5572 IC C31 C32 C33 C34 1.5253 112.67 -178.48 111.44 1.5322 IC C34 C32 *C33 H3X 1.5322 111.44 121.03 110.47 1.1134 IC H3X C32 *C33 H3Y 1.1134 110.47 118.71 109.62 1.1142 IC C32 C33 C34 C35 1.5444 111.44 -173.46 112.99 1.5348 IC C35 C33 *C34 H4X 1.5348 112.99 120.79 108.93 1.1139 IC H4X C33 *C34 H4Y 1.1139 108.93 116.97 109.06 1.1123 IC C33 C34 C35 C36 1.5322 112.99 178.22 112.64 1.5365 IC C36 C34 *C35 H5X 1.5365 112.64 -119.93 108.26 1.1143 IC H5X C34 *C35 H5Y 1.1143 108.26 -117.45 109.95 1.1120 IC C34 C35 C36 C37 1.5348 112.64 74.92 113.45 1.5375 IC C37 C35 *C36 H6X 1.5375 113.45 -122.56 108.47 1.1122 IC H6X C35 *C36 H6Y 1.1122 108.47 -116.76 109.02 1.1136 IC C35 C36 C37 C38 1.5365 113.45 -177.36 113.46 1.5382 IC C38 C36 *C37 H7X 1.5382 113.46 -120.61 108.32 1.1139 IC H7X C36 *C37 H7Y 1.1139 108.32 -116.77 110.33 1.1104 IC C36 C37 C38 C39 1.5375 113.46 64.37 115.50 1.5424 IC C39 C37 *C38 H8X 1.5424 115.50 -121.64 108.27 1.1140 IC H8X C37 *C38 H8Y 1.1140 108.27 -116.31 108.66 1.1135 IC C37 C38 C39 C310 1.5382 115.50 66.64 114.85 1.5410 IC C310 C38 *C39 H9X 1.5410 114.85 118.23 106.45 1.1160 IC H9X C38 *C39 H9Y 1.1160 106.45 115.42 110.46 1.1067 IC C38 C39 C310 C311 1.5424 114.85 -91.56 116.18 1.5425 IC C311 C39 *C31 H10X 7.0195 15.23 -4.13 13.61 9.1635 IC H10X C39 *C31 H10Y 9.1635 13.61 -45.02 14.48 8.4446 IC C39 C310 C311 C312 1.5410 116.18 -85.92 114.95 1.5399 IC C312 C310 *C31 H11X 7.3490 17.83 -65.53 12.68 6.9645 IC H11X C310 *C31 H11Y 6.9645 12.68 105.60 3.24 6.1273 IC C310 C311 C312 C313 1.5425 114.95 88.99 114.30 1.5368 IC C313 C311 *C31 H12X 7.2426 20.81 -38.79 12.35 8.4338 IC H12X C311 *C31 H12Y 8.4338 12.35 -14.41 17.84 6.8711 IC C311 C312 C313 C314 1.5399 114.30 176.73 113.77 1.5393 IC C314 C312 *C31 H13X 7.9271 18.93 53.51 15.83 7.9221 IC H13X C312 *C31 H13Y 7.9221 15.83 -17.45 15.76 6.2293 IC C312 C313 C314 C315 1.5368 113.77 59.84 114.72 1.5395 IC C315 C313 *C31 H14X 9.3787 10.23 48.91 15.10 8.0559 IC H14X C313 *C31 H14Y 8.0559 15.10 -46.05 16.94 7.4445 IC C313 C314 C315 C316 1.5393 114.72 57.27 113.80 1.5367 IC C316 C314 *C31 H15X 10.2882 6.55 161.84 5.73 9.9046 IC H15X C314 *C31 H15Y 9.9046 5.73 -75.46 10.14 9.4781 IC C314 C315 C316 C317 1.5395 113.80 175.39 112.74 1.5342 IC C317 C315 *C31 H16X 11.7389 5.37 3.80 12.32 10.0232 IC H16X C315 *C31 H16Y 10.0232 12.32 -49.95 11.40 10.3282 IC C315 C316 C317 C318 1.5367 112.74 179.25 113.28 1.5311 IC C318 C316 *C31 H17X 12.7409 3.67 176.00 5.93 12.1219 IC H17X C316 *C31 H17Y 12.1219 5.93 -75.11 7.81 11.8473 IC C316 C317 C318 H18X 1.5342 113.28 -179.57 110.58 1.1113 IC H18X C317 *C31 H18Y 13.7564 3.79 8.27 9.58 12.5526 IC H18X C317 *C31 H18Z 13.7564 3.79 -43.55 8.87 12.8199 RESI DSPS -1.00 ! 2,3-distearoyl-D-glycero-1-Phosphatidylserine ! ! R1 - CH2 ! | (-) ! R2 - CH CO2 ! | (-) | (+) ! CH2 - PO4 - CH2 - CH - NH3 ! ! Polar Head and glycerol backbone GROUP ! ATOM N NH3L -0.30 ! HN2 ATOM HN1 HCL 0.33 ! | ATOM HN2 HCL 0.33 ! | ATOM HN3 HCL 0.33 ! | ATOM C12 CTL1 0.21 ! (+) HN1---N---HN3 ATOM H12A HBL 0.10 ! | GROUP ! | O13A (-) ATOM C13 CCL 0.34 ! | || ATOM O13A OCL -0.67 ! H12A--C12----C13---O13B ATOM O13B OCL -0.67 ! | 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 O12 OSLP -0.57 ! / \ alpha2 ATOM O11 OSLP -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 0.17 ! HS---C2-------------- ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 | ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S | ATOM H2S HAL2 0.09 ! | | GROUP ! | beta4 | ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! | HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! | O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! | C31 ATOM C32 CTL2 -0.22 ! | | 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 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 CTL2 -0.18 ! | ATOM H16X HAL2 0.09 ! H16X---C316--H16Y ATOM H16Y HAL2 0.09 ! | GROUP ! ATOM C317 CTL2 -0.18 ! | ATOM H17X HAL2 0.09 ! H17X---C317--H17Y ATOM H17Y HAL2 0.09 ! | GROUP ! ATOM C318 CTL3 -0.27 ! | ATOM H18X HAL3 0.09 ! H18X---C318--H18Y ATOM H18Y HAL3 0.09 ! | ATOM H18Z HAL3 0.09 ! H18Z ! Polar Head BOND N HN1 N HN2 N HN3 N C12 BOND O13B C13 C13 C12 DOUBLE C13 O13A BOND C12 H12A C12 C11 C1 O11 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 BOND C2 HS C2 C3 C2 O21 BOND C3 HX C3 HY C3 O31 ! Chain #2 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 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 #3 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 C317 BOND C317 H17X C317 H17Y C317 C318 BOND C318 H18X C318 H18Y C318 H18Z IMPR C21 O21 C22 O22 C31 O31 C32 O32 C13 C12 O13B O13A !IC table from IC generate, minimized geometry IC N C12 C11 O12 1.4893 109.83 -66.57 111.42 1.4332 IC N C12 C13 O13B 1.4893 108.59 176.32 118.00 1.2543 IC HN1 C12 *N HN2 1.0292 111.80 118.90 102.00 1.0493 IC HN1 C12 *N HN3 1.0292 111.80 -123.29 108.74 1.0598 IC HN1 N C12 C11 1.0292 111.80 133.59 109.83 1.5583 IC C11 N *C12 C13 1.5583 109.83 122.20 108.59 1.5426 IC C13 N *C12 H12A 1.5426 108.59 117.46 109.23 1.0792 IC O13B C12 *C13 O13A 1.2543 118.00 -178.62 118.11 1.2654 IC O12 C12 *C11 H11A 1.4332 111.42 -118.35 107.45 1.1149 IC H11A C12 *C11 H11B 1.1149 107.45 -115.46 110.35 1.1164 IC C12 C11 O12 P 1.5583 111.42 98.57 122.48 1.5832 IC C11 O12 P O11 1.4332 122.48 -156.29 101.34 1.5818 IC O11 O12 *P O13 1.5818 101.34 -116.69 110.11 1.4732 IC O11 O12 *P O14 1.5818 101.34 113.46 106.34 1.4824 IC O12 P O11 C1 1.5832 101.34 -51.08 118.56 1.4295 IC P O11 C1 C2 1.5818 118.56 177.64 110.16 1.5453 IC C2 O11 *C1 HA 1.5453 110.16 -119.69 111.62 1.1160 IC HA O11 *C1 HB 1.1160 111.62 -120.58 110.57 1.1155 IC O11 C1 C2 C3 1.4295 110.16 55.31 110.66 1.5589 IC C3 C1 *C2 O21 1.5589 110.66 121.77 106.57 1.4402 IC C3 C1 *C2 HS 1.5589 110.66 -118.05 107.02 1.1162 IC C1 C2 O21 C21 1.5453 106.57 150.42 116.02 1.3173 IC C2 O21 C21 C22 1.4402 116.02 -171.16 109.55 1.5337 IC C22 O21 *C21 O22 1.5337 109.55 175.84 126.68 1.2162 IC O21 C21 C22 C23 1.3173 109.55 -40.36 115.70 1.5489 IC C23 C21 *C22 H2R 1.5489 115.70 -123.33 107.45 1.1085 IC H2R C21 *C22 H2S 1.1085 107.45 -115.61 106.22 1.1102 IC C1 C2 C3 O31 1.5453 110.66 -178.43 112.93 1.4451 IC O31 C2 *C3 HX 1.4451 112.93 -119.96 107.02 1.1122 IC HX C2 *C3 HY 1.1122 107.02 -114.62 108.91 1.1153 IC C2 C3 O31 C31 1.5589 112.93 81.92 114.63 1.3321 IC C3 O31 C31 C32 1.4451 114.63 -172.95 108.55 1.5265 IC C32 O31 *C31 O32 1.5265 108.55 -179.70 126.10 1.2161 IC O31 C31 C32 C33 1.3321 108.55 -169.62 113.41 1.5450 IC C33 C31 *C32 H2X 1.5450 113.41 122.60 108.22 1.1085 IC H2X C31 *C32 H2Y 1.1085 108.22 116.86 106.89 1.1104 IC C21 C22 C23 C24 1.5337 115.70 166.19 110.98 1.5367 IC C24 C22 *C23 H3R 1.5367 110.98 -119.29 110.34 1.1145 IC H3R C22 *C23 H3S 1.1145 110.34 -118.50 109.68 1.1106 IC C22 C23 C24 C25 1.5489 110.98 177.85 114.55 1.5398 IC C25 C23 *C24 H4R 1.5398 114.55 -123.69 109.53 1.1124 IC H4R C23 *C24 H4S 1.1124 109.53 -115.99 107.45 1.1147 IC C23 C24 C25 C26 1.5367 114.55 -107.75 113.11 1.5381 IC C26 C24 *C25 H5R 1.5381 113.11 -118.26 107.52 1.1158 IC H5R C24 *C25 H5S 1.1158 107.52 -116.99 110.66 1.1120 IC C24 C25 C26 C27 1.5398 113.11 80.59 113.41 1.5344 IC C27 C25 *C26 H6R 1.5344 113.41 -122.73 108.41 1.1113 IC H6R C25 *C26 H6S 1.1113 108.41 -116.47 109.55 1.1128 IC C25 C26 C27 C28 1.5381 113.41 -158.33 113.82 1.5394 IC C28 C26 *C27 H7R 1.5394 113.82 -121.96 108.36 1.1132 IC H7R C26 *C27 H7S 1.1132 108.36 -115.75 109.43 1.1092 IC C26 C27 C28 C29 1.5344 113.82 69.51 114.89 1.5440 IC C29 C27 *C28 H8R 1.5440 114.89 -122.86 109.02 1.1120 IC H8R C27 *C28 H8S 1.1120 109.02 -116.01 108.15 1.1135 IC C27 C28 C29 C210 1.5394 114.89 51.90 115.07 1.5416 IC C210 C28 *C29 H9R 1.5416 115.07 121.50 108.12 1.1137 IC H9R C28 *C29 H9S 1.1137 108.12 116.43 109.21 1.1127 IC C28 C29 C210 C211 1.5440 115.07 53.04 113.37 1.5397 IC C211 C29 *C21 H10R 5.7673 21.55 78.11 4.78 4.7086 IC H10R C29 *C21 H10S 4.7086 4.78 -13.23 18.08 5.9943 IC C29 C210 C211 C212 1.5416 113.37 178.61 114.23 1.5866 IC C212 C210 *C21 H11R 5.0588 27.61 -18.10 16.56 6.8518 IC H11R C210 *C21 H11S 6.8518 16.56 -36.31 21.84 5.7235 IC C210 C211 C212 C213 1.5397 114.23 122.02 131.52 1.5934 IC C213 C211 *C21 H12R 4.4877 29.63 3.88 17.69 5.9281 IC H12R C211 *C21 H12S 5.9281 17.69 31.51 7.88 4.0846 IC C211 C212 C213 C214 1.5866 131.52 -6.63 117.77 1.5445 IC C214 C212 *C21 H13R 4.4367 32.02 48.17 24.48 5.3636 IC H13R C212 *C21 H13S 5.3636 24.48 14.65 22.70 3.6579 IC C212 C213 C214 C215 1.5934 117.77 65.51 117.48 1.5425 IC C215 C213 *C21 H14R 5.8678 25.32 39.55 28.10 4.3791 IC H14R C213 *C21 H14S 4.3791 28.10 -51.21 28.96 3.7604 IC C213 C214 C215 C216 1.5445 117.48 49.82 115.65 1.5356 IC C216 C214 *C21 H15R 7.0286 2.73 -121.88 15.53 6.0842 IC H15R C214 *C21 H15S 6.0842 15.53 -67.80 14.55 6.1747 IC C214 C215 C216 C217 1.5425 115.65 -176.51 111.52 1.5364 IC C217 C215 *C21 H16R 8.3727 3.42 25.77 15.99 7.1004 IC H16R C215 *C21 H16S 7.1004 15.99 -54.64 16.06 7.0896 IC C215 C216 C217 C218 1.5356 111.52 175.21 114.00 1.5301 IC C218 C216 *C21 H17R 9.5976 0.83 78.52 11.93 8.4792 IC H17R C216 *C21 H17S 8.4792 11.93 62.62 11.40 8.5553 IC C216 C217 C218 H18R 1.5364 114.00 -177.20 110.68 1.1112 IC H18R C217 *C21 H18S 10.5203 2.48 11.05 11.36 9.6329 IC H18R C217 *C21 H18T 10.5203 2.48 -46.76 10.76 9.7500 IC C31 C32 C33 C34 1.5265 113.41 -178.31 110.43 1.5319 IC C34 C32 *C33 H3X 1.5319 110.43 120.52 109.82 1.1140 IC H3X C32 *C33 H3Y 1.1140 109.82 118.38 109.88 1.1135 IC C32 C33 C34 C35 1.5450 110.43 -177.75 114.37 1.5349 IC C35 C33 *C34 H4X 1.5349 114.37 -122.75 108.44 1.1128 IC H4X C33 *C34 H4Y 1.1128 108.44 -116.39 108.05 1.1123 IC C33 C34 C35 C36 1.5319 114.37 175.06 112.43 1.5394 IC C36 C34 *C35 H5X 1.5394 112.43 -119.99 108.22 1.1143 IC H5X C34 *C35 H5Y 1.1143 108.22 -117.36 109.81 1.1120 IC C34 C35 C36 C37 1.5349 112.43 70.40 113.76 1.5387 IC C37 C35 *C36 H6X 1.5387 113.76 -122.04 108.16 1.1115 IC H6X C35 *C36 H6Y 1.1115 108.16 -116.63 109.20 1.1126 IC C35 C36 C37 C38 1.5394 113.76 -172.58 113.92 1.5395 IC C38 C36 *C37 H7X 1.5395 113.92 -121.21 108.03 1.1132 IC H7X C36 *C37 H7Y 1.1132 108.03 -116.35 110.34 1.1098 IC C36 C37 C38 C39 1.5387 113.92 66.63 115.49 1.5437 IC C39 C37 *C38 H8X 1.5437 115.49 -122.24 108.31 1.1133 IC H8X C37 *C38 H8Y 1.1133 108.31 -116.30 108.32 1.1142 IC C37 C38 C39 C310 1.5395 115.49 63.09 114.80 1.5430 IC C310 C38 *C39 H9X 1.5430 114.80 119.20 106.81 1.1149 IC H9X C38 *C39 H9Y 1.1149 106.81 115.88 110.23 1.1109 IC C38 C39 C310 C311 1.5437 114.80 -97.22 114.16 1.5393 IC C311 C39 *C31 H10X 6.6715 14.51 -56.88 14.89 7.9593 IC H10X C39 *C31 H10Y 7.9593 14.89 44.28 14.35 8.7846 IC C39 C310 C311 C312 1.5430 114.16 -70.86 113.83 1.5380 IC C312 C310 *C31 H11X 7.0785 18.66 -65.75 13.00 6.4770 IC H11X C310 *C31 H11Y 6.4770 13.00 115.10 4.73 5.8493 IC C310 C311 C312 C313 1.5393 113.83 136.63 112.63 1.5361 IC C313 C311 *C31 H12X 6.1944 22.54 5.99 13.35 8.0241 IC H12X C311 *C31 H12Y 8.0241 13.35 -48.85 16.60 7.4442 IC C311 C312 C313 C314 1.5380 112.63 174.59 114.70 1.5377 IC C314 C312 *C31 H13X 7.0177 21.15 53.80 17.07 6.1607 IC H13X C312 *C31 H13Y 6.1607 17.07 -63.18 10.26 5.2003 IC C312 C313 C314 C315 1.5361 114.70 57.88 114.33 1.5376 IC C315 C313 *C31 H14X 8.4373 10.18 -6.61 19.01 6.6105 IC H14X C313 *C31 H14Y 6.6105 19.01 -46.66 16.56 7.2074 IC C313 C314 C315 C316 1.5377 114.33 -96.95 113.29 1.5381 IC C316 C314 *C31 H15X 9.5006 4.63 -89.74 11.68 8.5155 IC H15X C314 *C31 H15Y 8.5155 11.68 -68.78 8.43 8.8490 IC C314 C315 C316 C317 1.5376 113.29 178.54 113.74 1.5364 IC C317 C315 *C31 H16X 10.8975 4.54 5.72 12.92 9.3175 IC H16X C315 *C31 H16Y 9.3175 12.92 51.98 11.50 9.6267 IC C315 C316 C317 C318 1.5381 113.74 -66.93 114.18 1.5322 IC C318 C316 *C31 H17X 11.1830 10.86 -72.50 7.43 11.2104 IC H17X C316 *C31 H17Y 11.2104 7.43 149.41 1.48 11.6438 IC C316 C317 C318 H18X 1.5364 114.18 -176.65 110.61 1.1110 IC H18X C317 *C31 H18Y 12.2679 8.45 34.05 11.41 11.0240 IC H18X C317 *C31 H18Z 12.2679 8.45 -14.05 11.59 10.6507 RESI DSPA -1.00 ! 2,3-distearoyl--D-glycero-1-Phosphatidic acid ! ! R1 - CH2 ! | ! R2 - CH ! | (-) ! CH2 - PO4 - H ! ! Polar Head and glycerol backbone GROUP ! H12 ! | ATOM P PL 1.50 ! (-) O13 O12 ATOM O13 O2L -0.82 ! \ / alpha3 ATOM O14 O2L -0.82 ! P (+) ATOM O12 OHL -0.68 ! / \ alpha2 ATOM H12 HOL 0.34 ! (-) O14 O11 ATOM O11 OSLP -0.62 ! | ATOM C1 CTL2 -0.08 ! | alpha1 ATOM HA HAL2 0.09 ! HA---C1---HB ATOM HB HAL2 0.09 ! | theta1 GROUP ! | ATOM C2 CTL1 0.17 ! HS---C2-------------- ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 | ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S | ATOM H2S HAL2 0.09 ! | | GROUP ! | beta4 | ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! | HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! | O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! | C31 ATOM C32 CTL2 -0.22 ! | | 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 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 CTL2 -0.18 ! | ATOM H16X HAL2 0.09 ! H16X---C316--H16Y ATOM H16Y HAL2 0.09 ! | GROUP ! ATOM C317 CTL2 -0.18 ! | ATOM H17X HAL2 0.09 ! H17X---C317--H17Y ATOM H17Y HAL2 0.09 ! | GROUP ! ATOM C318 CTL3 -0.27 ! | ATOM H18X HAL3 0.09 ! H18X---C318--H18Y ATOM H18Y HAL3 0.09 ! | ATOM H18Z HAL3 0.09 ! H18Z ! Polar Head BOND O12 P P O11 P O13 P O14 BOND O12 H12 O11 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 #2 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 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 #3 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 C317 BOND C317 H17X C317 H17Y C317 C318 BOND C318 H18X C318 H18Y C318 H18Z IMPR C21 O21 C22 O22 C31 O31 C32 O32 !IC table from IC generate, minimized geometry IC O11 P O12 H12 1.5797 106.19 -174.43 105.34 0.9597 IC O12 O11 *P O13 1.5645 106.19 112.41 111.47 1.4708 IC O12 O11 *P O14 1.5645 106.19 -112.06 111.74 1.4720 IC O12 P O11 C1 1.5645 106.19 -73.73 119.29 1.4309 IC P O11 C1 C2 1.5797 119.29 -163.52 110.54 1.5550 IC C2 O11 *C1 HA 1.5550 110.54 -121.71 110.85 1.1135 IC HA O11 *C1 HB 1.1135 110.85 -120.19 110.56 1.1179 IC O11 C1 C2 C3 1.4309 110.54 30.10 110.38 1.5588 IC C3 C1 *C2 O21 1.5588 110.38 120.44 109.26 1.4433 IC C3 C1 *C2 HS 1.5588 110.38 -117.04 108.90 1.1156 IC C1 C2 O21 C21 1.5550 109.26 70.02 113.24 1.3201 IC C2 O21 C21 C22 1.4433 113.24 -160.90 109.65 1.5271 IC C22 O21 *C21 O22 1.5271 109.65 179.14 126.45 1.2176 IC O21 C21 C22 C23 1.3201 109.65 58.21 112.49 1.5469 IC C23 C21 *C22 H2R 1.5469 112.49 -122.89 108.71 1.1070 IC H2R C21 *C22 H2S 1.1070 108.71 -117.07 106.43 1.1101 IC C1 C2 C3 O31 1.5550 110.38 173.23 114.24 1.4483 IC O31 C2 *C3 HX 1.4483 114.24 -119.90 106.40 1.1131 IC HX C2 *C3 HY 1.1131 106.40 -114.40 108.90 1.1153 IC C2 C3 O31 C31 1.5588 114.24 79.01 114.95 1.3247 IC C3 O31 C31 C32 1.4483 114.95 171.52 108.44 1.5301 IC C32 O31 *C31 O32 1.5301 108.44 -177.69 126.56 1.2146 IC O31 C31 C32 C33 1.3247 108.44 176.71 113.03 1.5469 IC C33 C31 *C32 H2X 1.5469 113.03 120.38 106.81 1.1102 IC H2X C31 *C32 H2Y 1.1102 106.81 116.90 108.49 1.1084 IC C21 C22 C23 C24 1.5271 112.49 164.67 111.95 1.5352 IC C24 C22 *C23 H3R 1.5352 111.95 122.59 109.31 1.1129 IC H3R C22 *C23 H3S 1.1129 109.31 117.45 110.08 1.1159 IC C22 C23 C24 C25 1.5469 111.95 172.97 113.75 1.5391 IC C25 C23 *C24 H4R 1.5391 113.75 -122.90 109.75 1.1116 IC H4R C23 *C24 H4S 1.1116 109.75 -116.47 107.71 1.1141 IC C23 C24 C25 C26 1.5352 113.75 -106.03 113.30 1.5384 IC C26 C24 *C25 H5R 1.5384 113.30 -119.17 108.03 1.1144 IC H5R C24 *C25 H5S 1.1144 108.03 -116.83 110.12 1.1126 IC C24 C25 C26 C27 1.5391 113.30 72.13 113.44 1.5358 IC C27 C25 *C26 H6R 1.5358 113.44 -122.40 108.19 1.1118 IC H6R C25 *C26 H6S 1.1118 108.19 -116.74 109.22 1.1131 IC C25 C26 C27 C28 1.5384 113.44 -170.55 113.87 1.5387 IC C28 C26 *C27 H7R 1.5387 113.87 122.06 109.68 1.1107 IC H7R C26 *C27 H7S 1.1107 109.68 116.15 108.48 1.1137 IC C26 C27 C28 C29 1.5358 113.87 64.07 114.80 1.5443 IC C29 C27 *C28 H8R 1.5443 114.80 -122.62 109.09 1.1125 IC H8R C27 *C28 H8S 1.1125 109.09 -116.13 108.08 1.1138 IC C27 C28 C29 C210 1.5387 114.80 48.45 116.66 1.5478 IC C210 C28 *C29 H9R 1.5478 116.66 123.25 108.70 1.1122 IC H9R C28 *C29 H9S 1.1122 108.70 115.69 107.76 1.1136 IC C28 C29 C210 C211 1.5443 116.66 67.81 115.63 1.5897 IC C211 C29 *C21 H10R 6.2419 20.94 73.41 9.77 5.3549 IC H10R C29 *C21 H10S 5.3549 9.77 -15.73 17.13 6.9218 IC C29 C210 C211 C212 1.5478 115.63 -121.19 128.44 1.5929 IC C212 C210 *C21 H11R 5.2086 26.76 38.87 16.82 5.9507 IC H11R C210 *C21 H11S 5.9507 16.82 -76.03 16.59 5.9467 IC C210 C211 C212 C213 1.5897 128.44 116.88 115.59 1.5460 IC C213 C211 *C21 H12R 5.6140 25.18 58.38 20.70 5.5387 IC H12R C211 *C21 H12S 5.5387 20.70 -23.71 8.19 4.1444 IC C211 C212 C213 C214 1.5929 115.59 59.27 116.27 1.5932 IC C214 C212 *C21 H13R 7.1806 16.87 12.79 24.10 5.1670 IC H13R C212 *C21 H13S 5.1670 24.10 -47.73 23.38 5.4912 IC C212 C213 C214 C215 1.5460 116.27 -11.59 131.59 1.5907 IC C215 C213 *C21 H14R 8.3796 7.41 96.21 6.34 7.2569 IC H14R C213 *C21 H14S 7.2569 6.34 -148.46 11.05 6.9654 IC C213 C214 C215 C216 1.5932 131.59 -120.65 114.14 1.5448 IC C216 C214 *C21 H15R 9.5243 8.30 -91.04 9.60 8.9278 IC H15R C214 *C21 H15S 8.9278 9.60 45.04 15.22 8.1472 IC C214 C215 C216 C217 1.5907 114.14 85.86 115.64 1.5401 IC C217 C215 *C21 H16R 9.5729 14.90 4.74 3.69 10.4656 IC H16R C215 *C21 H16S 10.4656 3.69 53.52 10.95 9.7008 IC C215 C216 C217 C218 1.5448 115.64 65.88 114.51 1.5325 IC C218 C216 *C21 H17R 9.8439 15.22 49.81 11.06 10.5025 IC H17R C216 *C21 H17S 10.5025 11.06 -1.62 12.80 8.7371 IC C216 C217 C218 H18R 1.5401 114.51 176.03 110.41 1.1110 IC H18R C217 *C21 H18S 10.1477 12.27 -48.04 10.43 10.7485 IC H18R C217 *C21 H18T 10.1477 12.27 -39.05 13.08 9.0334 IC C31 C32 C33 C34 1.5301 113.03 167.20 111.36 1.5341 IC C34 C32 *C33 H3X 1.5341 111.36 121.73 109.34 1.1131 IC H3X C32 *C33 H3Y 1.1131 109.34 118.01 110.38 1.1147 IC C32 C33 C34 C35 1.5469 111.36 171.01 114.15 1.5383 IC C35 C33 *C34 H4X 1.5383 114.15 -121.40 108.37 1.1115 IC H4X C33 *C34 H4Y 1.1115 108.37 -116.15 108.73 1.1133 IC C33 C34 C35 C36 1.5341 114.15 -114.73 112.49 1.5380 IC C36 C34 *C35 H5X 1.5380 112.49 -119.62 108.26 1.1141 IC H5X C34 *C35 H5Y 1.1141 108.26 -117.23 110.26 1.1120 IC C34 C35 C36 C37 1.5383 112.49 71.99 113.19 1.5373 IC C37 C35 *C36 H6X 1.5373 113.19 -121.94 107.90 1.1120 IC H6X C35 *C36 H6Y 1.1120 107.90 -116.61 109.68 1.1127 IC C35 C36 C37 C38 1.5380 113.19 -162.68 113.80 1.5396 IC C38 C36 *C37 H7X 1.5396 113.80 -121.51 108.07 1.1136 IC H7X C36 *C37 H7Y 1.1136 108.07 -115.90 109.83 1.1105 IC C36 C37 C38 C39 1.5373 113.80 70.35 114.82 1.5425 IC C39 C37 *C38 H8X 1.5425 114.82 -122.75 108.79 1.1126 IC H8X C37 *C38 H8Y 1.1126 108.79 -116.58 108.25 1.1140 IC C37 C38 C39 C310 1.5396 114.82 60.49 113.57 1.5385 IC C310 C38 *C39 H9X 1.5385 113.57 120.45 108.34 1.1133 IC H9X C38 *C39 H9Y 1.1133 108.34 116.82 109.63 1.1110 IC C38 C39 C310 C311 1.5425 113.57 173.52 114.38 1.5399 IC C311 C39 *C31 H10X 6.7016 21.46 -57.76 17.39 6.2598 IC H10X C39 *C31 H10Y 6.2598 17.39 47.74 7.84 5.0407 IC C39 C310 C311 C312 1.5385 114.38 62.05 115.18 1.5396 IC C312 C310 *C31 H11X 6.9383 21.80 -51.47 20.06 6.2696 IC H11X C310 *C31 H11Y 6.2696 20.06 6.02 11.84 7.7484 IC C310 C311 C312 C313 1.5399 115.18 50.74 113.69 1.5375 IC C313 C311 *C31 H12X 5.8370 22.37 -32.36 16.30 7.5029 IC H12X C311 *C31 H12Y 7.5029 16.30 50.67 15.33 7.7267 IC C311 C312 C313 C314 1.5396 113.69 166.12 114.62 1.5387 IC C314 C312 *C31 H13X 6.5349 21.89 -32.48 8.99 4.9693 IC H13X C312 *C31 H13Y 4.9693 8.99 90.03 15.83 5.6291 IC C312 C313 C314 C315 1.5375 114.62 51.45 115.05 1.5374 IC C315 C313 *C31 H14X 7.9249 13.01 -10.79 20.99 6.0127 IC H14X C313 *C31 H14Y 6.0127 20.99 -43.36 17.72 6.8063 IC C313 C314 C315 C316 1.5387 115.05 59.49 113.96 1.5353 IC C316 C314 *C31 H15X 8.1062 16.13 -66.55 7.37 8.4746 IC H15X C314 *C31 H15Y 8.4746 7.37 131.44 5.84 8.5742 IC C314 C315 C316 C317 1.5374 113.96 176.07 112.07 1.5340 IC C317 C315 *C31 H16X 9.6136 12.53 -19.17 15.89 7.6174 IC H16X C315 *C31 H16Y 7.6174 15.89 49.91 15.88 7.8275 IC C315 C316 C317 C318 1.5353 112.07 -178.55 113.54 1.5302 IC C318 C316 *C31 H17X 10.1212 10.03 -94.87 6.43 10.0200 IC H17X C316 *C31 H17Y 10.0200 6.43 -150.77 4.06 10.1726 IC C316 C317 C318 H18X 1.5340 113.54 -179.77 110.50 1.1113 IC H18X C317 *C31 H18Y 11.2278 8.12 -19.71 12.88 9.7821 IC H18X C317 *C31 H18Z 11.2278 8.12 28.91 12.69 9.9307 RESI DSPG -1.00 ! 2,3-distearoyl-D-glycero-1-Phosphatidylglycerol ! ! R1 - CH2 ! | ! R2 - CH ! | ! CH2 - PO4 - CH2 - CH(OH) - CH2OH ! ! Polar Head and glycerol backbone GROUP ! ATOM C13 CTL2 0.05 ! ATOM H13A HAL2 0.09 ! H13A ATOM H13B HAL2 0.09 ! | ATOM OC3 OHL -0.65 ! | ATOM HO3 HOL 0.42 ! H13B--C13---OC3--HO3 GROUP ! | ATOM C12 CTL1 0.14 ! | ATOM H12A HAL1 0.09 ! | ATOM OC2 OHL -0.65 ! H12A--C12---OC2--HO2 ATOM HO2 HOL 0.42 ! | 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 O12 OSLP -0.57 ! / \ alpha2 ATOM O11 OSLP -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 0.17 ! HS---C2-------------- ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 | ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S | ATOM H2S HAL2 0.09 ! | | GROUP ! | beta4 | ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! | HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! | O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! | C31 ATOM C32 CTL2 -0.22 ! | | 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 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 CTL2 -0.18 ! | ATOM H16X HAL2 0.09 ! H16X---C316--H16Y ATOM H16Y HAL2 0.09 ! | GROUP ! ATOM C317 CTL2 -0.18 ! | ATOM H17X HAL2 0.09 ! H17X---C317--H17Y ATOM H17Y HAL2 0.09 ! | GROUP ! ATOM C318 CTL3 -0.27 ! | ATOM H18X HAL3 0.09 ! H18X---C318--H18Y ATOM H18Y HAL3 0.09 ! | ATOM H18Z HAL3 0.09 ! H18Z ! Polar Head BOND HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12 BOND HO2 OC2 OC2 C12 C12 H12A C12 C11 BOND C11 H11A C11 H11B C11 O12 O11 C1 BOND O12 P P O11 P O13 P O14 ! Glycerol Backbone BOND C1 HA C1 HB C1 C2 BOND C2 HS C2 C3 C2 O21 BOND C3 HX C3 HY C3 O31 ! Chain #2 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 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 #3 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 C317 BOND C317 H17X C317 H17Y C317 C318 BOND C318 H18X C318 H18Y C318 H18Z IMPR C21 O21 C22 O22 C31 O31 C32 O32 !IC table from IC generate, minimized geometry IC C13 C12 C11 O12 1.5527 114.46 177.24 109.46 1.4326 IC OC3 C13 C12 C11 1.4270 111.73 -65.37 114.46 1.5449 IC OC3 C12 *C13 H13A 1.4270 111.73 121.66 109.71 1.1109 IC OC3 C12 *C13 H13B 1.4270 111.73 -119.89 108.39 1.1123 IC C12 C13 OC3 HO3 1.5527 111.73 -30.89 102.85 0.9681 IC C11 C13 *C12 OC2 1.5449 114.46 121.77 110.89 1.4224 IC OC2 C13 *C12 H12A 1.4224 110.89 118.35 108.37 1.1141 IC C13 C12 OC2 HO2 1.5527 110.89 -158.95 100.56 0.9714 IC O12 C12 *C11 H11A 1.4326 109.46 -120.59 109.31 1.1146 IC H11A C12 *C11 H11B 1.1146 109.31 -117.47 107.92 1.1167 IC C12 C11 O12 P 1.5449 109.46 163.97 118.76 1.5886 IC C11 O12 P O11 1.4326 118.76 156.86 101.13 1.5890 IC O11 O12 *P O13 1.5890 101.13 -114.16 108.58 1.4783 IC O11 O12 *P O14 1.5890 101.13 115.79 109.11 1.4764 IC O12 P O11 C1 1.5886 101.13 -60.17 117.54 1.4310 IC P O11 C1 C2 1.5890 117.54 176.83 111.12 1.5541 IC C2 O11 *C1 HA 1.5541 111.12 -121.22 111.69 1.1155 IC HA O11 *C1 HB 1.1155 111.69 -120.21 109.38 1.1164 IC O11 C1 C2 C3 1.4310 111.12 34.34 111.18 1.5587 IC C3 C1 *C2 O21 1.5587 111.18 120.62 108.83 1.4440 IC C3 C1 *C2 HS 1.5587 111.18 -117.18 108.49 1.1160 IC C1 C2 O21 C21 1.5541 108.83 70.02 113.21 1.3230 IC C2 O21 C21 C22 1.4440 113.21 -161.00 109.96 1.5276 IC C22 O21 *C21 O22 1.5276 109.96 179.03 126.20 1.2172 IC O21 C21 C22 C23 1.3230 109.96 58.21 112.90 1.5482 IC C23 C21 *C22 H2R 1.5482 112.90 -122.94 108.49 1.1076 IC H2R C21 *C22 H2S 1.1076 108.49 -117.04 106.39 1.1108 IC C1 C2 C3 O31 1.5541 111.18 179.77 113.62 1.4493 IC O31 C2 *C3 HX 1.4493 113.62 -119.97 106.73 1.1125 IC HX C2 *C3 HY 1.1125 106.73 -114.77 109.12 1.1154 IC C2 C3 O31 C31 1.5587 113.62 80.60 114.51 1.3266 IC C3 O31 C31 C32 1.4493 114.51 174.48 109.12 1.5298 IC C32 O31 *C31 O32 1.5298 109.12 -178.62 126.32 1.2152 IC O31 C31 C32 C33 1.3266 109.12 -178.76 111.83 1.5528 IC C33 C31 *C32 H2X 1.5528 111.83 120.53 107.45 1.1094 IC H2X C31 *C32 H2Y 1.1094 107.45 117.20 107.94 1.1083 IC C21 C22 C23 C24 1.5276 112.90 164.78 111.90 1.5369 IC C24 C22 *C23 H3R 1.5369 111.90 -120.33 110.35 1.1155 IC H3R C22 *C23 H3S 1.1155 110.35 -117.56 109.07 1.1129 IC C22 C23 C24 C25 1.5482 111.90 169.91 114.04 1.5408 IC C25 C23 *C24 H4R 1.5408 114.04 -122.16 109.32 1.1123 IC H4R C23 *C24 H4S 1.1123 109.32 -116.31 108.21 1.1136 IC C23 C24 C25 C26 1.5369 114.04 -112.58 113.07 1.5394 IC C26 C24 *C25 H5R 1.5394 113.07 -119.77 108.32 1.1139 IC H5R C24 *C25 H5S 1.1139 108.32 -117.09 110.18 1.1120 IC C24 C25 C26 C27 1.5408 113.07 71.79 113.03 1.5375 IC C27 C25 *C26 H6R 1.5375 113.03 -122.37 107.70 1.1101 IC H6R C25 *C26 H6S 1.1101 107.70 -116.14 109.88 1.1125 IC C25 C26 C27 C28 1.5394 113.03 -146.71 114.97 1.5414 IC C28 C26 *C27 H7R 1.5414 114.97 -123.08 108.51 1.1127 IC H7R C26 *C27 H7S 1.1127 108.51 -114.67 108.99 1.1079 IC C26 C27 C28 C29 1.5375 114.97 64.54 115.43 1.5450 IC C29 C27 *C28 H8R 1.5450 115.43 -122.27 108.43 1.1126 IC H8R C27 *C28 H8S 1.1126 108.43 -115.77 108.15 1.1118 IC C27 C28 C29 C210 1.5414 115.43 57.12 116.34 1.5438 IC C210 C28 *C29 H9R 1.5438 116.34 124.04 109.60 1.1116 IC H9R C28 *C29 H9S 1.1116 109.60 115.33 107.40 1.1129 IC C28 C29 C210 C211 1.5450 116.34 92.22 115.61 1.5403 IC C211 C29 *C21 H10R 5.8194 23.60 62.38 17.36 5.2844 IC H10R C29 *C21 H10S 5.2844 17.36 -89.76 5.85 4.3730 IC C29 C210 C211 C212 1.5438 115.61 -65.13 115.67 1.5370 IC C212 C210 *C21 H11R 6.3127 23.97 47.46 23.65 5.2335 IC H11R C210 *C21 H11S 5.2335 23.65 4.21 15.19 6.7920 IC C210 C211 C212 C213 1.5403 115.67 -57.02 114.10 1.5383 IC C213 C211 *C21 H12R 5.4602 26.20 34.13 17.02 6.8947 IC H12R C211 *C21 H12S 6.8947 17.02 -53.67 15.32 7.1404 IC C211 C212 C213 C214 1.5370 114.10 -170.17 114.14 1.5389 IC C214 C212 *C21 H13R 6.4689 23.27 23.30 14.36 4.5967 IC H13R C212 *C21 H13S 4.5967 14.36 -71.97 18.83 5.2276 IC C212 C213 C214 C215 1.5383 114.14 -44.39 114.15 1.5345 IC C215 C213 *C21 H14R 7.8518 8.47 10.62 20.04 6.2242 IC H14R C213 *C21 H14S 6.2242 20.04 48.89 16.88 6.7112 IC C213 C214 C215 C216 1.5389 114.15 -174.08 112.75 1.5347 IC C216 C214 *C21 H15R 8.9073 5.78 -75.89 13.30 7.8767 IC H15R C214 *C21 H15S 7.8767 13.30 -64.58 8.92 8.3139 IC C214 C215 C216 C217 1.5345 112.75 -164.48 113.10 1.5367 IC C217 C215 *C21 H16R 10.3283 4.19 33.88 12.99 8.9106 IC H16R C215 *C21 H16S 8.9106 12.99 -52.55 13.37 8.8213 IC C215 C216 C217 C218 1.5347 113.10 -57.86 114.48 1.5326 IC C218 C216 *C21 H17R 10.7276 10.74 -75.19 8.10 10.5809 IC H17R C216 *C21 H17S 10.5809 8.10 -166.85 1.09 11.0629 IC C216 C217 C218 H18R 1.5367 114.48 -177.64 110.43 1.1110 IC H18R C217 *C21 H18S 11.8109 8.33 -11.59 12.22 10.2196 IC H18R C217 *C21 H18T 11.8109 8.33 35.94 11.83 10.6434 IC C31 C32 C33 C34 1.5298 111.83 170.63 114.27 1.5918 IC C34 C32 *C33 H3X 1.5918 114.27 123.49 109.22 1.1134 IC H3X C32 *C33 H3Y 1.1134 109.22 116.29 107.65 1.1173 IC C32 C33 C34 C35 1.5528 114.27 116.49 127.65 1.5940 IC C35 C33 *C34 H4X 1.5940 127.65 -69.94 79.89 1.1249 IC H4X C33 *C34 H4Y 1.1249 79.89 142.61 81.15 1.1349 IC C33 C34 C35 C36 1.5918 127.65 -121.62 114.80 1.5445 IC C36 C34 *C35 H5X 1.5445 114.80 -118.03 107.93 1.1160 IC H5X C34 *C35 H5Y 1.1160 107.93 -117.35 110.21 1.1110 IC C34 C35 C36 C37 1.5940 114.80 84.08 114.55 1.5394 IC C37 C35 *C36 H6X 1.5394 114.55 -122.72 108.07 1.1131 IC H6X C35 *C36 H6Y 1.1131 108.07 -116.55 109.08 1.1134 IC C35 C36 C37 C38 1.5445 114.55 -167.23 112.81 1.5386 IC C38 C36 *C37 H7X 1.5386 112.81 -123.16 110.28 1.1112 IC H7X C36 *C37 H7Y 1.1112 110.28 -116.30 107.95 1.1075 IC C36 C37 C38 C39 1.5394 112.81 158.78 114.66 1.5421 IC C39 C37 *C38 H8X 1.5421 114.66 -121.91 109.39 1.1095 IC H8X C37 *C38 H8Y 1.1095 109.39 -115.53 108.69 1.1126 IC C37 C38 C39 C310 1.5386 114.66 -53.13 117.06 1.5456 IC C310 C38 *C39 H9X 1.5456 117.06 121.00 107.46 1.1144 IC H9X C38 *C39 H9Y 1.1144 107.46 115.86 108.70 1.1131 IC C38 C39 C310 C311 1.5421 117.06 -66.60 116.96 1.5427 IC C311 C39 *C31 H10X 5.8851 20.92 -58.96 17.59 6.5549 IC H10X C39 *C31 H10Y 6.5549 17.59 -22.07 8.84 5.0878 IC C39 C310 C311 C312 1.5456 116.96 73.83 115.78 1.5387 IC C312 C310 *C31 H11X 5.2812 25.72 -29.63 17.56 6.9533 IC H11X C310 *C31 H11Y 6.9533 17.56 -28.89 20.87 5.5224 IC C310 C311 C312 C313 1.5427 115.78 156.38 114.20 1.5382 IC C313 C311 *C31 H12X 5.2586 26.04 50.86 20.93 6.1018 IC H12X C311 *C31 H12Y 6.1018 20.93 12.33 17.62 4.3754 IC C311 C312 C313 C314 1.5387 114.20 55.56 115.80 1.5406 IC C314 C312 *C31 H13X 6.6649 21.48 -8.59 23.86 4.5356 IC H13X C312 *C31 H13Y 4.5356 23.86 49.87 23.85 5.2123 IC C312 C313 C314 C315 1.5382 115.80 67.80 115.10 1.5406 IC C315 C313 *C31 H14X 7.8353 3.11 -88.74 14.50 6.7777 IC H14X C313 *C31 H14Y 6.7777 14.50 -65.72 12.87 6.9758 IC C313 C314 C315 C316 1.5406 115.10 -91.14 115.66 1.5398 IC C316 C314 *C31 H15X 8.6157 13.11 -56.84 15.69 7.6256 IC H15X C314 *C31 H15Y 7.6256 15.69 -29.61 6.65 8.6426 IC C314 C315 C316 C317 1.5406 115.66 -64.38 114.07 1.5364 IC C317 C315 *C31 H16X 9.3815 13.84 -45.58 15.69 8.0762 IC H16X C315 *C31 H16Y 8.0762 15.69 -20.16 9.55 9.4547 IC C315 C316 C317 C318 1.5398 114.07 -177.03 113.16 1.5310 IC C318 C316 *C31 H17X 10.4025 11.11 68.75 10.20 10.0175 IC H17X C316 *C31 H17Y 10.0175 10.20 -32.28 14.37 8.7694 IC C316 C317 C318 H18X 1.5364 113.16 -60.30 110.38 1.1114 IC H18X C317 *C31 H18Y 9.9933 12.42 39.24 7.99 11.0428 IC H18X C317 *C31 H18Z 9.9933 12.42 -35.35 7.42 11.1187 RESI DOPC 0.00 ! 2,3-dioleoyl-D-glycero-1-phosphatidylcholine ! GROUP ! H15B ATOM N NTL -0.60 ! | ATOM C12 CTL2 -0.10 ! H15A-C15-H15C ATOM H12A HL 0.25 ! | ATOM H12B HL 0.25 ! H13B | H14A ATOM C13 CTL5 -0.35 ! | | | ATOM H13A HL 0.25 ! H13A-C13----N----C14-H14B (+) ATOM H13B HL 0.25 ! | | | ATOM H13C HL 0.25 ! H13C | H14C ATOM C14 CTL5 -0.35 ! | ATOM H14A HL 0.25 ! | ATOM H14B HL 0.25 ! | alpha6 ATOM H14C HL 0.25 ! | ATOM C15 CTL5 -0.35 ! | ATOM H15A HL 0.25 ! H12A--C12---H12B ATOM H15B HL 0.25 ! | ATOM H15C HL 0.25 ! | 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 O12 OSLP -0.57 ! / \ alpha2 ATOM O11 OSLP -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 0.17 ! HS---C2-------------- ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 | ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S | ATOM H2S HAL2 0.09 ! | | GROUP ! | beta4 | ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! | HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! | O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! | C31 ATOM C32 CTL2 -0.22 ! | | 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 H9R HEL1 0.15 ! H9R ---C29 | GROUP ! || (CIS) | ATOM C210 CEL1 -0.15 ! || | ATOM H10R HEL1 0.15 ! H10R---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 CEL1 -0.15 ! | ATOM H9X HEL1 0.15 ! H9X ---C39 GROUP ! || ATOM C310 CEL1 -0.15 ! || ATOM H10X HEL1 0.15 ! H10X---C310 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 CTL2 -0.18 ! | ATOM H16X HAL2 0.09 ! H16X---C316--H16Y ATOM H16Y HAL2 0.09 ! | GROUP ! | ATOM C317 CTL2 -0.18 ! | ATOM H17X HAL2 0.09 ! H17X---C317--H17Y ATOM H17Y HAL2 0.09 ! | GROUP ! | ATOM C318 CTL3 -0.27 ! | ATOM H18X HAL3 0.09 ! H18X---C318--H18Y ATOM H18Y HAL3 0.09 ! | ATOM H18Z HAL3 0.09 ! H18Z ! Polar Head BOND N C13 N C14 N C15 BOND C13 H13A C13 H13B C13 H13C BOND C14 H14A C14 H14B C14 H14C BOND C15 H15A C15 H15B C15 H15C BOND N C12 BOND C12 H12A C12 H12B C12 C11 BOND C11 H11A C11 H11B C11 O12 O11 C1 BOND O12 P P O11 P O13 P O14 ! 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 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 DOUBLE C29 C210 BOND C210 H10R 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 DOUBLE C39 C310 BOND C310 H10X 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 C317 BOND C317 H17X C317 H17Y C317 C318 BOND C318 H18X C318 H18Y C318 H18Z IMPR C21 O21 C22 O22 C31 O31 C32 O32 IC C15 N C12 C11 1.5031 108.03 -62.19 116.82 1.5409 IC C13 C12 *N C14 1.4955 110.60 122.73 109.67 1.4976 IC C13 C12 *N C15 1.4955 110.60 -119.76 108.04 1.5032 IC C13 N C12 C11 1.4955 110.60 57.52 116.83 1.5412 IC C11 N *C12 H12A 1.5412 116.83 -126.40 111.94 1.0787 IC H12A N *C12 H12B 1.0787 111.94 -116.29 108.17 1.0974 IC C14 N C13 H13A 1.4976 110.99 179.50 109.35 1.0869 IC H13A N *C13 H13B 1.0869 109.35 118.93 111.32 1.0813 IC H13A N *C13 H13C 1.0869 109.35 -119.04 111.19 1.0811 IC C13 N C14 H14A 1.4955 110.99 -179.22 109.65 1.0877 IC H14A N *C14 H14B 1.0877 109.65 118.74 110.91 1.0820 IC H14A N *C14 H14C 1.0877 109.65 -119.76 111.49 1.0812 IC C13 N C15 H15A 1.4955 109.44 -64.69 111.04 1.0951 IC H15A N *C15 H15B 1.0951 111.04 123.93 113.87 1.0740 IC H15A N *C15 H15C 1.0951 111.04 -112.38 110.25 1.0938 IC N C12 C11 O12 1.5223 116.83 127.52 108.22 1.4232 IC O12 C12 *C11 H11A 1.4232 108.22 -123.07 113.25 1.1138 IC H11A C12 *C11 H11B 1.1138 113.25 -118.71 109.20 1.1129 IC C12 C11 O12 P 1.5412 108.22 -67.94 118.41 1.5875 IC C11 O12 P O11 1.4232 118.41 -166.85 104.05 1.5781 IC O11 O12 *P O13 1.5781 104.05 117.80 108.05 1.4795 IC O11 O12 *P O14 1.5781 104.05 -117.37 106.82 1.4822 IC O12 P O11 C1 1.5875 104.05 167.61 118.26 1.4316 IC P O11 C1 C2 1.5781 118.26 168.12 110.80 1.5508 IC C2 O11 *C1 HA 1.5508 110.80 -119.17 111.41 1.1170 IC HA O11 *C1 HB 1.1170 111.41 -120.80 110.01 1.1146 IC O11 C1 C2 C3 1.4316 110.80 176.77 110.71 1.5573 IC C3 C1 *C2 O21 1.5573 110.71 120.62 108.02 1.4410 !defines S chirality IC C3 C1 *C2 HS 1.5573 110.71 -118.37 106.71 1.1170 !defines S chirality IC C1 C2 O21 C21 1.5508 108.02 147.52 115.15 1.3177 IC C2 O21 C21 C22 1.4410 115.15 179.16 108.63 1.5289 IC C22 O21 *C21 O22 1.5289 108.63 -178.85 126.55 1.2187 IC O21 C21 C22 C23 1.3177 108.63 -177.70 112.21 1.5449 IC C23 C21 *C22 H2R 1.5449 112.21 -121.72 107.88 1.1092 IC H2R C21 *C22 H2S 1.1092 107.88 -117.16 107.60 1.1093 IC C1 C2 C3 O31 1.5508 110.71 176.05 112.62 1.4438 IC O31 C2 *C3 HX 1.4438 112.62 -118.51 106.65 1.1128 IC HX C2 *C3 HY 1.1128 106.65 -115.12 109.46 1.1145 IC C2 C3 O31 C31 1.5573 112.62 87.12 115.04 1.3313 IC C3 O31 C31 C32 1.4438 115.04 -172.98 108.55 1.5288 IC C32 O31 *C31 O32 1.5288 108.55 -178.89 125.60 1.2170 IC O31 C31 C32 C33 1.3313 108.55 -166.73 113.05 1.5447 IC C33 C31 *C32 H2X 1.5447 113.05 -121.10 107.23 1.1103 IC H2X C31 *C32 H2Y 1.1103 107.23 -117.00 108.11 1.1090 IC C21 C22 C23 C24 1.5289 112.21 175.76 112.39 1.5338 IC C24 C22 *C23 H3R 1.5338 112.39 -120.69 109.57 1.1147 IC H3R C22 *C23 H3S 1.1147 109.57 -117.65 109.64 1.1142 IC C22 C23 C24 C25 1.5449 112.39 -179.39 112.35 1.5346 IC C25 C23 *C24 H4R 1.5346 112.35 -121.52 109.41 1.1131 IC H4R C23 *C24 H4S 1.1131 109.41 -117.57 108.97 1.1134 IC C23 C24 C25 C26 1.5338 112.35 176.31 112.80 1.5344 IC C26 C24 *C25 H5R 1.5344 112.80 -121.01 108.95 1.1135 IC H5R C24 *C25 H5S 1.1135 108.95 -117.24 109.16 1.1132 IC C24 C25 C26 C27 1.5346 112.80 -179.44 112.48 1.5356 IC C27 C25 *C26 H6R 1.5356 112.48 -121.49 109.32 1.1129 IC H6R C25 *C26 H6S 1.1129 109.32 -117.47 108.94 1.1132 IC C25 C26 C27 C28 1.5344 112.48 176.92 112.46 1.5398 IC C28 C26 *C27 H7R 1.5398 112.46 -121.38 108.40 1.1139 IC H7R C26 *C27 H7S 1.1139 108.40 -116.93 108.77 1.1139 IC C26 C27 C28 C29 1.5356 112.46 -178.53 111.43 1.5097 IC C29 C27 *C28 H8R 1.5097 111.43 -123.58 107.80 1.1132 IC H8R C27 *C28 H8S 1.1132 107.80 -115.43 108.37 1.1128 IC C27 C28 C29 C210 1.5398 111.43 -126.96 126.62 1.3465 IC C210 C28 *C29 H9R 1.3465 126.62 178.41 114.65 1.1012 IC C28 C29 C210 C211 1.5097 126.62 -1.69 126.32 1.5088 IC C211 C29 *C210 H10R 1.5088 126.32 -179.55 118.79 1.1012 IC C29 C210 C211 C212 1.3465 126.32 93.02 112.15 1.5392 IC C212 C210 *C211 H11R 1.5392 112.15 -121.30 111.28 1.1133 IC H11R C210 *C211 H11S 1.1133 111.28 -117.50 110.00 1.1126 IC C210 C211 C212 C213 1.5088 112.15 -178.81 112.29 1.5354 IC C213 C211 *C212 H12R 1.5354 112.29 -121.34 109.78 1.1133 IC H12R C211 *C212 H12S 1.1133 109.78 -118.01 109.42 1.1144 IC C211 C212 C213 C214 1.5392 112.29 179.81 112.68 1.5345 IC C214 C212 *C213 H13R 1.5345 112.68 -121.26 109.04 1.1132 IC H13R C212 *C213 H13S 1.1132 109.04 -117.39 109.10 1.1131 IC C212 C213 C214 C215 1.5354 112.68 179.80 112.59 1.5347 IC C215 C213 *C214 H14R 1.5347 112.59 -121.29 109.09 1.1132 IC H14R C213 *C214 H14S 1.1132 109.09 -117.37 109.11 1.1133 IC C213 C214 C215 C216 1.5345 112.59 -179.58 112.63 1.5347 IC C216 C214 *C215 H15R 1.5347 112.63 -121.36 109.09 1.1132 IC H15R C214 *C215 H15S 1.1132 109.09 -117.38 109.07 1.1132 IC C214 C215 C216 C217 1.5347 112.63 179.65 112.69 1.5339 IC C217 C215 *C216 H16R 1.5339 112.69 -121.27 109.11 1.1132 IC H16R C215 *C216 H16S 1.1132 109.11 -117.36 109.14 1.1132 IC C215 C216 C217 C218 1.5347 112.69 -179.93 113.30 1.5309 IC C218 C216 *C217 H17R 1.5309 113.30 -121.70 108.75 1.1140 IC H17R C216 *C217 H17S 1.1140 108.75 -116.65 108.73 1.1141 IC C216 C217 C218 H18R 1.5339 113.30 -59.98 110.46 1.1113 IC H18R C217 *C218 H18S 1.1113 110.46 119.84 110.45 1.1114 IC H18R C217 *C218 H18T 1.1113 110.46 -120.09 110.62 1.1112 IC C31 C32 C33 C34 1.5288 113.05 179.24 111.73 1.5343 IC C34 C32 *C33 H3X 1.5343 111.73 -120.85 109.62 1.1140 IC H3X C32 *C33 H3Y 1.1140 109.62 -117.95 109.78 1.1144 IC C32 C33 C34 C35 1.5447 111.73 -176.74 112.91 1.5345 IC C35 C33 *C34 H4X 1.5345 112.91 -121.67 109.15 1.1134 IC H4X C33 *C34 H4Y 1.1134 109.15 -117.32 108.98 1.1134 IC C33 C34 C35 C36 1.5343 112.91 178.63 112.42 1.5349 IC C36 C34 *C35 H5X 1.5349 112.42 -120.99 108.94 1.1133 IC H5X C34 *C35 H5Y 1.1133 108.94 -117.41 109.31 1.1131 IC C34 C35 C36 C37 1.5345 112.42 -176.73 112.80 1.5356 IC C37 C35 *C36 H6X 1.5356 112.80 -121.69 109.16 1.1130 IC H6X C35 *C36 H6Y 1.1130 109.16 -117.32 108.94 1.1133 IC C35 C36 C37 C38 1.5349 112.80 178.92 112.27 1.5402 IC C38 C36 *C37 H7X 1.5402 112.27 -121.37 108.23 1.1139 IC H7X C36 *C37 H7Y 1.1139 108.23 -117.01 109.05 1.1137 IC C36 C37 C38 C39 1.5356 112.27 -174.92 111.69 1.5099 IC C39 C37 *C38 H8X 1.5099 111.69 -124.14 107.77 1.1124 IC H8X C37 *C38 H8Y 1.1124 107.77 -115.13 108.30 1.1128 IC C37 C38 C39 C310 1.5402 111.69 -121.39 127.35 1.3470 IC C310 C38 *C39 H9X 1.3470 127.35 179.11 114.24 1.1012 IC C38 C39 C310 C311 1.5099 127.35 -0.69 127.25 1.5096 IC C311 C39 *C310 H10X 1.5096 127.25 179.82 118.43 1.1012 IC C39 C310 C311 C312 1.3470 127.25 106.03 111.65 1.5393 IC C312 C310 *C311 H11X 1.5393 111.65 -121.49 112.10 1.1123 IC H11X C310 *C311 H11Y 1.1123 112.10 -117.95 109.83 1.1127 IC C310 C311 C312 C313 1.5096 111.65 179.63 112.41 1.5355 IC C313 C311 *C312 H12X 1.5355 112.41 -121.09 109.75 1.1135 IC H12X C311 *C312 H12Y 1.1135 109.75 -118.07 109.46 1.1143 IC C311 C312 C313 C314 1.5393 112.41 -178.89 112.60 1.5347 IC C314 C312 *C313 H13X 1.5347 112.60 -121.37 109.10 1.1131 IC H13X C312 *C313 H13Y 1.1131 109.10 -117.41 109.08 1.1131 IC C312 C313 C314 C315 1.5355 112.60 179.88 112.66 1.5347 IC C315 C313 *C314 H14X 1.5347 112.66 -121.27 109.06 1.1132 IC H14X C313 *C314 H14Y 1.1132 109.06 -117.36 109.14 1.1133 IC C313 C314 C315 C316 1.5347 112.66 -179.12 112.61 1.5348 IC C316 C314 *C315 H15X 1.5348 112.61 -121.34 109.09 1.1132 IC H15X C314 *C315 H15Y 1.1132 109.09 -117.41 109.09 1.1132 IC C314 C315 C316 C317 1.5347 112.61 179.83 112.71 1.5340 IC C317 C315 *C316 H16X 1.5340 112.71 -121.28 109.10 1.1132 IC H16X C315 *C316 H16Y 1.1132 109.10 -117.35 109.13 1.1133 IC C315 C316 C317 C318 1.5348 112.71 -179.67 113.30 1.5309 IC C318 C316 *C317 H17X 1.5309 113.30 -121.68 108.77 1.1141 IC H17X C316 *C317 H17Y 1.1141 108.77 -116.68 108.76 1.1141 IC C316 C317 C318 H18X 1.5340 113.30 -59.94 110.46 1.1113 IC H18X C317 *C318 H18Y 1.1113 110.46 119.86 110.45 1.1113 IC H18X C317 *C318 H18Z 1.1113 110.46 -120.06 110.61 1.1112 RESI DOPE 0.00 ! 2,3-dioleoyl-D-glycero-1-phosphatidylethanolamine ! ! R1 - CH2 ! | (angles and atom names from Sundaralingam) ! R2 - CH ! | ! CH2 - PO4 - CH2 - CH2 - NH3 ! ! Polar Head and glycerol backbone GROUP ! ATOM N NH3L -0.30 ! HN2 ATOM HN1 HCL 0.33 ! | ATOM HN2 HCL 0.33 ! (+) HN1---N---HN3 ATOM HN3 HCL 0.33 ! | ATOM C12 CTL2 0.13 ! | ATOM H12A HAL2 0.09 ! H12A--C12---H12B ATOM H12B HAL2 0.09 ! | 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 OSLP -0.57 ! / \ alpha2 ATOM O12 OSLP -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 0.17 ! HS---C2- - - - - - - ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S ATOM H2S HAL2 0.09 ! | | GROUP ! beta4 ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! C31 ATOM C32 CTL2 -0.22 ! | | 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 H9R HEL1 0.15 ! H9R ---C29 | GROUP ! || (CIS) | ATOM C210 CEL1 -0.15 ! || | ATOM H10R HEL1 0.15 ! H10R---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 CEL1 -0.15 ! | ATOM H9X HEL1 0.15 ! H9X ---C39 GROUP ! || ATOM C310 CEL1 -0.15 ! || ATOM H10X HEL1 0.15 ! H10X---C310 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 CTL2 -0.18 ! | ATOM H16X HAL2 0.09 ! H16X---C316--H16Y ATOM H16Y HAL2 0.09 ! | GROUP ! | ATOM C317 CTL2 -0.18 ! | ATOM H17X HAL2 0.09 ! H17X---C317--H17Y ATOM H17Y HAL2 0.09 ! | GROUP ! | ATOM C318 CTL3 -0.27 ! | ATOM H18X HAL3 0.09 ! H18X---C318--H18Y ATOM H18Y HAL3 0.09 ! | ATOM H18Z HAL3 0.09 ! H18Z ! Polar Head BOND N HN1 N HN2 N HN3 N C12 BOND C12 H12A C12 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 DOUBLE C29 C210 BOND C210 H10R 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 DOUBLE C39 C310 BOND C310 H10X 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 C317 BOND C317 H17X C317 H17Y C317 C318 BOND C318 H18X C318 H18Y C318 H18Z IMPR C21 O21 C22 O22 C31 O31 C32 O32 IC N C12 C11 O12 1.5110 111.97 65.84 112.46 1.4308 IC HN1 C12 *N HN2 1.0342 114.60 119.70 105.60 1.0654 IC HN1 C12 *N HN3 1.0342 114.60 -127.78 110.56 1.0397 IC HN1 N C12 C11 1.0342 114.60 -177.91 111.97 1.5465 IC C11 N *C12 H12A 1.5465 111.97 -121.58 107.97 1.1086 IC H12A N *C12 H12B 1.1086 107.97 -118.25 107.67 1.1104 IC O12 C12 *C11 H11A 1.4308 112.46 -126.31 111.01 1.1167 IC H11A C12 *C11 H11B 1.1167 111.01 -115.41 107.63 1.1146 IC C12 C11 O12 P 1.5465 112.46 -80.62 120.62 1.5839 IC C11 O12 P O11 1.4308 120.62 -156.78 104.60 1.5751 IC O11 O12 *P O13 1.5751 104.60 -117.47 103.31 1.4823 IC O11 O12 *P O14 1.5751 104.60 120.67 107.16 1.4736 IC O12 P O11 C1 1.5839 104.60 -58.82 120.34 1.4318 IC P O11 C1 C2 1.5751 120.34 -92.48 111.72 1.5536 IC C2 O11 *C1 HA 1.5536 111.72 -119.08 108.93 1.1133 IC HA O11 *C1 HB 1.1133 108.93 -117.83 112.18 1.1155 IC O11 C1 C2 C3 1.4318 111.72 162.49 110.59 1.5553 IC C3 C1 *C2 O21 1.5553 110.59 120.51 108.20 1.4410 IC C3 C1 *C2 HS 1.5553 110.59 -117.47 107.37 1.1169 IC C1 C2 O21 C21 1.5536 108.20 145.45 115.07 1.3229 IC C2 O21 C21 C22 1.4410 115.07 175.60 109.17 1.5330 IC C22 O21 *C21 O22 1.5330 109.17 179.92 126.38 1.2173 IC O21 C21 C22 C23 1.3229 109.17 -134.07 111.55 1.5472 IC C23 C21 *C22 H2R 1.5472 111.55 -119.81 106.70 1.1095 IC H2R C21 *C22 H2S 1.1095 106.70 -117.59 109.58 1.1081 IC C1 C2 C3 O31 1.5536 110.59 178.88 111.62 1.4432 IC O31 C2 *C3 HX 1.4432 111.62 -121.40 107.66 1.1142 IC HX C2 *C3 HY 1.1142 107.66 -116.77 107.26 1.1152 IC C2 C3 O31 C31 1.5553 111.62 174.54 113.52 1.3270 IC C3 O31 C31 C32 1.4432 113.52 178.76 109.19 1.5276 IC C32 O31 *C31 O32 1.5276 109.19 -179.68 125.26 1.2176 IC O31 C31 C32 C33 1.3270 109.19 -153.26 112.50 1.5449 IC C33 C31 *C32 H2X 1.5449 112.50 120.40 107.84 1.1092 IC H2X C31 *C32 H2Y 1.1092 107.84 117.16 108.28 1.1081 IC C21 C22 C23 C24 1.5289 112.21 175.76 112.39 1.5338 IC C24 C22 *C23 H3R 1.5338 112.39 -120.69 109.57 1.1147 IC H3R C22 *C23 H3S 1.1147 109.57 -117.65 109.64 1.1142 IC C22 C23 C24 C25 1.5449 112.39 -179.39 112.35 1.5346 IC C25 C23 *C24 H4R 1.5346 112.35 -121.52 109.41 1.1131 IC H4R C23 *C24 H4S 1.1131 109.41 -117.57 108.97 1.1134 IC C23 C24 C25 C26 1.5338 112.35 176.31 112.80 1.5344 IC C26 C24 *C25 H5R 1.5344 112.80 -121.01 108.95 1.1135 IC H5R C24 *C25 H5S 1.1135 108.95 -117.24 109.16 1.1132 IC C24 C25 C26 C27 1.5346 112.80 -179.44 112.48 1.5356 IC C27 C25 *C26 H6R 1.5356 112.48 -121.49 109.32 1.1129 IC H6R C25 *C26 H6S 1.1129 109.32 -117.47 108.94 1.1132 IC C25 C26 C27 C28 1.5344 112.48 176.92 112.46 1.5398 IC C28 C26 *C27 H7R 1.5398 112.46 -121.38 108.40 1.1139 IC H7R C26 *C27 H7S 1.1139 108.40 -116.93 108.77 1.1139 IC C26 C27 C28 C29 1.5356 112.46 -178.53 111.43 1.5097 IC C29 C27 *C28 H8R 1.5097 111.43 -123.58 107.80 1.1132 IC H8R C27 *C28 H8S 1.1132 107.80 -115.43 108.37 1.1128 IC C27 C28 C29 C210 1.5398 111.43 -126.96 126.62 1.3465 IC C210 C28 *C29 H9R 1.3465 126.62 178.41 114.65 1.1012 IC C28 C29 C210 C211 1.5097 126.62 -1.69 126.32 1.5088 IC C211 C29 *C210 H10R 1.5088 126.32 -179.55 118.79 1.1012 IC C29 C210 C211 C212 1.3465 126.32 93.02 112.15 1.5392 IC C212 C210 *C211 H11R 1.5392 112.15 -121.30 111.28 1.1133 IC H11R C210 *C211 H11S 1.1133 111.28 -117.50 110.00 1.1126 IC C210 C211 C212 C213 1.5088 112.15 -178.81 112.29 1.5354 IC C213 C211 *C212 H12R 1.5354 112.29 -121.34 109.78 1.1133 IC H12R C211 *C212 H12S 1.1133 109.78 -118.01 109.42 1.1144 IC C211 C212 C213 C214 1.5392 112.29 179.81 112.68 1.5345 IC C214 C212 *C213 H13R 1.5345 112.68 -121.26 109.04 1.1132 IC H13R C212 *C213 H13S 1.1132 109.04 -117.39 109.10 1.1131 IC C212 C213 C214 C215 1.5354 112.68 179.80 112.59 1.5347 IC C215 C213 *C214 H14R 1.5347 112.59 -121.29 109.09 1.1132 IC H14R C213 *C214 H14S 1.1132 109.09 -117.37 109.11 1.1133 IC C213 C214 C215 C216 1.5345 112.59 -179.58 112.63 1.5347 IC C216 C214 *C215 H15R 1.5347 112.63 -121.36 109.09 1.1132 IC H15R C214 *C215 H15S 1.1132 109.09 -117.38 109.07 1.1132 IC C214 C215 C216 C217 1.5347 112.63 179.65 112.69 1.5339 IC C217 C215 *C216 H16R 1.5339 112.69 -121.27 109.11 1.1132 IC H16R C215 *C216 H16S 1.1132 109.11 -117.36 109.14 1.1132 IC C215 C216 C217 C218 1.5347 112.69 -179.93 113.30 1.5309 IC C218 C216 *C217 H17R 1.5309 113.30 -121.70 108.75 1.1140 IC H17R C216 *C217 H17S 1.1140 108.75 -116.65 108.73 1.1141 IC C216 C217 C218 H18R 1.5339 113.30 -59.98 110.46 1.1113 IC H18R C217 *C218 H18S 1.1113 110.46 119.84 110.45 1.1114 IC H18R C217 *C218 H18T 1.1113 110.46 -120.09 110.62 1.1112 IC C31 C32 C33 C34 1.5288 113.05 179.24 111.73 1.5343 IC C34 C32 *C33 H3X 1.5343 111.73 -120.85 109.62 1.1140 IC H3X C32 *C33 H3Y 1.1140 109.62 -117.95 109.78 1.1144 IC C32 C33 C34 C35 1.5447 111.73 -176.74 112.91 1.5345 IC C35 C33 *C34 H4X 1.5345 112.91 -121.67 109.15 1.1134 IC H4X C33 *C34 H4Y 1.1134 109.15 -117.32 108.98 1.1134 IC C33 C34 C35 C36 1.5343 112.91 178.63 112.42 1.5349 IC C36 C34 *C35 H5X 1.5349 112.42 -120.99 108.94 1.1133 IC H5X C34 *C35 H5Y 1.1133 108.94 -117.41 109.31 1.1131 IC C34 C35 C36 C37 1.5345 112.42 -176.73 112.80 1.5356 IC C37 C35 *C36 H6X 1.5356 112.80 -121.69 109.16 1.1130 IC H6X C35 *C36 H6Y 1.1130 109.16 -117.32 108.94 1.1133 IC C35 C36 C37 C38 1.5349 112.80 178.92 112.27 1.5402 IC C38 C36 *C37 H7X 1.5402 112.27 -121.37 108.23 1.1139 IC H7X C36 *C37 H7Y 1.1139 108.23 -117.01 109.05 1.1137 IC C36 C37 C38 C39 1.5356 112.27 -174.92 111.69 1.5099 IC C39 C37 *C38 H8X 1.5099 111.69 -124.14 107.77 1.1124 IC H8X C37 *C38 H8Y 1.1124 107.77 -115.13 108.30 1.1128 IC C37 C38 C39 C310 1.5402 111.69 -121.39 127.35 1.3470 IC C310 C38 *C39 H9X 1.3470 127.35 179.11 114.24 1.1012 IC C38 C39 C310 C311 1.5099 127.35 -0.69 127.25 1.5096 IC C311 C39 *C310 H10X 1.5096 127.25 179.82 118.43 1.1012 IC C39 C310 C311 C312 1.3470 127.25 106.03 111.65 1.5393 IC C312 C310 *C311 H11X 1.5393 111.65 -121.49 112.10 1.1123 IC H11X C310 *C311 H11Y 1.1123 112.10 -117.95 109.83 1.1127 IC C310 C311 C312 C313 1.5096 111.65 179.63 112.41 1.5355 IC C313 C311 *C312 H12X 1.5355 112.41 -121.09 109.75 1.1135 IC H12X C311 *C312 H12Y 1.1135 109.75 -118.07 109.46 1.1143 IC C311 C312 C313 C314 1.5393 112.41 -178.89 112.60 1.5347 IC C314 C312 *C313 H13X 1.5347 112.60 -121.37 109.10 1.1131 IC H13X C312 *C313 H13Y 1.1131 109.10 -117.41 109.08 1.1131 IC C312 C313 C314 C315 1.5355 112.60 179.88 112.66 1.5347 IC C315 C313 *C314 H14X 1.5347 112.66 -121.27 109.06 1.1132 IC H14X C313 *C314 H14Y 1.1132 109.06 -117.36 109.14 1.1133 IC C313 C314 C315 C316 1.5347 112.66 -179.12 112.61 1.5348 IC C316 C314 *C315 H15X 1.5348 112.61 -121.34 109.09 1.1132 IC H15X C314 *C315 H15Y 1.1132 109.09 -117.41 109.09 1.1132 IC C314 C315 C316 C317 1.5347 112.61 179.83 112.71 1.5340 IC C317 C315 *C316 H16X 1.5340 112.71 -121.28 109.10 1.1132 IC H16X C315 *C316 H16Y 1.1132 109.10 -117.35 109.13 1.1133 IC C315 C316 C317 C318 1.5348 112.71 -179.67 113.30 1.5309 IC C318 C316 *C317 H17X 1.5309 113.30 -121.68 108.77 1.1141 IC H17X C316 *C317 H17Y 1.1141 108.77 -116.68 108.76 1.1141 IC C316 C317 C318 H18X 1.5340 113.30 -59.94 110.46 1.1113 IC H18X C317 *C318 H18Y 1.1113 110.46 119.86 110.45 1.1113 IC H18X C317 *C318 H18Z 1.1113 110.46 -120.06 110.61 1.1112 RESI DOPS -1.00 ! 2,3-dioleoyl-D-glycero-1-phosphatidylserine ! ! R1 - CH2 ! | (-) ! R2 - CH CO2 ! | (-) | (+) ! CH2 - PO4 - CH2 - CH - NH3 ! ! Polar Head and glycerol backbone GROUP ! ATOM N NH3L -0.30 ! HN2 ATOM HN1 HCL 0.33 ! | ATOM HN2 HCL 0.33 ! | ATOM HN3 HCL 0.33 ! | ATOM C12 CTL1 0.21 ! (+) HN1---N---HN3 ATOM H12A HBL 0.10 ! | GROUP ! | O13A (-) ATOM C13 CCL 0.34 ! | || ATOM O13A OCL -0.67 ! H12A--C12----C13---O13B ATOM O13B OCL -0.67 ! | 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 O12 OSLP -0.57 ! / \ alpha2 ATOM O11 OSLP -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 0.17 ! HS---C2-------------- ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 | ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S | ATOM H2S HAL2 0.09 ! | | GROUP ! | beta4 | ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! | HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! | O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! | C31 ATOM C32 CTL2 -0.22 ! | | 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 H9R HEL1 0.15 ! H9R ---C29 | GROUP ! || (CIS) | ATOM C210 CEL1 -0.15 ! || | ATOM H10R HEL1 0.15 ! H10R---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 CEL1 -0.15 ! | ATOM H9X HEL1 0.15 ! H9X ---C39 GROUP ! || ATOM C310 CEL1 -0.15 ! || ATOM H10X HEL1 0.15 ! H10X---C310 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 CTL2 -0.18 ! | ATOM H16X HAL2 0.09 ! H16X---C316--H16Y ATOM H16Y HAL2 0.09 ! | GROUP ! | ATOM C317 CTL2 -0.18 ! | ATOM H17X HAL2 0.09 ! H17X---C317--H17Y ATOM H17Y HAL2 0.09 ! | GROUP ! | ATOM C318 CTL3 -0.27 ! | ATOM H18X HAL3 0.09 ! H18X---C318--H18Y ATOM H18Y HAL3 0.09 ! | ATOM H18Z HAL3 0.09 ! H18Z ! Polar Head BOND N HN1 N HN2 N HN3 N C12 BOND O13B C13 C13 C12 DOUBLE C13 O13A BOND C12 H12A C12 C11 C1 O11 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 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 DOUBLE C29 C210 BOND C210 H10R 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 DOUBLE C39 C310 BOND C310 H10X 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 C317 BOND C317 H17X C317 H17Y C317 C318 BOND C318 H18X C318 H18Y C318 H18Z IMPR C21 O21 C22 O22 C31 O31 C32 O32 C13 C12 O13B O13A IC N C12 C11 O12 1.4924 109.59 -36.83 114.43 1.4356 IC N C12 C13 O13B 1.4924 110.59 -179.72 118.02 1.2545 IC HN1 C12 *N HN2 1.0346 106.39 118.04 106.67 1.0582 IC HN1 C12 *N HN3 1.0346 106.39 -118.31 107.13 1.0373 IC HN1 N C12 C11 1.0346 106.39 -47.71 109.59 1.5667 IC C11 N *C12 C13 1.5667 109.59 124.17 110.59 1.5415 IC C13 N *C12 H12A 1.5415 110.59 116.85 107.76 1.0804 IC O13B C12 *C13 O13A 1.2545 118.02 -178.76 118.14 1.2642 IC O12 C12 *C11 H11A 1.4356 114.43 -124.67 108.62 1.1152 IC H11A C12 *C11 H11B 1.1152 108.62 -115.01 108.11 1.1136 IC C12 C11 O12 P 1.5667 114.43 -57.62 123.15 1.5823 IC C11 O12 P O11 1.4356 123.15 -33.91 102.25 1.5778 IC O11 O12 *P O13 1.5778 102.25 113.53 104.91 1.4849 IC O11 O12 *P O14 1.5778 102.25 -117.35 110.47 1.4716 IC O12 P O11 C1 1.5823 102.25 153.73 122.12 1.4299 IC P O11 C1 C2 1.5778 122.12 103.33 112.63 1.5620 IC C2 O11 *C1 HA 1.5620 112.63 -124.50 113.71 1.1165 IC HA O11 *C1 HB 1.1165 113.71 -117.26 106.84 1.1126 IC O11 C1 C2 C3 1.4299 112.63 11.79 111.98 1.5610 IC C3 C1 *C2 O21 1.5610 111.98 121.40 109.82 1.4435 IC C3 C1 *C2 HS 1.5610 111.98 -117.10 108.48 1.1163 IC C1 C2 O21 C21 1.5620 109.82 68.92 114.10 1.3212 IC C2 O21 C21 C22 1.4435 114.10 -166.83 108.56 1.5296 IC C22 O21 *C21 O22 1.5296 108.56 178.35 126.33 1.2167 IC O21 C21 C22 C23 1.3212 108.56 171.14 112.38 1.5479 IC C23 C21 *C22 H2R 1.5479 112.38 -120.89 106.82 1.1096 IC H2R C21 *C22 H2S 1.1096 106.82 -116.68 108.48 1.1079 IC C1 C2 C3 O31 1.5620 111.98 166.06 113.99 1.4460 IC O31 C2 *C3 HX 1.4460 113.99 -119.10 106.66 1.1129 IC HX C2 *C3 HY 1.1129 106.66 -115.17 109.32 1.1144 IC C2 C3 O31 C31 1.5610 113.99 74.23 115.62 1.3230 IC C3 O31 C31 C32 1.4460 115.62 177.35 110.26 1.5339 IC C32 O31 *C31 O32 1.5339 110.26 -179.39 126.39 1.2158 IC O31 C31 C32 C33 1.3230 110.26 15.26 114.53 1.5470 IC C33 C31 *C32 H2X 1.5470 114.53 121.61 106.59 1.1100 IC H2X C31 *C32 H2Y 1.1100 106.59 116.04 107.18 1.1088 IC C21 C22 C23 C24 1.5289 112.21 175.76 112.39 1.5338 IC C24 C22 *C23 H3R 1.5338 112.39 -120.69 109.57 1.1147 IC H3R C22 *C23 H3S 1.1147 109.57 -117.65 109.64 1.1142 IC C22 C23 C24 C25 1.5449 112.39 -179.39 112.35 1.5346 IC C25 C23 *C24 H4R 1.5346 112.35 -121.52 109.41 1.1131 IC H4R C23 *C24 H4S 1.1131 109.41 -117.57 108.97 1.1134 IC C23 C24 C25 C26 1.5338 112.35 176.31 112.80 1.5344 IC C26 C24 *C25 H5R 1.5344 112.80 -121.01 108.95 1.1135 IC H5R C24 *C25 H5S 1.1135 108.95 -117.24 109.16 1.1132 IC C24 C25 C26 C27 1.5346 112.80 -179.44 112.48 1.5356 IC C27 C25 *C26 H6R 1.5356 112.48 -121.49 109.32 1.1129 IC H6R C25 *C26 H6S 1.1129 109.32 -117.47 108.94 1.1132 IC C25 C26 C27 C28 1.5344 112.48 176.92 112.46 1.5398 IC C28 C26 *C27 H7R 1.5398 112.46 -121.38 108.40 1.1139 IC H7R C26 *C27 H7S 1.1139 108.40 -116.93 108.77 1.1139 IC C26 C27 C28 C29 1.5356 112.46 -178.53 111.43 1.5097 IC C29 C27 *C28 H8R 1.5097 111.43 -123.58 107.80 1.1132 IC H8R C27 *C28 H8S 1.1132 107.80 -115.43 108.37 1.1128 IC C27 C28 C29 C210 1.5398 111.43 -126.96 126.62 1.3465 IC C210 C28 *C29 H9R 1.3465 126.62 178.41 114.65 1.1012 IC C28 C29 C210 C211 1.5097 126.62 -1.69 126.32 1.5088 IC C211 C29 *C210 H10R 1.5088 126.32 -179.55 118.79 1.1012 IC C29 C210 C211 C212 1.3465 126.32 93.02 112.15 1.5392 IC C212 C210 *C211 H11R 1.5392 112.15 -121.30 111.28 1.1133 IC H11R C210 *C211 H11S 1.1133 111.28 -117.50 110.00 1.1126 IC C210 C211 C212 C213 1.5088 112.15 -178.81 112.29 1.5354 IC C213 C211 *C212 H12R 1.5354 112.29 -121.34 109.78 1.1133 IC H12R C211 *C212 H12S 1.1133 109.78 -118.01 109.42 1.1144 IC C211 C212 C213 C214 1.5392 112.29 179.81 112.68 1.5345 IC C214 C212 *C213 H13R 1.5345 112.68 -121.26 109.04 1.1132 IC H13R C212 *C213 H13S 1.1132 109.04 -117.39 109.10 1.1131 IC C212 C213 C214 C215 1.5354 112.68 179.80 112.59 1.5347 IC C215 C213 *C214 H14R 1.5347 112.59 -121.29 109.09 1.1132 IC H14R C213 *C214 H14S 1.1132 109.09 -117.37 109.11 1.1133 IC C213 C214 C215 C216 1.5345 112.59 -179.58 112.63 1.5347 IC C216 C214 *C215 H15R 1.5347 112.63 -121.36 109.09 1.1132 IC H15R C214 *C215 H15S 1.1132 109.09 -117.38 109.07 1.1132 IC C214 C215 C216 C217 1.5347 112.63 179.65 112.69 1.5339 IC C217 C215 *C216 H16R 1.5339 112.69 -121.27 109.11 1.1132 IC H16R C215 *C216 H16S 1.1132 109.11 -117.36 109.14 1.1132 IC C215 C216 C217 C218 1.5347 112.69 -179.93 113.30 1.5309 IC C218 C216 *C217 H17R 1.5309 113.30 -121.70 108.75 1.1140 IC H17R C216 *C217 H17S 1.1140 108.75 -116.65 108.73 1.1141 IC C216 C217 C218 H18R 1.5339 113.30 -59.98 110.46 1.1113 IC H18R C217 *C218 H18S 1.1113 110.46 119.84 110.45 1.1114 IC H18R C217 *C218 H18T 1.1113 110.46 -120.09 110.62 1.1112 IC C31 C32 C33 C34 1.5288 113.05 179.24 111.73 1.5343 IC C34 C32 *C33 H3X 1.5343 111.73 -120.85 109.62 1.1140 IC H3X C32 *C33 H3Y 1.1140 109.62 -117.95 109.78 1.1144 IC C32 C33 C34 C35 1.5447 111.73 -176.74 112.91 1.5345 IC C35 C33 *C34 H4X 1.5345 112.91 -121.67 109.15 1.1134 IC H4X C33 *C34 H4Y 1.1134 109.15 -117.32 108.98 1.1134 IC C33 C34 C35 C36 1.5343 112.91 178.63 112.42 1.5349 IC C36 C34 *C35 H5X 1.5349 112.42 -120.99 108.94 1.1133 IC H5X C34 *C35 H5Y 1.1133 108.94 -117.41 109.31 1.1131 IC C34 C35 C36 C37 1.5345 112.42 -176.73 112.80 1.5356 IC C37 C35 *C36 H6X 1.5356 112.80 -121.69 109.16 1.1130 IC H6X C35 *C36 H6Y 1.1130 109.16 -117.32 108.94 1.1133 IC C35 C36 C37 C38 1.5349 112.80 178.92 112.27 1.5402 IC C38 C36 *C37 H7X 1.5402 112.27 -121.37 108.23 1.1139 IC H7X C36 *C37 H7Y 1.1139 108.23 -117.01 109.05 1.1137 IC C36 C37 C38 C39 1.5356 112.27 -174.92 111.69 1.5099 IC C39 C37 *C38 H8X 1.5099 111.69 -124.14 107.77 1.1124 IC H8X C37 *C38 H8Y 1.1124 107.77 -115.13 108.30 1.1128 IC C37 C38 C39 C310 1.5402 111.69 -121.39 127.35 1.3470 IC C310 C38 *C39 H9X 1.3470 127.35 179.11 114.24 1.1012 IC C38 C39 C310 C311 1.5099 127.35 -0.69 127.25 1.5096 IC C311 C39 *C310 H10X 1.5096 127.25 179.82 118.43 1.1012 IC C39 C310 C311 C312 1.3470 127.25 106.03 111.65 1.5393 IC C312 C310 *C311 H11X 1.5393 111.65 -121.49 112.10 1.1123 IC H11X C310 *C311 H11Y 1.1123 112.10 -117.95 109.83 1.1127 IC C310 C311 C312 C313 1.5096 111.65 179.63 112.41 1.5355 IC C313 C311 *C312 H12X 1.5355 112.41 -121.09 109.75 1.1135 IC H12X C311 *C312 H12Y 1.1135 109.75 -118.07 109.46 1.1143 IC C311 C312 C313 C314 1.5393 112.41 -178.89 112.60 1.5347 IC C314 C312 *C313 H13X 1.5347 112.60 -121.37 109.10 1.1131 IC H13X C312 *C313 H13Y 1.1131 109.10 -117.41 109.08 1.1131 IC C312 C313 C314 C315 1.5355 112.60 179.88 112.66 1.5347 IC C315 C313 *C314 H14X 1.5347 112.66 -121.27 109.06 1.1132 IC H14X C313 *C314 H14Y 1.1132 109.06 -117.36 109.14 1.1133 IC C313 C314 C315 C316 1.5347 112.66 -179.12 112.61 1.5348 IC C316 C314 *C315 H15X 1.5348 112.61 -121.34 109.09 1.1132 IC H15X C314 *C315 H15Y 1.1132 109.09 -117.41 109.09 1.1132 IC C314 C315 C316 C317 1.5347 112.61 179.83 112.71 1.5340 IC C317 C315 *C316 H16X 1.5340 112.71 -121.28 109.10 1.1132 IC H16X C315 *C316 H16Y 1.1132 109.10 -117.35 109.13 1.1133 IC C315 C316 C317 C318 1.5348 112.71 -179.67 113.30 1.5309 IC C318 C316 *C317 H17X 1.5309 113.30 -121.68 108.77 1.1141 IC H17X C316 *C317 H17Y 1.1141 108.77 -116.68 108.76 1.1141 IC C316 C317 C318 H18X 1.5340 113.30 -59.94 110.46 1.1113 IC H18X C317 *C318 H18Y 1.1113 110.46 119.86 110.45 1.1113 IC H18X C317 *C318 H18Z 1.1113 110.46 -120.06 110.61 1.1112 RESI DOPA -1.00 ! 2,3-dioleoyl-D-glycero-1-phosphatidic acid ! ! R1 - CH2 ! | ! R2 - CH ! | (-) ! CH2 - PO4 - H ! ! Polar Head and glycerol backbone GROUP ! H12 ! | ATOM P PL 1.50 ! (-) O13 O12 ATOM O13 O2L -0.82 ! \ / alpha3 ATOM O14 O2L -0.82 ! P (+) ATOM O12 OHL -0.68 ! / \ alpha2 ATOM H12 HOL 0.34 ! (-) O14 O11 ATOM O11 OSLP -0.62 ! | ATOM C1 CTL2 -0.08 ! | alpha1 ATOM HA HAL2 0.09 ! HA---C1---HB ATOM HB HAL2 0.09 ! | theta1 GROUP ! | ATOM C2 CTL1 0.17 ! HS---C2-------------- ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 | ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S | ATOM H2S HAL2 0.09 ! | | GROUP ! | beta4 | ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! | HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! | O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! | C31 ATOM C32 CTL2 -0.22 ! | | 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 H9R HEL1 0.15 ! H9R ---C29 | GROUP ! || (CIS) | ATOM C210 CEL1 -0.15 ! || | ATOM H10R HEL1 0.15 ! H10R---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 CEL1 -0.15 ! | ATOM H9X HEL1 0.15 ! H9X ---C39 GROUP ! || ATOM C310 CEL1 -0.15 ! || ATOM H10X HEL1 0.15 ! H10X---C310 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 CTL2 -0.18 ! | ATOM H16X HAL2 0.09 ! H16X---C316--H16Y ATOM H16Y HAL2 0.09 ! | GROUP ! | ATOM C317 CTL2 -0.18 ! | ATOM H17X HAL2 0.09 ! H17X---C317--H17Y ATOM H17Y HAL2 0.09 ! | GROUP ! | ATOM C318 CTL3 -0.27 ! | ATOM H18X HAL3 0.09 ! H18X---C318--H18Y ATOM H18Y HAL3 0.09 ! | ATOM H18Z HAL3 0.09 ! H18Z ! Polar Head BOND O12 P P O11 P O13 P O14 BOND O12 H12 O11 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 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 DOUBLE C29 C210 BOND C210 H10R 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 DOUBLE C39 C310 BOND C310 H10X 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 C317 BOND C317 H17X C317 H17Y C317 C318 BOND C318 H18X C318 H18Y C318 H18Z IMPR C21 O21 C22 O22 C31 O31 C32 O32 IC O11 P O12 H12 1.5787 106.47 -176.07 105.33 0.9598 IC O12 O11 *P O13 1.5649 106.47 112.30 110.73 1.4710 IC O12 O11 *P O14 1.5649 106.47 -112.57 112.05 1.4711 IC O12 P O11 C1 1.5649 106.47 -66.24 121.23 1.4324 IC P O11 C1 C2 1.5787 121.23 -118.39 111.55 1.5575 IC C2 O11 *C1 HA 1.5575 111.55 -120.41 108.18 1.1110 IC HA O11 *C1 HB 1.1110 108.18 -118.59 113.07 1.1183 IC O11 C1 C2 C3 1.4324 111.55 53.40 111.33 1.5563 IC C3 C1 *C2 O21 1.5563 111.33 120.55 109.40 1.4416 IC C3 C1 *C2 HS 1.5563 111.33 -117.52 108.24 1.1150 IC C1 C2 O21 C21 1.5575 109.40 69.37 114.94 1.3195 IC C2 O21 C21 C22 1.4416 114.94 -160.31 109.54 1.5319 IC C22 O21 *C21 O22 1.5319 109.54 176.37 126.44 1.2150 IC O21 C21 C22 C23 1.3195 109.54 -119.57 113.41 1.5464 IC C23 C21 *C22 H2R 1.5464 113.41 -119.29 105.57 1.1109 IC H2R C21 *C22 H2S 1.1109 105.57 -116.59 109.59 1.1088 IC C1 C2 C3 O31 1.5575 111.33 -164.59 113.02 1.4460 IC O31 C2 *C3 HX 1.4460 113.02 -127.61 109.11 1.1151 IC HX C2 *C3 HY 1.1151 109.11 -114.61 107.22 1.1116 IC C2 C3 O31 C31 1.5563 113.02 -100.10 116.86 1.3192 IC C3 O31 C31 C32 1.4460 116.86 -168.86 107.89 1.5336 IC C32 O31 *C31 O32 1.5336 107.89 177.06 127.12 1.2154 IC O31 C31 C32 C33 1.3192 107.89 -165.38 112.39 1.5426 IC C33 C31 *C32 H2X 1.5426 112.39 122.05 108.50 1.1086 IC H2X C31 *C32 H2Y 1.1086 108.50 117.11 107.05 1.1092 IC C21 C22 C23 C24 1.5289 112.21 175.76 112.39 1.5338 IC C24 C22 *C23 H3R 1.5338 112.39 -120.69 109.57 1.1147 IC H3R C22 *C23 H3S 1.1147 109.57 -117.65 109.64 1.1142 IC C22 C23 C24 C25 1.5449 112.39 -179.39 112.35 1.5346 IC C25 C23 *C24 H4R 1.5346 112.35 -121.52 109.41 1.1131 IC H4R C23 *C24 H4S 1.1131 109.41 -117.57 108.97 1.1134 IC C23 C24 C25 C26 1.5338 112.35 176.31 112.80 1.5344 IC C26 C24 *C25 H5R 1.5344 112.80 -121.01 108.95 1.1135 IC H5R C24 *C25 H5S 1.1135 108.95 -117.24 109.16 1.1132 IC C24 C25 C26 C27 1.5346 112.80 -179.44 112.48 1.5356 IC C27 C25 *C26 H6R 1.5356 112.48 -121.49 109.32 1.1129 IC H6R C25 *C26 H6S 1.1129 109.32 -117.47 108.94 1.1132 IC C25 C26 C27 C28 1.5344 112.48 176.92 112.46 1.5398 IC C28 C26 *C27 H7R 1.5398 112.46 -121.38 108.40 1.1139 IC H7R C26 *C27 H7S 1.1139 108.40 -116.93 108.77 1.1139 IC C26 C27 C28 C29 1.5356 112.46 -178.53 111.43 1.5097 IC C29 C27 *C28 H8R 1.5097 111.43 -123.58 107.80 1.1132 IC H8R C27 *C28 H8S 1.1132 107.80 -115.43 108.37 1.1128 IC C27 C28 C29 C210 1.5398 111.43 -126.96 126.62 1.3465 IC C210 C28 *C29 H9R 1.3465 126.62 178.41 114.65 1.1012 IC C28 C29 C210 C211 1.5097 126.62 -1.69 126.32 1.5088 IC C211 C29 *C210 H10R 1.5088 126.32 -179.55 118.79 1.1012 IC C29 C210 C211 C212 1.3465 126.32 93.02 112.15 1.5392 IC C212 C210 *C211 H11R 1.5392 112.15 -121.30 111.28 1.1133 IC H11R C210 *C211 H11S 1.1133 111.28 -117.50 110.00 1.1126 IC C210 C211 C212 C213 1.5088 112.15 -178.81 112.29 1.5354 IC C213 C211 *C212 H12R 1.5354 112.29 -121.34 109.78 1.1133 IC H12R C211 *C212 H12S 1.1133 109.78 -118.01 109.42 1.1144 IC C211 C212 C213 C214 1.5392 112.29 179.81 112.68 1.5345 IC C214 C212 *C213 H13R 1.5345 112.68 -121.26 109.04 1.1132 IC H13R C212 *C213 H13S 1.1132 109.04 -117.39 109.10 1.1131 IC C212 C213 C214 C215 1.5354 112.68 179.80 112.59 1.5347 IC C215 C213 *C214 H14R 1.5347 112.59 -121.29 109.09 1.1132 IC H14R C213 *C214 H14S 1.1132 109.09 -117.37 109.11 1.1133 IC C213 C214 C215 C216 1.5345 112.59 -179.58 112.63 1.5347 IC C216 C214 *C215 H15R 1.5347 112.63 -121.36 109.09 1.1132 IC H15R C214 *C215 H15S 1.1132 109.09 -117.38 109.07 1.1132 IC C214 C215 C216 C217 1.5347 112.63 179.65 112.69 1.5339 IC C217 C215 *C216 H16R 1.5339 112.69 -121.27 109.11 1.1132 IC H16R C215 *C216 H16S 1.1132 109.11 -117.36 109.14 1.1132 IC C215 C216 C217 C218 1.5347 112.69 -179.93 113.30 1.5309 IC C218 C216 *C217 H17R 1.5309 113.30 -121.70 108.75 1.1140 IC H17R C216 *C217 H17S 1.1140 108.75 -116.65 108.73 1.1141 IC C216 C217 C218 H18R 1.5339 113.30 -59.98 110.46 1.1113 IC H18R C217 *C218 H18S 1.1113 110.46 119.84 110.45 1.1114 IC H18R C217 *C218 H18T 1.1113 110.46 -120.09 110.62 1.1112 IC C31 C32 C33 C34 1.5288 113.05 179.24 111.73 1.5343 IC C34 C32 *C33 H3X 1.5343 111.73 -120.85 109.62 1.1140 IC H3X C32 *C33 H3Y 1.1140 109.62 -117.95 109.78 1.1144 IC C32 C33 C34 C35 1.5447 111.73 -176.74 112.91 1.5345 IC C35 C33 *C34 H4X 1.5345 112.91 -121.67 109.15 1.1134 IC H4X C33 *C34 H4Y 1.1134 109.15 -117.32 108.98 1.1134 IC C33 C34 C35 C36 1.5343 112.91 178.63 112.42 1.5349 IC C36 C34 *C35 H5X 1.5349 112.42 -120.99 108.94 1.1133 IC H5X C34 *C35 H5Y 1.1133 108.94 -117.41 109.31 1.1131 IC C34 C35 C36 C37 1.5345 112.42 -176.73 112.80 1.5356 IC C37 C35 *C36 H6X 1.5356 112.80 -121.69 109.16 1.1130 IC H6X C35 *C36 H6Y 1.1130 109.16 -117.32 108.94 1.1133 IC C35 C36 C37 C38 1.5349 112.80 178.92 112.27 1.5402 IC C38 C36 *C37 H7X 1.5402 112.27 -121.37 108.23 1.1139 IC H7X C36 *C37 H7Y 1.1139 108.23 -117.01 109.05 1.1137 IC C36 C37 C38 C39 1.5356 112.27 -174.92 111.69 1.5099 IC C39 C37 *C38 H8X 1.5099 111.69 -124.14 107.77 1.1124 IC H8X C37 *C38 H8Y 1.1124 107.77 -115.13 108.30 1.1128 IC C37 C38 C39 C310 1.5402 111.69 -121.39 127.35 1.3470 IC C310 C38 *C39 H9X 1.3470 127.35 179.11 114.24 1.1012 IC C38 C39 C310 C311 1.5099 127.35 -0.69 127.25 1.5096 IC C311 C39 *C310 H10X 1.5096 127.25 179.82 118.43 1.1012 IC C39 C310 C311 C312 1.3470 127.25 106.03 111.65 1.5393 IC C312 C310 *C311 H11X 1.5393 111.65 -121.49 112.10 1.1123 IC H11X C310 *C311 H11Y 1.1123 112.10 -117.95 109.83 1.1127 IC C310 C311 C312 C313 1.5096 111.65 179.63 112.41 1.5355 IC C313 C311 *C312 H12X 1.5355 112.41 -121.09 109.75 1.1135 IC H12X C311 *C312 H12Y 1.1135 109.75 -118.07 109.46 1.1143 IC C311 C312 C313 C314 1.5393 112.41 -178.89 112.60 1.5347 IC C314 C312 *C313 H13X 1.5347 112.60 -121.37 109.10 1.1131 IC H13X C312 *C313 H13Y 1.1131 109.10 -117.41 109.08 1.1131 IC C312 C313 C314 C315 1.5355 112.60 179.88 112.66 1.5347 IC C315 C313 *C314 H14X 1.5347 112.66 -121.27 109.06 1.1132 IC H14X C313 *C314 H14Y 1.1132 109.06 -117.36 109.14 1.1133 IC C313 C314 C315 C316 1.5347 112.66 -179.12 112.61 1.5348 IC C316 C314 *C315 H15X 1.5348 112.61 -121.34 109.09 1.1132 IC H15X C314 *C315 H15Y 1.1132 109.09 -117.41 109.09 1.1132 IC C314 C315 C316 C317 1.5347 112.61 179.83 112.71 1.5340 IC C317 C315 *C316 H16X 1.5340 112.71 -121.28 109.10 1.1132 IC H16X C315 *C316 H16Y 1.1132 109.10 -117.35 109.13 1.1133 IC C315 C316 C317 C318 1.5348 112.71 -179.67 113.30 1.5309 IC C318 C316 *C317 H17X 1.5309 113.30 -121.68 108.77 1.1141 IC H17X C316 *C317 H17Y 1.1141 108.77 -116.68 108.76 1.1141 IC C316 C317 C318 H18X 1.5340 113.30 -59.94 110.46 1.1113 IC H18X C317 *C318 H18Y 1.1113 110.46 119.86 110.45 1.1113 IC H18X C317 *C318 H18Z 1.1113 110.46 -120.06 110.61 1.1112 RESI DOPG -1.00 ! 2,3-dioleoyl-D-glycero-1-phosphatidylglycerol ! ! R1 - CH2 ! | ! R2 - CH ! | ! CH2 - PO4 - CH2 - CH(OH) - CH2OH ! ! Polar Head and glycerol backbone GROUP ! ATOM C13 CTL2 0.05 ! ATOM H13A HAL2 0.09 ! H13A ATOM H13B HAL2 0.09 ! | ATOM OC3 OHL -0.65 ! | ATOM HO3 HOL 0.42 ! H13B--C13---OC3--HO3 GROUP ! | ATOM C12 CTL1 0.14 ! | ATOM H12A HAL1 0.09 ! | ATOM OC2 OHL -0.65 ! H12A--C12---OC2--HO2 ATOM HO2 HOL 0.42 ! | 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 O12 OSLP -0.57 ! / \ alpha2 ATOM O11 OSLP -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 0.17 ! HS---C2-------------- ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 | ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S | ATOM H2S HAL2 0.09 ! | | GROUP ! | beta4 | ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! | HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! | O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! | C31 ATOM C32 CTL2 -0.22 ! | | 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 H9R HEL1 0.15 ! H9R ---C29 | GROUP ! || (CIS) | ATOM C210 CEL1 -0.15 ! || | ATOM H10R HEL1 0.15 ! H10R---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 CEL1 -0.15 ! | ATOM H9X HEL1 0.15 ! H9X ---C39 GROUP ! || ATOM C310 CEL1 -0.15 ! || ATOM H10X HEL1 0.15 ! H10X---C310 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 CTL2 -0.18 ! | ATOM H16X HAL2 0.09 ! H16X---C316--H16Y ATOM H16Y HAL2 0.09 ! | GROUP ! | ATOM C317 CTL2 -0.18 ! | ATOM H17X HAL2 0.09 ! H17X---C317--H17Y ATOM H17Y HAL2 0.09 ! | GROUP ! | ATOM C318 CTL3 -0.27 ! | ATOM H18X HAL3 0.09 ! H18X---C318--H18Y ATOM H18Y HAL3 0.09 ! | ATOM H18Z HAL3 0.09 ! H18Z ! Polar Head BOND HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12 BOND HO2 OC2 OC2 C12 C12 H12A C12 C11 BOND C11 H11A C11 H11B C11 O12 O11 C1 BOND O12 P P O11 P O13 P O14 ! 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 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 DOUBLE C29 C210 BOND C210 H10R 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 DOUBLE C39 C310 BOND C310 H10X 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 C317 BOND C317 H17X C317 H17Y C317 C318 BOND C318 H18X C318 H18Y C318 H18Z IMPR C21 O21 C22 O22 C31 O31 C32 O32 IC C13 C12 C11 O12 1.5583 113.89 93.01 113.50 1.4295 IC OC3 C13 C12 C11 1.4375 112.31 69.20 113.89 1.5573 IC OC3 C12 *C13 H13A 1.4375 112.31 119.90 108.06 1.1118 IC OC3 C12 *C13 H13B 1.4375 112.31 -123.06 109.89 1.1097 IC C12 C13 OC3 HO3 1.5583 112.31 -141.84 106.96 0.9777 IC C11 C13 *C12 OC2 1.5573 113.89 121.65 107.64 1.4259 IC OC2 C13 *C12 H12A 1.4259 107.64 117.84 109.30 1.1131 IC C13 C12 OC2 HO2 1.5583 107.64 38.09 100.52 0.9671 IC O12 C12 *C11 H11A 1.4295 113.50 -126.35 109.70 1.1125 IC H11A C12 *C11 H11B 1.1125 109.70 -115.65 107.71 1.1131 IC C12 C11 O12 P 1.5573 113.50 -72.69 124.80 1.5783 IC C11 O12 P O11 1.4295 124.80 -30.02 102.66 1.5825 IC O11 O12 *P O13 1.5825 102.66 113.88 109.00 1.4783 IC O11 O12 *P O14 1.5825 102.66 -115.27 109.77 1.4781 IC O12 P O11 C1 1.5783 102.66 -80.21 120.83 1.4246 IC P O11 C1 C2 1.5825 120.83 177.68 108.67 1.5488 IC C2 O11 *C1 HA 1.5488 108.67 -120.91 111.25 1.1145 IC HA O11 *C1 HB 1.1145 111.25 -120.47 110.06 1.1152 IC O11 C1 C2 C3 1.4246 108.67 45.70 110.42 1.5580 IC C3 C1 *C2 O21 1.5580 110.42 120.25 110.13 1.4420 IC C3 C1 *C2 HS 1.5580 110.42 -116.94 108.10 1.1164 IC C1 C2 O21 C21 1.5488 110.13 74.82 114.08 1.3218 IC C2 O21 C21 C22 1.4420 114.08 -171.58 108.87 1.5297 IC C22 O21 *C21 O22 1.5297 108.87 -179.18 126.27 1.2166 IC O21 C21 C22 C23 1.3218 108.87 167.60 112.03 1.5460 IC C23 C21 *C22 H2R 1.5460 112.03 -121.40 108.25 1.1088 IC H2R C21 *C22 H2S 1.1088 108.25 -117.05 107.34 1.1068 IC C1 C2 C3 O31 1.5488 110.42 -172.10 112.95 1.4472 IC O31 C2 *C3 HX 1.4472 112.95 -119.90 106.80 1.1123 IC HX C2 *C3 HY 1.1123 106.80 -114.66 109.95 1.1147 IC C2 C3 O31 C31 1.5580 112.95 84.38 114.39 1.3267 IC C3 O31 C31 C32 1.4472 114.39 176.82 109.50 1.5275 IC C32 O31 *C31 O32 1.5275 109.50 -179.44 126.11 1.2173 IC O31 C31 C32 C33 1.3267 109.50 -66.76 112.63 1.5535 IC C33 C31 *C32 H2X 1.5535 112.63 121.43 107.50 1.1085 IC H2X C31 *C32 H2Y 1.1085 107.50 116.64 107.32 1.1097 IC C21 C22 C23 C24 1.5289 112.21 175.76 112.39 1.5338 IC C24 C22 *C23 H3R 1.5338 112.39 -120.69 109.57 1.1147 IC H3R C22 *C23 H3S 1.1147 109.57 -117.65 109.64 1.1142 IC C22 C23 C24 C25 1.5449 112.39 -179.39 112.35 1.5346 IC C25 C23 *C24 H4R 1.5346 112.35 -121.52 109.41 1.1131 IC H4R C23 *C24 H4S 1.1131 109.41 -117.57 108.97 1.1134 IC C23 C24 C25 C26 1.5338 112.35 176.31 112.80 1.5344 IC C26 C24 *C25 H5R 1.5344 112.80 -121.01 108.95 1.1135 IC H5R C24 *C25 H5S 1.1135 108.95 -117.24 109.16 1.1132 IC C24 C25 C26 C27 1.5346 112.80 -179.44 112.48 1.5356 IC C27 C25 *C26 H6R 1.5356 112.48 -121.49 109.32 1.1129 IC H6R C25 *C26 H6S 1.1129 109.32 -117.47 108.94 1.1132 IC C25 C26 C27 C28 1.5344 112.48 176.92 112.46 1.5398 IC C28 C26 *C27 H7R 1.5398 112.46 -121.38 108.40 1.1139 IC H7R C26 *C27 H7S 1.1139 108.40 -116.93 108.77 1.1139 IC C26 C27 C28 C29 1.5356 112.46 -178.53 111.43 1.5097 IC C29 C27 *C28 H8R 1.5097 111.43 -123.58 107.80 1.1132 IC H8R C27 *C28 H8S 1.1132 107.80 -115.43 108.37 1.1128 IC C27 C28 C29 C210 1.5398 111.43 -126.96 126.62 1.3465 IC C210 C28 *C29 H9R 1.3465 126.62 178.41 114.65 1.1012 IC C28 C29 C210 C211 1.5097 126.62 -1.69 126.32 1.5088 IC C211 C29 *C210 H10R 1.5088 126.32 -179.55 118.79 1.1012 IC C29 C210 C211 C212 1.3465 126.32 93.02 112.15 1.5392 IC C212 C210 *C211 H11R 1.5392 112.15 -121.30 111.28 1.1133 IC H11R C210 *C211 H11S 1.1133 111.28 -117.50 110.00 1.1126 IC C210 C211 C212 C213 1.5088 112.15 -178.81 112.29 1.5354 IC C213 C211 *C212 H12R 1.5354 112.29 -121.34 109.78 1.1133 IC H12R C211 *C212 H12S 1.1133 109.78 -118.01 109.42 1.1144 IC C211 C212 C213 C214 1.5392 112.29 179.81 112.68 1.5345 IC C214 C212 *C213 H13R 1.5345 112.68 -121.26 109.04 1.1132 IC H13R C212 *C213 H13S 1.1132 109.04 -117.39 109.10 1.1131 IC C212 C213 C214 C215 1.5354 112.68 179.80 112.59 1.5347 IC C215 C213 *C214 H14R 1.5347 112.59 -121.29 109.09 1.1132 IC H14R C213 *C214 H14S 1.1132 109.09 -117.37 109.11 1.1133 IC C213 C214 C215 C216 1.5345 112.59 -179.58 112.63 1.5347 IC C216 C214 *C215 H15R 1.5347 112.63 -121.36 109.09 1.1132 IC H15R C214 *C215 H15S 1.1132 109.09 -117.38 109.07 1.1132 IC C214 C215 C216 C217 1.5347 112.63 179.65 112.69 1.5339 IC C217 C215 *C216 H16R 1.5339 112.69 -121.27 109.11 1.1132 IC H16R C215 *C216 H16S 1.1132 109.11 -117.36 109.14 1.1132 IC C215 C216 C217 C218 1.5347 112.69 -179.93 113.30 1.5309 IC C218 C216 *C217 H17R 1.5309 113.30 -121.70 108.75 1.1140 IC H17R C216 *C217 H17S 1.1140 108.75 -116.65 108.73 1.1141 IC C216 C217 C218 H18R 1.5339 113.30 -59.98 110.46 1.1113 IC H18R C217 *C218 H18S 1.1113 110.46 119.84 110.45 1.1114 IC H18R C217 *C218 H18T 1.1113 110.46 -120.09 110.62 1.1112 IC C31 C32 C33 C34 1.5288 113.05 179.24 111.73 1.5343 IC C34 C32 *C33 H3X 1.5343 111.73 -120.85 109.62 1.1140 IC H3X C32 *C33 H3Y 1.1140 109.62 -117.95 109.78 1.1144 IC C32 C33 C34 C35 1.5447 111.73 -176.74 112.91 1.5345 IC C35 C33 *C34 H4X 1.5345 112.91 -121.67 109.15 1.1134 IC H4X C33 *C34 H4Y 1.1134 109.15 -117.32 108.98 1.1134 IC C33 C34 C35 C36 1.5343 112.91 178.63 112.42 1.5349 IC C36 C34 *C35 H5X 1.5349 112.42 -120.99 108.94 1.1133 IC H5X C34 *C35 H5Y 1.1133 108.94 -117.41 109.31 1.1131 IC C34 C35 C36 C37 1.5345 112.42 -176.73 112.80 1.5356 IC C37 C35 *C36 H6X 1.5356 112.80 -121.69 109.16 1.1130 IC H6X C35 *C36 H6Y 1.1130 109.16 -117.32 108.94 1.1133 IC C35 C36 C37 C38 1.5349 112.80 178.92 112.27 1.5402 IC C38 C36 *C37 H7X 1.5402 112.27 -121.37 108.23 1.1139 IC H7X C36 *C37 H7Y 1.1139 108.23 -117.01 109.05 1.1137 IC C36 C37 C38 C39 1.5356 112.27 -174.92 111.69 1.5099 IC C39 C37 *C38 H8X 1.5099 111.69 -124.14 107.77 1.1124 IC H8X C37 *C38 H8Y 1.1124 107.77 -115.13 108.30 1.1128 IC C37 C38 C39 C310 1.5402 111.69 -121.39 127.35 1.3470 IC C310 C38 *C39 H9X 1.3470 127.35 179.11 114.24 1.1012 IC C38 C39 C310 C311 1.5099 127.35 -0.69 127.25 1.5096 IC C311 C39 *C310 H10X 1.5096 127.25 179.82 118.43 1.1012 IC C39 C310 C311 C312 1.3470 127.25 106.03 111.65 1.5393 IC C312 C310 *C311 H11X 1.5393 111.65 -121.49 112.10 1.1123 IC H11X C310 *C311 H11Y 1.1123 112.10 -117.95 109.83 1.1127 IC C310 C311 C312 C313 1.5096 111.65 179.63 112.41 1.5355 IC C313 C311 *C312 H12X 1.5355 112.41 -121.09 109.75 1.1135 IC H12X C311 *C312 H12Y 1.1135 109.75 -118.07 109.46 1.1143 IC C311 C312 C313 C314 1.5393 112.41 -178.89 112.60 1.5347 IC C314 C312 *C313 H13X 1.5347 112.60 -121.37 109.10 1.1131 IC H13X C312 *C313 H13Y 1.1131 109.10 -117.41 109.08 1.1131 IC C312 C313 C314 C315 1.5355 112.60 179.88 112.66 1.5347 IC C315 C313 *C314 H14X 1.5347 112.66 -121.27 109.06 1.1132 IC H14X C313 *C314 H14Y 1.1132 109.06 -117.36 109.14 1.1133 IC C313 C314 C315 C316 1.5347 112.66 -179.12 112.61 1.5348 IC C316 C314 *C315 H15X 1.5348 112.61 -121.34 109.09 1.1132 IC H15X C314 *C315 H15Y 1.1132 109.09 -117.41 109.09 1.1132 IC C314 C315 C316 C317 1.5347 112.61 179.83 112.71 1.5340 IC C317 C315 *C316 H16X 1.5340 112.71 -121.28 109.10 1.1132 IC H16X C315 *C316 H16Y 1.1132 109.10 -117.35 109.13 1.1133 IC C315 C316 C317 C318 1.5348 112.71 -179.67 113.30 1.5309 IC C318 C316 *C317 H17X 1.5309 113.30 -121.68 108.77 1.1141 IC H17X C316 *C317 H17Y 1.1141 108.77 -116.68 108.76 1.1141 IC C316 C317 C318 H18X 1.5340 113.30 -59.94 110.46 1.1113 IC H18X C317 *C318 H18Y 1.1113 110.46 119.86 110.45 1.1113 IC H18X C317 *C318 H18Z 1.1113 110.46 -120.06 110.61 1.1112 RESI POPC 0.00 ! 3-palmitoyl-2-oleoyl-D-glycero-1-Phosphatidylcholine ! ! Palmitoyl - CH2 ! | ! Oleyol - CH ! | (-) (+) ! CH2 - PO4 - CH2 - CH2 - N-(CH3)3 ! ! Polar Head and glycerol backbone ! GROUP ! H15B ATOM N NTL -0.60 ! | ATOM C12 CTL2 -0.10 ! H15A-C15-H15C ATOM H12A HL 0.25 ! | ATOM H12B HL 0.25 ! H13B | H14A ATOM C13 CTL5 -0.35 ! | | | ATOM H13A HL 0.25 ! H13A-C13----N----C14-H14B (+) ATOM H13B HL 0.25 ! | | | ATOM H13C HL 0.25 ! H13C | H14C ATOM C14 CTL5 -0.35 ! | ATOM H14A HL 0.25 ! | ATOM H14B HL 0.25 ! | alpha6 ATOM H14C HL 0.25 ! | ATOM C15 CTL5 -0.35 ! | ATOM H15A HL 0.25 ! H12A--C12---H12B ATOM H15B HL 0.25 ! | ATOM H15C HL 0.25 ! | 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 O12 OSLP -0.57 ! / \ alpha2 ATOM O11 OSLP -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 0.17 ! HS---C2-------------- ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 | ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S | ATOM H2S HAL2 0.09 ! | | GROUP ! | beta4 | ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! | HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! | O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! | C31 ATOM C32 CTL2 -0.22 ! | | 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 N C13 N C14 N C15 BOND C13 H13A C13 H13B C13 H13C BOND C14 H14A C14 H14B C14 H14C BOND C15 H15A C15 H15B C15 H15C BOND N C12 BOND C12 H12A C12 H12B C12 C11 BOND C11 H11A C11 H11B C11 O12 O11 C1 BOND O12 P P O11 P O13 P O14 ! 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 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 !IC table from IC generate, minimized geometry IC C13 N C12 C11 1.4950 110.81 58.46 117.00 1.5420 IC C13 C12 *N C14 1.4950 110.81 122.75 109.46 1.4979 IC C13 C12 *N C15 1.4950 110.81 -120.02 108.16 1.5034 IC C11 N *C12 H12A 1.5420 117.00 -126.73 111.85 1.0787 IC H12A N *C12 H12B 1.0787 111.85 -115.99 107.93 1.0977 IC C14 N C13 H13A 1.4979 111.01 179.36 109.41 1.0866 IC H13A N *C13 H13B 1.0866 109.41 119.11 111.31 1.0813 IC H13A N *C13 H13C 1.0866 109.41 -119.02 111.10 1.0815 IC C13 N C14 H14A 1.4950 111.01 -179.09 109.58 1.0882 IC H14A N *C14 H14B 1.0882 109.58 118.63 110.95 1.0819 IC H14A N *C14 H14C 1.0882 109.58 -119.72 111.56 1.0811 IC C13 N C15 H15A 1.4950 109.49 -176.86 110.11 1.0949 IC H15A N *C15 H15B 1.0949 110.11 112.40 111.19 1.0942 IC H15A N *C15 H15C 1.0949 110.11 -123.40 113.89 1.0740 IC N C12 C11 O12 1.5227 117.00 126.96 108.43 1.4243 IC O12 C12 *C11 H11A 1.4243 108.43 -123.15 113.04 1.1139 IC H11A C12 *C11 H11B 1.1139 113.04 -118.48 109.10 1.1129 IC C12 C11 O12 P 1.5420 108.43 -67.66 118.24 1.5905 IC C11 O12 P O11 1.4243 118.24 -168.65 103.08 1.5759 IC O11 O12 *P O13 1.5759 103.08 117.52 107.25 1.4784 IC O11 O12 *P O14 1.5759 103.08 -117.26 106.69 1.4808 IC O12 P O11 C1 1.5905 103.08 53.06 121.96 1.4290 IC P O11 C1 C2 1.5759 121.96 -120.83 111.03 1.5486 IC C2 O11 *C1 HA 1.5486 111.03 -118.56 108.65 1.1130 IC HA O11 *C1 HB 1.1130 108.65 -119.01 113.55 1.1171 IC O11 C1 C2 O21 1.4290 111.03 -176.04 106.79 1.4418 IC O21 C1 *C2 C3 1.4418 106.79 -121.29 111.26 1.5597 !defines S chirality IC C3 C1 *C2 HS 1.5597 111.26 -118.26 107.07 1.1169 !defines S chirality IC C1 C2 O21 C21 1.5486 106.79 150.93 115.28 1.3209 IC C2 O21 C21 C22 1.4418 115.28 176.64 108.60 1.5290 IC C22 O21 *C21 O22 1.5290 108.60 179.59 126.50 1.2169 IC O21 C21 C22 C23 1.3209 108.60 -179.01 112.27 1.5451 IC C23 C21 *C22 H2R 1.5451 112.27 -121.28 107.76 1.1092 IC H2R C21 *C22 H2S 1.1092 107.76 -117.26 107.89 1.1091 IC C1 C2 C3 O31 1.5486 111.26 173.79 112.94 1.4459 IC O31 C2 *C3 HX 1.4459 112.94 126.42 109.02 1.1150 IC HX C2 *C3 HY 1.1150 109.02 114.46 106.69 1.1125 IC C2 C3 O31 C31 1.5597 112.94 88.29 114.93 1.3313 IC C3 O31 C31 C32 1.4459 114.93 -173.14 108.62 1.5287 IC C32 O31 *C31 O32 1.5287 108.62 -178.86 125.93 1.2161 IC O31 C31 C32 C33 1.3313 108.62 -179.25 112.61 1.5449 IC C33 C31 *C32 H2X 1.5449 112.61 -120.75 107.37 1.1102 IC H2X C31 *C32 H2Y 1.1102 107.37 -117.25 108.05 1.1083 IC C21 C22 C23 C24 1.5290 112.27 -178.80 112.39 1.5341 IC C24 C22 *C23 H3R 1.5341 112.39 -121.30 109.66 1.1143 IC H3R C22 *C23 H3S 1.1143 109.66 -117.71 109.63 1.1148 IC C22 C23 C24 C25 1.5451 112.39 179.92 112.37 1.5348 IC C25 C23 *C24 H4R 1.5348 112.37 -121.09 109.19 1.1134 IC H4R C23 *C24 H4S 1.1134 109.19 -117.63 109.29 1.1131 IC C23 C24 C25 C26 1.5341 112.37 -179.65 112.86 1.5347 IC C26 C24 *C25 H5R 1.5347 112.86 -121.43 109.08 1.1132 IC H5R C24 *C25 H5S 1.1132 109.08 -117.25 109.07 1.1134 IC C24 C25 C26 C27 1.5348 112.86 -179.97 112.46 1.5357 IC C27 C25 *C26 H6R 1.5357 112.46 -121.19 109.17 1.1131 IC H6R C25 *C26 H6S 1.1131 109.17 -117.50 109.15 1.1129 IC C25 C26 C27 C28 1.5347 112.46 179.27 112.54 1.5398 IC C28 C26 *C27 H7R 1.5398 112.54 -121.63 108.44 1.1137 IC H7R C26 *C27 H7S 1.1137 108.44 -116.90 108.70 1.1141 IC C26 C27 C28 C29 1.5357 112.54 -178.53 111.36 1.5099 IC C29 C27 *C28 H8R 1.5099 111.36 -123.49 107.78 1.1133 IC H8R C27 *C28 H8S 1.1133 107.78 -115.41 108.52 1.1127 IC C27 C28 C29 C210 1.5398 111.36 -121.90 126.64 1.3464 IC C210 C28 *C29 H91 1.3464 126.64 178.40 114.63 1.1012 IC C28 C29 C210 C211 1.5099 126.64 -1.49 126.31 1.5089 IC C211 C29 *C210 H101 1.5089 126.31 -179.72 118.80 1.1013 IC C29 C210 C211 C212 1.3464 126.31 89.31 112.19 1.5394 IC C212 C210 *C211 H11R 1.5394 112.19 -121.31 111.20 1.1134 IC H11R C210 *C211 H11S 1.1134 111.20 -117.51 109.99 1.1127 IC C210 C211 C212 C213 1.5089 112.19 -179.78 112.31 1.5354 IC C213 C211 *C212 H12R 1.5354 112.31 -121.28 109.81 1.1134 IC H12R C211 *C212 H12S 1.1134 109.81 -118.01 109.39 1.1144 IC C211 C212 C213 C214 1.5394 112.31 179.16 112.70 1.5346 IC C214 C212 *C213 H13R 1.5346 112.70 -121.26 109.08 1.1132 IC H13R C212 *C213 H13S 1.1132 109.08 -117.39 109.07 1.1131 IC C212 C213 C214 C215 1.5354 112.70 179.34 112.55 1.5347 IC C215 C213 *C214 H14R 1.5347 112.55 -121.30 109.14 1.1131 IC H14R C213 *C214 H14S 1.1131 109.14 -117.39 109.08 1.1133 IC C213 C214 C215 C216 1.5346 112.55 179.77 112.71 1.5347 IC C216 C214 *C215 H15R 1.5347 112.71 -121.31 109.08 1.1132 IC H15R C214 *C215 H15S 1.1132 109.08 -117.38 109.06 1.1132 IC C214 C215 C216 C217 1.5347 112.71 179.71 112.62 1.5341 IC C217 C215 *C216 H16R 1.5341 112.62 -121.30 109.16 1.1132 IC H16R C215 *C216 H16S 1.1132 109.16 -117.41 109.13 1.1133 IC C215 C216 C217 C218 1.5347 112.62 179.90 113.34 1.5308 IC C218 C216 *C217 H17R 1.5308 113.34 -121.66 108.75 1.1141 IC H17R C216 *C217 H17S 1.1141 108.75 -116.66 108.75 1.1141 IC C216 C217 C218 H18R 1.5341 113.34 -60.00 110.46 1.1113 IC H18R C217 *C218 H18S 1.1113 110.46 119.87 110.48 1.1112 IC H18R C217 *C218 H18T 1.1113 110.46 -120.05 110.61 1.1112 IC C31 C32 C33 C34 1.5287 112.61 -178.86 112.01 1.5338 IC C34 C32 *C33 H3X 1.5338 112.01 -121.48 109.83 1.1138 IC H3X C32 *C33 H3Y 1.1138 109.83 -117.75 109.42 1.1150 IC C32 C33 C34 C35 1.5449 112.01 179.84 112.77 1.5347 IC C35 C33 *C34 H4X 1.5347 112.77 -121.17 108.96 1.1136 IC H4X C33 *C34 H4Y 1.1136 108.96 -117.41 109.17 1.1130 IC C33 C34 C35 C36 1.5338 112.77 -179.85 112.41 1.5346 IC C36 C34 *C35 H5X 1.5346 112.41 -121.34 109.12 1.1131 IC H5X C34 *C35 H5Y 1.1131 109.12 -117.37 109.10 1.1134 IC C34 C35 C36 C37 1.5347 112.41 -179.32 112.86 1.5347 IC C37 C35 *C36 H6X 1.5347 112.86 -121.41 109.03 1.1133 IC H6X C35 *C36 H6Y 1.1133 109.03 -117.30 109.00 1.1132 IC C35 C36 C37 C38 1.5346 112.86 179.55 112.41 1.5347 IC C38 C36 *C37 H7X 1.5347 112.41 -121.18 109.06 1.1132 IC H7X C36 *C37 H7Y 1.1132 109.06 -117.42 109.19 1.1132 IC C36 C37 C38 C39 1.5347 112.41 -178.88 112.84 1.5346 IC C39 C37 *C38 H8X 1.5346 112.84 -121.50 109.09 1.1132 IC H8X C37 *C38 H8Y 1.1132 109.09 -117.30 108.97 1.1133 IC C37 C38 C39 C310 1.5347 112.84 179.23 112.47 1.5348 IC C310 C38 *C39 H9X 1.5348 112.47 -121.14 109.05 1.1132 IC H9X C38 *C39 H9Y 1.1132 109.05 -117.44 109.20 1.1131 IC C38 C39 C310 C311 1.5346 112.47 -178.98 112.76 1.5346 IC C311 C39 *C310 H10X 1.5346 112.76 -121.46 109.11 1.1132 IC H10X C39 *C310 H10Y 1.1132 109.11 -117.33 109.01 1.1133 IC C39 C310 C311 C312 1.5348 112.76 179.33 112.56 1.5348 IC C312 C310 *C311 H11X 1.5348 112.56 -121.19 109.07 1.1132 IC H11X C310 *C311 H11Y 1.1132 109.07 -117.41 109.15 1.1131 IC C310 C311 C312 C313 1.5346 112.56 -179.57 112.68 1.5346 IC C313 C311 *C312 H12X 1.5346 112.68 -121.37 109.11 1.1132 IC H12X C311 *C312 H12Y 1.1132 109.11 -117.37 109.06 1.1132 IC C311 C312 C313 C314 1.5348 112.68 179.70 112.62 1.5348 IC C314 C312 *C313 H13X 1.5348 112.62 -121.28 109.09 1.1132 IC H13X C312 *C313 H13Y 1.1132 109.09 -117.40 109.09 1.1132 IC C312 C313 C314 C315 1.5346 112.62 179.93 112.69 1.5340 IC C315 C313 *C314 H14X 1.5340 112.69 -121.31 109.12 1.1132 IC H14X C313 *C314 H14Y 1.1132 109.12 -117.38 109.12 1.1132 IC C313 C314 C315 C316 1.5348 112.69 179.95 113.32 1.5309 IC C316 C314 *C315 H15X 1.5309 113.32 -121.68 108.76 1.1141 IC H15X C314 *C315 H15Y 1.1141 108.76 -116.66 108.75 1.1141 IC C314 C315 C316 H16X 1.5340 113.32 -60.01 110.46 1.1113 IC H16X C315 *C316 H16Y 1.1113 110.46 119.87 110.46 1.1113 IC H16X C315 *C316 H16Z 1.1113 110.46 -120.07 110.61 1.1113 RESI POPE 0.00 ! 3-palmitoyl-2-oleoyl-D-glycero-1-Phosphatidylethanolamine ! ! Palmitoyl - CH2 ! | ! Oleyl - CH ! | ! CH2 - PO4 - CH2 - CH2 - NH3 ! ! Polar Head and glycerol backbone GROUP ! ATOM N NH3L -0.30 ! HN2 ATOM HN1 HCL 0.33 ! | ATOM HN2 HCL 0.33 ! (+) HN1---N---HN3 ATOM HN3 HCL 0.33 ! | ATOM C12 CTL2 0.13 ! | ATOM H12A HAL2 0.09 ! H12A--C12---H12B ATOM H12B HAL2 0.09 ! | 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 OSLP -0.57 ! / \ alpha2 ATOM O12 OSLP -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 0.17 ! HS---C2-------------- ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 | ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S | ATOM H2S HAL2 0.09 ! | | GROUP ! | beta4 | ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! | HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! | O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! | C31 ATOM C32 CTL2 -0.22 ! | | 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 N HN1 N HN2 N HN3 N C12 BOND C12 H12A C12 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 !IC table from IC generate, minimized geometry IC N C12 C11 O12 1.5078 111.09 68.79 110.33 1.4254 IC C11 N *C12 H12A 1.5400 111.09 -122.33 108.17 1.1079 IC H12A N *C12 H12B 1.1079 108.17 -118.40 107.74 1.1112 IC C11 C12 N HN1 1.5400 111.09 -35.27 106.06 1.0664 IC HN1 C12 *N HN2 1.0664 106.06 114.05 112.10 1.0358 IC HN1 C12 *N HN3 1.0664 106.06 -118.21 113.62 1.0353 IC O12 C12 *C11 H11A 1.4254 110.33 -126.01 111.43 1.1173 IC H11A C12 *C11 H11B 1.1173 111.43 -116.40 108.25 1.1146 IC C12 C11 O12 P 1.5400 110.33 -98.67 122.01 1.5838 IC C11 O12 P O11 1.4254 122.01 175.28 101.96 1.5733 IC O11 O12 *P O13 1.5733 101.96 118.35 108.16 1.4702 IC O11 O12 *P O14 1.5733 101.96 -114.83 104.73 1.4823 IC O12 P O11 C1 1.5838 101.96 61.31 122.26 1.4287 IC P O11 C1 C2 1.5733 122.26 -120.45 111.00 1.5491 IC C2 O11 *C1 HA 1.5491 111.00 -118.16 108.31 1.1134 IC HA O11 *C1 HB 1.1134 108.31 -118.72 113.73 1.1170 IC O11 C1 C2 O21 1.4287 111.00 -170.08 107.01 1.4406 IC O21 C1 *C2 C3 1.4406 107.01 -121.48 111.36 1.5593 !defines S chirality IC C3 C1 *C2 HS 1.5593 111.36 -118.41 106.90 1.1168 !defines S chirality IC C1 C2 O21 C21 1.5491 107.01 151.66 115.21 1.3219 IC C2 O21 C21 C22 1.4406 115.21 176.14 108.47 1.5289 IC C22 O21 *C21 O22 1.5289 108.47 179.75 126.36 1.2176 IC O21 C21 C22 C23 1.3219 108.47 -177.19 112.65 1.5452 IC C23 C21 *C22 H2R 1.5452 112.65 -121.46 107.75 1.1093 IC H2R C21 *C22 H2S 1.1093 107.75 -117.05 107.80 1.1094 IC C1 C2 C3 O31 1.5491 111.36 174.62 112.78 1.4451 IC O31 C2 *C3 HX 1.4451 112.78 126.20 108.61 1.1134 IC HX C2 *C3 HY 1.1134 108.61 114.63 106.76 1.1126 IC C2 C3 O31 C31 1.5593 112.78 94.47 115.64 1.3298 IC C3 O31 C31 C32 1.4451 115.64 -170.85 108.57 1.5287 IC C32 O31 *C31 O32 1.5287 108.57 -178.35 125.82 1.2178 IC O31 C31 C32 C33 1.3298 108.57 176.09 113.01 1.5453 IC C33 C31 *C32 H2X 1.5453 113.01 -120.86 107.43 1.1106 IC H2X C31 *C32 H2Y 1.1106 107.43 -117.02 107.94 1.1084 IC C21 C22 C23 C24 1.5289 112.65 179.22 112.12 1.5344 IC C24 C22 *C23 H3R 1.5344 112.12 -120.98 109.71 1.1144 IC H3R C22 *C23 H3S 1.1144 109.71 -117.88 109.69 1.1144 IC C22 C23 C24 C25 1.5452 112.12 179.62 112.63 1.5348 IC C25 C23 *C24 H4R 1.5348 112.63 -121.34 109.27 1.1133 IC H4R C23 *C24 H4S 1.1133 109.27 -117.46 109.10 1.1131 IC C23 C24 C25 C26 1.5344 112.63 177.81 112.75 1.5350 IC C26 C24 *C25 H5R 1.5350 112.75 -121.19 109.09 1.1132 IC H5R C24 *C25 H5S 1.1132 109.09 -117.33 109.08 1.1133 IC C24 C25 C26 C27 1.5348 112.75 179.27 112.53 1.5359 IC C27 C25 *C26 H6R 1.5359 112.53 -121.31 109.26 1.1132 IC H6R C25 *C26 H6S 1.1132 109.26 -117.44 109.05 1.1132 IC C25 C26 C27 C28 1.5350 112.53 177.65 112.47 1.5399 IC C28 C26 *C27 H7R 1.5399 112.47 -121.59 108.56 1.1135 IC H7R C26 *C27 H7S 1.1135 108.56 -116.88 108.73 1.1139 IC C26 C27 C28 C29 1.5359 112.47 -179.09 111.48 1.5100 IC C29 C27 *C28 H8R 1.5100 111.48 -123.55 107.71 1.1131 IC H8R C27 *C28 H8S 1.1131 107.71 -115.31 108.52 1.1127 IC C27 C28 C29 C210 1.5399 111.48 -120.51 126.65 1.3465 IC C210 C28 *C29 H91 1.3465 126.65 178.55 114.65 1.1012 IC C28 C29 C210 C211 1.5100 126.65 -1.33 126.32 1.5088 IC C211 C29 *C210 H101 1.5088 126.32 -179.89 118.81 1.1013 IC C29 C210 C211 C212 1.3465 126.32 90.84 112.10 1.5393 IC C212 C210 *C211 H11R 1.5393 112.10 -121.27 111.29 1.1133 IC H11R C210 *C211 H11S 1.1133 111.29 -117.47 110.08 1.1126 IC C210 C211 C212 C213 1.5088 112.10 -179.38 112.20 1.5348 IC C213 C211 *C212 H12R 1.5348 112.20 -121.32 109.91 1.1132 IC H12R C211 *C212 H12S 1.1132 109.91 -118.08 109.39 1.1144 IC C211 C212 C213 C214 1.5393 112.20 178.10 112.82 1.5344 IC C214 C212 *C213 H13R 1.5344 112.82 -121.13 108.97 1.1134 IC H13R C212 *C213 H13S 1.1134 108.97 -117.33 109.12 1.1130 IC C212 C213 C214 C215 1.5348 112.82 179.61 112.29 1.5344 IC C215 C213 *C214 H14R 1.5344 112.29 -121.35 109.32 1.1131 IC H14R C213 *C214 H14S 1.1131 109.32 -117.49 109.04 1.1133 IC C213 C214 C215 C216 1.5344 112.29 178.10 112.83 1.5343 IC C216 C214 *C215 H15R 1.5343 112.83 -121.22 109.06 1.1133 IC H15R C214 *C215 H15S 1.1133 109.06 -117.27 109.05 1.1132 IC C214 C215 C216 C217 1.5344 112.83 179.20 112.48 1.5338 IC C217 C215 *C216 H16R 1.5338 112.48 -121.30 109.23 1.1131 IC H16R C215 *C216 H16S 1.1131 109.23 -117.48 109.17 1.1133 IC C215 C216 C217 C218 1.5343 112.48 179.30 113.32 1.5307 IC C218 C216 *C217 H17R 1.5307 113.32 -121.67 108.76 1.1142 IC H17R C216 *C217 H17S 1.1142 108.76 -116.60 108.71 1.1141 IC C216 C217 C218 H18R 1.5338 113.32 -60.32 110.45 1.1114 IC H18R C217 *C218 H18S 1.1114 110.45 119.86 110.49 1.1113 IC H18R C217 *C218 H18T 1.1114 110.45 -120.04 110.58 1.1112 IC C31 C32 C33 C34 1.5287 113.01 -179.36 111.84 1.5345 IC C34 C32 *C33 H3X 1.5345 111.84 -121.48 110.04 1.1135 IC H3X C32 *C33 H3Y 1.1135 110.04 -117.95 109.39 1.1149 IC C32 C33 C34 C35 1.5453 111.84 178.35 112.93 1.5350 IC C35 C33 *C34 H4X 1.5350 112.93 -121.06 108.92 1.1138 IC H4X C33 *C34 H4Y 1.1138 108.92 -117.32 109.20 1.1130 IC C33 C34 C35 C36 1.5345 112.93 -179.86 112.46 1.5352 IC C36 C34 *C35 H5X 1.5352 112.46 -121.45 109.25 1.1129 IC H5X C34 *C35 H5Y 1.1129 109.25 -117.43 109.01 1.1134 IC C34 C35 C36 C37 1.5350 112.46 179.21 112.88 1.5352 IC C37 C35 *C36 H6X 1.5352 112.88 -121.25 109.00 1.1134 IC H6X C35 *C36 H6Y 1.1134 109.00 -117.27 109.08 1.1131 IC C35 C36 C37 C38 1.5352 112.88 179.79 112.50 1.5352 IC C38 C36 *C37 H7X 1.5352 112.50 -121.35 109.17 1.1130 IC H7X C36 *C37 H7Y 1.1130 109.17 -117.42 109.08 1.1132 IC C36 C37 C38 C39 1.5352 112.50 179.41 112.91 1.5352 IC C39 C37 *C38 H8X 1.5352 112.91 -121.30 109.04 1.1133 IC H8X C37 *C38 H8Y 1.1133 109.04 -117.27 109.05 1.1132 IC C37 C38 C39 C310 1.5352 112.91 179.74 112.46 1.5353 IC C310 C38 *C39 H9X 1.5353 112.46 -121.33 109.17 1.1131 IC H9X C38 *C39 H9Y 1.1131 109.17 -117.42 109.10 1.1132 IC C38 C39 C310 C311 1.5352 112.46 179.50 112.91 1.5350 IC C311 C39 *C310 H10X 1.5350 112.91 -121.32 109.05 1.1133 IC H10X C39 *C310 H10Y 1.1133 109.05 -117.29 109.05 1.1132 IC C39 C310 C311 C312 1.5353 112.91 179.80 112.52 1.5354 IC C312 C310 *C311 H11X 1.5354 112.52 -121.32 109.16 1.1131 IC H11X C310 *C311 H11Y 1.1131 109.16 -117.41 109.11 1.1132 IC C310 C311 C312 C313 1.5350 112.52 179.66 112.78 1.5349 IC C313 C311 *C312 H12X 1.5349 112.78 -121.30 109.08 1.1133 IC H12X C311 *C312 H12Y 1.1133 109.08 -117.35 109.09 1.1132 IC C311 C312 C313 C314 1.5354 112.78 179.95 112.66 1.5353 IC C314 C312 *C313 H13X 1.5353 112.66 -121.33 109.10 1.1131 IC H13X C312 *C313 H13Y 1.1131 109.10 -117.38 109.07 1.1132 IC C312 C313 C314 C315 1.5349 112.66 179.95 112.69 1.5341 IC C315 C313 *C314 H14X 1.5341 112.69 -121.30 109.17 1.1132 IC H14X C313 *C314 H14Y 1.1132 109.17 -117.38 109.15 1.1132 IC C313 C314 C315 C316 1.5353 112.69 179.98 113.37 1.5312 IC C316 C314 *C315 H15X 1.5312 113.37 -121.71 108.74 1.1141 IC H15X C314 *C315 H15Y 1.1141 108.74 -116.61 108.74 1.1141 IC C314 C315 C316 H16X 1.5341 113.37 -59.94 110.51 1.1113 IC H16X C315 *C316 H16Y 1.1113 110.51 119.91 110.52 1.1113 IC H16X C315 *C316 H16Z 1.1113 110.51 -120.06 110.58 1.1112 RESI POPS -1.00 ! 3-palmitoyl-2-oleoyl-D-glycero-1-Phosphatidylserine ! ! Palmitoyl - CH2 ! | (-) ! Oleoyl - CH CO2 ! | (-) | (+) ! CH2 - PO4 - CH2 - CH - NH3 ! ! Polar Head and glycerol backbone GROUP ! ATOM N NH3L -0.30 ! HN2 ATOM HN1 HCL 0.33 ! | ATOM HN2 HCL 0.33 ! | ATOM HN3 HCL 0.33 ! | ATOM C12 CTL1 0.21 ! (+) HN1---N---HN3 ATOM H12A HBL 0.10 ! | GROUP ! | O13A (-) ATOM C13 CCL 0.34 ! | || ATOM O13A OCL -0.67 ! H12A--C12----C13---O13B ATOM O13B OCL -0.67 ! | 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 O12 OSLP -0.57 ! / \ alpha2 ATOM O11 OSLP -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 0.17 ! HS---C2-------------- ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 | ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S | ATOM H2S HAL2 0.09 ! | | GROUP ! | beta4 | ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! | HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! | O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! | C31 ATOM C32 CTL2 -0.22 ! | | 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 N HN1 N HN2 N HN3 N C12 BOND O13B C13 C13 C12 DOUBLE C13 O13A BOND C12 H12A C12 C11 C1 O11 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 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 C13 C12 O13B O13A !IC table from IC generate, minimized geometry IC N C12 C11 O12 1.4892 110.33 60.56 112.04 1.4390 IC N C12 C13 O13B 1.4892 109.53 -177.41 117.87 1.2553 IC C11 N *C12 C13 1.5611 110.33 -123.90 109.53 1.5407 IC C13 N *C12 H12A 1.5407 109.53 -116.02 108.38 1.0781 IC HN1 N C12 C11 1.0454 110.41 -117.56 110.33 1.5611 IC HN1 C12 *N HN2 1.0454 110.41 121.15 108.26 1.0580 IC HN1 C12 *N HN3 1.0454 110.41 -120.80 103.02 1.0474 IC O13B C12 *C13 O13A 1.2553 117.87 177.95 118.17 1.2648 IC O12 C12 *C11 H11A 1.4390 112.04 -126.32 109.67 1.1172 IC H11A C12 *C11 H11B 1.1172 109.67 -114.74 107.27 1.1147 IC C12 C11 O12 P 1.5611 112.04 -98.86 120.96 1.5875 IC C11 O12 P O11 1.4390 120.96 147.32 102.15 1.5764 IC O11 O12 *P O13 1.5764 102.15 117.22 109.94 1.4724 IC O11 O12 *P O14 1.5764 102.15 -112.56 106.22 1.4823 IC O12 P O11 C1 1.5875 102.15 37.44 124.60 1.4242 IC P O11 C1 C2 1.5764 124.60 -116.16 109.98 1.5498 IC C2 O11 *C1 HA 1.5498 109.98 -117.32 107.50 1.1131 IC HA O11 *C1 HB 1.1131 107.50 -118.29 113.74 1.1147 IC O11 C1 C2 O21 1.4242 109.98 -146.90 108.63 1.4417 IC O21 C1 *C2 C3 1.4417 108.63 -122.13 111.53 1.5568 !defines S chirality IC C3 C1 *C2 HS 1.5568 111.53 -118.09 105.71 1.1179 !defines S chirality IC C1 C2 O21 C21 1.5498 108.63 151.73 114.74 1.3222 IC C2 O21 C21 C22 1.4417 114.74 173.79 108.64 1.5288 IC C22 O21 *C21 O22 1.5288 108.64 -179.69 126.47 1.2177 IC O21 C21 C22 C23 1.3222 108.64 178.90 112.26 1.5451 IC C23 C21 *C22 H2R 1.5451 112.26 -121.78 108.06 1.1089 IC H2R C21 *C22 H2S 1.1089 108.06 -117.20 107.52 1.1095 IC C1 C2 C3 O31 1.5498 111.53 -171.28 112.79 1.4438 IC O31 C2 *C3 HX 1.4438 112.79 125.24 109.10 1.1078 IC HX C2 *C3 HY 1.1078 109.10 114.68 107.27 1.1126 IC C2 C3 O31 C31 1.5568 112.79 83.27 115.09 1.3297 IC C3 O31 C31 C32 1.4438 115.09 -171.75 108.79 1.5271 IC C32 O31 *C31 O32 1.5271 108.79 -178.65 125.65 1.2211 IC O31 C31 C32 C33 1.3297 108.79 161.87 112.85 1.5450 IC C33 C31 *C32 H2X 1.5450 112.85 -120.68 107.68 1.1109 IC H2X C31 *C32 H2Y 1.1109 107.68 -117.29 107.91 1.1085 IC C21 C22 C23 C24 1.5288 112.26 175.83 112.36 1.5338 IC C24 C22 *C23 H3R 1.5338 112.36 -120.78 109.67 1.1148 IC H3R C22 *C23 H3S 1.1148 109.67 -117.71 109.57 1.1142 IC C22 C23 C24 C25 1.5451 112.36 178.77 112.41 1.5346 IC C25 C23 *C24 H4R 1.5346 112.41 -121.33 109.33 1.1132 IC H4R C23 *C24 H4S 1.1132 109.33 -117.52 109.03 1.1133 IC C23 C24 C25 C26 1.5338 112.41 176.76 112.74 1.5344 IC C26 C24 *C25 H5R 1.5344 112.74 -121.22 109.09 1.1134 IC H5R C24 *C25 H5S 1.1134 109.09 -117.24 108.99 1.1133 IC C24 C25 C26 C27 1.5346 112.74 177.93 112.55 1.5355 IC C27 C25 *C26 H6R 1.5355 112.55 -121.24 109.21 1.1132 IC H6R C25 *C26 H6S 1.1132 109.21 -117.45 108.99 1.1131 IC C25 C26 C27 C28 1.5344 112.55 177.53 112.38 1.5395 IC C28 C26 *C27 H7R 1.5395 112.38 -121.60 108.62 1.1136 IC H7R C26 *C27 H7S 1.1136 108.62 -116.96 108.55 1.1141 IC C26 C27 C28 C29 1.5355 112.38 179.04 111.48 1.5099 IC C29 C27 *C28 H8R 1.5099 111.48 -123.40 107.63 1.1134 IC H8R C27 *C28 H8S 1.1134 107.63 -115.31 108.46 1.1127 IC C27 C28 C29 C210 1.5395 111.48 -124.52 126.42 1.3464 IC C210 C28 *C29 H91 1.3464 126.42 178.24 114.73 1.1013 IC C28 C29 C210 C211 1.5099 126.42 -1.71 126.08 1.5090 IC C211 C29 *C210 H101 1.5090 126.08 -179.55 118.87 1.1011 IC C29 C210 C211 C212 1.3464 126.08 89.09 112.29 1.5394 IC C212 C210 *C211 H11R 1.5394 112.29 -121.07 111.01 1.1135 IC H11R C210 *C211 H11S 1.1135 111.01 -117.45 110.16 1.1125 IC C210 C211 C212 C213 1.5090 112.29 -176.91 112.28 1.5354 IC C213 C211 *C212 H12R 1.5354 112.28 -121.60 109.80 1.1130 IC H12R C211 *C212 H12S 1.1130 109.80 -117.99 109.42 1.1146 IC C211 C212 C213 C214 1.5394 112.28 179.36 112.72 1.5346 IC C214 C212 *C213 H13R 1.5346 112.72 -121.06 108.92 1.1134 IC H13R C212 *C213 H13S 1.1134 108.92 -117.38 109.19 1.1129 IC C212 C213 C214 C215 1.5354 112.72 -178.89 112.54 1.5347 IC C215 C213 *C214 H14R 1.5347 112.54 -121.45 109.16 1.1130 IC H14R C213 *C214 H14S 1.1130 109.16 -117.40 109.07 1.1135 IC C213 C214 C215 C216 1.5346 112.54 -180.00 112.69 1.5347 IC C216 C214 *C215 H15R 1.5347 112.69 -121.21 109.00 1.1133 IC H15R C214 *C215 H15S 1.1133 109.00 -117.38 109.14 1.1130 IC C214 C215 C216 C217 1.5347 112.69 -179.46 112.66 1.5341 IC C217 C215 *C216 H16R 1.5341 112.66 -121.40 109.16 1.1131 IC H16R C215 *C216 H16S 1.1131 109.16 -117.37 109.09 1.1134 IC C215 C216 C217 C218 1.5347 112.66 -179.98 113.32 1.5309 IC C218 C216 *C217 H17R 1.5309 113.32 -121.60 108.70 1.1142 IC H17R C216 *C217 H17S 1.1142 108.70 -116.66 108.79 1.1140 IC C216 C217 C218 H18R 1.5341 113.32 -59.82 110.42 1.1115 IC H18R C217 *C218 H18S 1.1115 110.42 119.85 110.47 1.1113 IC H18R C217 *C218 H18T 1.1115 110.42 -120.03 110.61 1.1112 IC C31 C32 C33 C34 1.5271 112.85 -177.68 111.59 1.5339 IC C34 C32 *C33 H3X 1.5339 111.59 -121.61 110.20 1.1136 IC H3X C32 *C33 H3Y 1.1136 110.20 -118.17 109.28 1.1150 IC C32 C33 C34 C35 1.5450 111.59 176.03 113.15 1.5347 IC C35 C33 *C34 H4X 1.5347 113.15 -120.89 108.78 1.1139 IC H4X C33 *C34 H4Y 1.1139 108.78 -117.26 109.17 1.1131 IC C33 C34 C35 C36 1.5339 113.15 -179.37 112.00 1.5345 IC C36 C34 *C35 H5X 1.5345 112.00 -121.50 109.37 1.1129 IC H5X C34 *C35 H5Y 1.1129 109.37 -117.56 109.01 1.1134 IC C34 C35 C36 C37 1.5347 112.00 177.84 113.27 1.5346 IC C37 C35 *C36 H6X 1.5346 113.27 -121.22 108.84 1.1135 IC H6X C35 *C36 H6Y 1.1135 108.84 -117.10 108.96 1.1132 IC C35 C36 C37 C38 1.5345 113.27 -179.66 111.94 1.5346 IC C38 C36 *C37 H7X 1.5346 111.94 -121.33 109.26 1.1130 IC H7X C36 *C37 H7Y 1.1130 109.26 -117.59 109.12 1.1132 IC C36 C37 C38 C39 1.5346 111.94 179.12 113.27 1.5344 IC C39 C37 *C38 H8X 1.5344 113.27 -121.37 108.89 1.1134 IC H8X C37 *C38 H8Y 1.1134 108.89 -117.09 108.92 1.1134 IC C37 C38 C39 C310 1.5346 113.27 -179.84 111.99 1.5347 IC C310 C38 *C39 H9X 1.5347 111.99 -121.24 109.21 1.1130 IC H9X C38 *C39 H9Y 1.1130 109.21 -117.59 109.19 1.1131 IC C38 C39 C310 C311 1.5344 111.99 179.85 113.15 1.5343 IC C311 C39 *C310 H10X 1.5343 113.15 -121.44 108.93 1.1134 IC H10X C39 *C310 H10Y 1.1134 108.93 -117.13 108.92 1.1134 IC C39 C310 C311 C312 1.5347 113.15 -179.98 112.17 1.5348 IC C312 C310 *C311 H11X 1.5348 112.17 -121.21 109.15 1.1131 IC H11X C310 *C311 H11Y 1.1131 109.15 -117.55 109.19 1.1131 IC C310 C311 C312 C313 1.5343 112.17 -179.66 112.96 1.5343 IC C313 C311 *C312 H12X 1.5343 112.96 -121.42 109.01 1.1133 IC H12X C311 *C312 H12Y 1.1133 109.01 -117.23 109.00 1.1133 IC C311 C312 C313 C314 1.5348 112.96 -179.93 112.38 1.5349 IC C314 C312 *C313 H13X 1.5349 112.38 -121.24 109.09 1.1131 IC H13X C312 *C313 H13Y 1.1131 109.09 -117.47 109.14 1.1131 IC C312 C313 C314 C315 1.5343 112.38 -179.68 112.83 1.5337 IC C315 C313 *C314 H14X 1.5337 112.83 -121.38 109.07 1.1133 IC H14X C313 *C314 H14Y 1.1133 109.07 -117.29 109.07 1.1133 IC C313 C314 C315 C316 1.5349 112.83 -179.98 113.22 1.5309 IC C316 C314 *C315 H15X 1.5309 113.22 -121.63 108.75 1.1141 IC H15X C314 *C315 H15Y 1.1141 108.75 -116.70 108.78 1.1141 IC C314 C315 C316 H16X 1.5337 113.22 -59.85 110.43 1.1113 IC H16X C315 *C316 H16Y 1.1113 110.43 119.83 110.44 1.1113 IC H16X C315 *C316 H16Z 1.1113 110.43 -120.08 110.63 1.1111 RESI POPA -1.00 ! 3-palmitoyl-2-oleoyl-D-glycero-1-Phosphatidic acid ! ! Palmitoyl - CH2 ! | ! Oleyl - CH ! | (-) ! CH2 - PO4 - H ! ! Polar Head and glycerol backbone GROUP ! H12 ! | ATOM P PL 1.50 ! (-) O13 O12 ATOM O13 O2L -0.82 ! \ / alpha3 ATOM O14 O2L -0.82 ! P (+) ATOM O12 OHL -0.68 ! / \ alpha2 ATOM H12 HOL 0.34 ! (-) O14 O11 ATOM O11 OSLP -0.62 ! | ATOM C1 CTL2 -0.08 ! | alpha1 ATOM HA HAL2 0.09 ! HA---C1---HB ATOM HB HAL2 0.09 ! | theta1 GROUP ! | ATOM C2 CTL1 0.17 ! HS---C2-------------- ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 | ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S | ATOM H2S HAL2 0.09 ! | | GROUP ! | beta4 | ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! | HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! | O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! | C31 ATOM C32 CTL2 -0.22 ! | | 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 O12 P P O11 P O13 P O14 BOND O12 H12 O11 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 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 !IC table from IC generate, minimized geometry IC H12 O12 P O11 0.9603 104.90 175.02 104.77 1.5790 IC O12 O11 *P O13 1.5667 104.77 111.35 112.54 1.4699 IC O12 O11 *P O14 1.5667 104.77 -111.29 111.81 1.4718 IC O12 P O11 C1 1.5667 104.77 74.19 120.92 1.4311 IC P O11 C1 C2 1.5790 120.92 -130.06 110.78 1.5478 IC C2 O11 *C1 HA 1.5478 110.78 -120.11 109.49 1.1119 IC HA O11 *C1 HB 1.1119 109.49 -119.44 112.98 1.1188 IC O11 C1 C2 O21 1.4311 110.78 170.72 106.82 1.4423 IC O21 C1 *C2 C3 1.4423 106.82 -120.90 110.73 1.5605 !defines S chirality IC C3 C1 *C2 HS 1.5605 110.73 -118.02 107.55 1.1160 !defines S chirality IC C1 C2 O21 C21 1.5478 106.82 152.06 115.88 1.3149 IC C2 O21 C21 C22 1.4423 115.88 174.71 108.37 1.5300 IC C22 O21 *C21 O22 1.5300 108.37 179.81 126.94 1.2175 IC O21 C21 C22 C23 1.3149 108.37 -178.59 112.34 1.5450 IC C23 C21 *C22 H2R 1.5450 112.34 -121.58 107.75 1.1090 IC H2R C21 *C22 H2S 1.1090 107.75 -117.05 107.65 1.1093 IC C1 C2 C3 O31 1.5478 110.73 171.60 113.11 1.4470 IC O31 C2 *C3 HX 1.4470 113.11 126.56 109.07 1.1156 IC HX C2 *C3 HY 1.1156 109.07 114.23 106.54 1.1130 IC C2 C3 O31 C31 1.5605 113.11 86.70 115.13 1.3282 IC C3 O31 C31 C32 1.4470 115.13 -175.02 108.29 1.5304 IC C32 O31 *C31 O32 1.5304 108.29 -179.30 126.46 1.2152 IC O31 C31 C32 C33 1.3282 108.29 178.67 112.57 1.5449 IC C33 C31 *C32 H2X 1.5449 112.57 -120.87 107.35 1.1099 IC H2X C31 *C32 H2Y 1.1099 107.35 -117.25 107.83 1.1084 IC C21 C22 C23 C24 1.5300 112.34 179.69 112.29 1.5338 IC C24 C22 *C23 H3R 1.5338 112.29 -121.16 109.58 1.1143 IC H3R C22 *C23 H3S 1.1143 109.58 -117.64 109.55 1.1144 IC C22 C23 C24 C25 1.5450 112.29 179.90 112.52 1.5347 IC C25 C23 *C24 H4R 1.5347 112.52 -121.27 109.11 1.1133 IC H4R C23 *C24 H4S 1.1133 109.11 -117.44 109.11 1.1133 IC C23 C24 C25 C26 1.5338 112.52 179.93 112.62 1.5345 IC C26 C24 *C25 H5R 1.5345 112.62 -121.39 109.04 1.1132 IC H5R C24 *C25 H5S 1.1132 109.04 -117.27 109.05 1.1133 IC C24 C25 C26 C27 1.5347 112.62 -179.86 112.65 1.5355 IC C27 C25 *C26 H6R 1.5355 112.65 -121.31 109.06 1.1132 IC H6R C25 *C26 H6S 1.1132 109.06 -117.35 109.04 1.1131 IC C25 C26 C27 C28 1.5345 112.65 179.79 112.33 1.5397 IC C28 C26 *C27 H7R 1.5397 112.33 -121.64 108.44 1.1137 IC H7R C26 *C27 H7S 1.1137 108.44 -116.96 108.77 1.1140 IC C26 C27 C28 C29 1.5355 112.33 -177.65 111.53 1.5098 IC C29 C27 *C28 H8R 1.5098 111.53 -123.76 107.67 1.1128 IC H8R C27 *C28 H8S 1.1128 107.67 -115.16 108.45 1.1128 IC C27 C28 C29 C210 1.5397 111.53 -118.93 126.95 1.3468 IC C210 C28 *C29 H91 1.3468 126.95 178.64 114.42 1.1012 IC C28 C29 C210 C211 1.5098 126.95 -1.06 126.70 1.5093 IC C211 C29 *C210 H101 1.5093 126.70 179.97 118.62 1.1011 IC C29 C210 C211 C212 1.3468 126.70 96.43 111.97 1.5393 IC C212 C210 *C211 H11R 1.5393 111.97 -121.33 111.63 1.1129 IC H11R C210 *C211 H11S 1.1129 111.63 -117.66 109.97 1.1125 IC C210 C211 C212 C213 1.5093 111.97 -179.20 112.31 1.5355 IC C213 C211 *C212 H12R 1.5355 112.31 -121.28 109.77 1.1133 IC H12R C211 *C212 H12S 1.1133 109.77 -118.03 109.44 1.1145 IC C211 C212 C213 C214 1.5393 112.31 -179.38 112.67 1.5346 IC C214 C212 *C213 H13R 1.5346 112.67 -121.30 109.02 1.1133 IC H13R C212 *C213 H13S 1.1133 109.02 -117.38 109.09 1.1129 IC C212 C213 C214 C215 1.5355 112.67 179.76 112.66 1.5349 IC C215 C213 *C214 H14R 1.5349 112.66 -121.34 109.11 1.1131 IC H14R C213 *C214 H14S 1.1131 109.11 -117.34 109.05 1.1134 IC C213 C214 C215 C216 1.5346 112.66 -179.43 112.59 1.5348 IC C216 C214 *C215 H15R 1.5348 112.59 -121.30 109.06 1.1133 IC H15R C214 *C215 H15S 1.1133 109.06 -117.41 109.12 1.1130 IC C214 C215 C216 C217 1.5349 112.59 -179.92 112.76 1.5340 IC C217 C215 *C216 H16R 1.5340 112.76 -121.38 109.12 1.1131 IC H16R C215 *C216 H16S 1.1131 109.12 -117.32 109.09 1.1134 IC C215 C216 C217 C218 1.5348 112.76 -179.79 113.22 1.5309 IC C218 C216 *C217 H17R 1.5309 113.22 -121.60 108.73 1.1142 IC H17R C216 *C217 H17S 1.1142 108.73 -116.70 108.81 1.1140 IC C216 C217 C218 H18R 1.5340 113.22 -59.81 110.41 1.1115 IC H18R C217 *C218 H18S 1.1115 110.41 119.81 110.47 1.1113 IC H18R C217 *C218 H18T 1.1115 110.41 -120.04 110.64 1.1111 IC C31 C32 C33 C34 1.5304 112.57 -179.65 112.12 1.5339 IC C34 C32 *C33 H3X 1.5339 112.12 -121.49 109.73 1.1140 IC H3X C32 *C33 H3Y 1.1140 109.73 -117.57 109.29 1.1149 IC C32 C33 C34 C35 1.5449 112.12 179.11 112.65 1.5346 IC C35 C33 *C34 H4X 1.5346 112.65 -121.15 108.95 1.1134 IC H4X C33 *C34 H4Y 1.1134 108.95 -117.42 109.10 1.1130 IC C33 C34 C35 C36 1.5339 112.65 179.84 112.55 1.5345 IC C36 C34 *C35 H5X 1.5345 112.55 -121.46 109.09 1.1132 IC H5X C34 *C35 H5Y 1.1132 109.09 -117.21 108.95 1.1134 IC C34 C35 C36 C37 1.5346 112.55 179.40 112.70 1.5345 IC C37 C35 *C36 H6X 1.5345 112.70 -121.28 108.98 1.1132 IC H6X C35 *C36 H6Y 1.1132 108.98 -117.31 109.01 1.1131 IC C35 C36 C37 C38 1.5345 112.70 179.82 112.55 1.5346 IC C38 C36 *C37 H7X 1.5346 112.55 -121.38 109.08 1.1132 IC H7X C36 *C37 H7Y 1.1132 109.08 -117.30 109.01 1.1133 IC C36 C37 C38 C39 1.5345 112.55 179.54 112.66 1.5345 IC C39 C37 *C38 H8X 1.5345 112.66 -121.30 109.03 1.1132 IC H8X C37 *C38 H8Y 1.1132 109.03 -117.33 109.03 1.1132 IC C37 C38 C39 C310 1.5346 112.66 179.81 112.56 1.5345 IC C310 C38 *C39 H9X 1.5345 112.56 -121.34 109.08 1.1132 IC H9X C38 *C39 H9Y 1.1132 109.08 -117.34 109.04 1.1133 IC C38 C39 C310 C311 1.5345 112.56 179.67 112.65 1.5345 IC C311 C39 *C310 H10X 1.5345 112.65 -121.31 109.06 1.1132 IC H10X C39 *C310 H10Y 1.1132 109.06 -117.34 109.05 1.1132 IC C39 C310 C311 C312 1.5345 112.65 179.83 112.56 1.5345 IC C312 C310 *C311 H11X 1.5345 112.56 -121.33 109.09 1.1132 IC H11X C310 *C311 H11Y 1.1132 109.09 -117.36 109.07 1.1132 IC C310 C311 C312 C313 1.5345 112.56 179.76 112.66 1.5345 IC C313 C311 *C312 H12X 1.5345 112.66 -121.31 109.07 1.1132 IC H12X C311 *C312 H12Y 1.1132 109.07 -117.35 109.06 1.1132 IC C311 C312 C313 C314 1.5345 112.66 179.88 112.58 1.5347 IC C314 C312 *C313 H13X 1.5347 112.58 -121.32 109.09 1.1132 IC H13X C312 *C313 H13Y 1.1132 109.09 -117.37 109.07 1.1132 IC C312 C313 C314 C315 1.5345 112.58 179.85 112.70 1.5339 IC C315 C313 *C314 H14X 1.5339 112.70 -121.32 109.10 1.1132 IC H14X C313 *C314 H14Y 1.1132 109.10 -117.34 109.09 1.1132 IC C313 C314 C315 C316 1.5347 112.70 179.95 113.30 1.5309 IC C316 C314 *C315 H15X 1.5309 113.30 -121.68 108.74 1.1141 IC H15X C314 *C315 H15Y 1.1141 108.74 -116.64 108.74 1.1141 IC C314 C315 C316 H16X 1.5339 113.30 -59.96 110.44 1.1113 IC H16X C315 *C316 H16Y 1.1113 110.44 119.85 110.44 1.1113 IC H16X C315 *C316 H16Z 1.1113 110.44 -120.07 110.60 1.1112 RESI POPG -1.00 ! 3-palmitoyl-2-oleoyl-D-glycero-1-Phosphatidylglycerol ! ! Palmitoyl - CH2 ! | ! Oleoyl- CH ! | ! CH2 - PO4 - CH2 - CH(OH) - CH2OH ! ! Polar Head and glycerol backbone GROUP ! ATOM C13 CTL2 0.05 ! ATOM H13A HAL2 0.09 ! H13A ATOM H13B HAL2 0.09 ! | ATOM OC3 OHL -0.65 ! | ATOM HO3 HOL 0.42 ! H13B--C13---OC3--HO3 GROUP ! | ATOM C12 CTL1 0.14 ! | ATOM H12A HAL1 0.09 ! | ATOM OC2 OHL -0.65 ! H12A--C12---OC2--HO2 ATOM HO2 HOL 0.42 ! | 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 O12 OSLP -0.57 ! / \ alpha2 ATOM O11 OSLP -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 0.17 ! HS---C2-------------- ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 | ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S | ATOM H2S HAL2 0.09 ! | | GROUP ! | beta4 | ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! | HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! | O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! | C31 ATOM C32 CTL2 -0.22 ! | | 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 HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12 BOND HO2 OC2 OC2 C12 C12 H12A C12 C11 BOND C11 H11A C11 H11B C11 O12 O11 C1 BOND O12 P P O11 P O13 P O14 ! 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 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 !IC table from IC generate, minimized geometry IC C13 C12 C11 O12 1.5527 112.85 -172.43 115.75 1.4326 IC OC3 C13 C12 C11 1.4270 111.28 66.71 112.85 1.5633 IC C11 C13 *C12 OC2 1.5633 112.85 123.90 110.15 1.4283 IC OC2 C13 *C12 H12A 1.4283 110.15 117.28 107.28 1.1148 IC OC3 C12 *C13 H13A 1.4270 111.28 119.84 108.43 1.1124 IC OC3 C12 *C13 H13B 1.4270 111.28 -121.62 109.64 1.1108 IC C12 C13 OC3 HO3 1.5527 111.28 31.95 102.00 0.9699 IC C13 C12 OC2 HO2 1.5527 110.15 -171.78 103.00 0.9822 IC O12 C12 *C11 H11A 1.4326 115.75 -123.85 108.44 1.1130 IC H11A C12 *C11 H11B 1.1130 108.44 -115.56 107.30 1.1122 IC C12 C11 O12 P 1.5633 115.75 -47.69 121.24 1.5793 IC C11 O12 P O11 1.4326 121.24 -163.05 101.81 1.5842 IC O11 O12 *P O13 1.5842 101.81 115.87 108.46 1.4772 IC O11 O12 *P O14 1.5842 101.81 -115.89 106.55 1.4794 IC O12 P O11 C1 1.5793 101.81 52.06 120.97 1.4307 IC P O11 C1 C2 1.5842 120.97 -123.35 111.16 1.5486 IC C2 O11 *C1 HA 1.5486 111.16 -119.56 109.11 1.1121 IC HA O11 *C1 HB 1.1121 109.11 -119.08 113.21 1.1182 IC O11 C1 C2 O21 1.4307 111.16 174.21 106.66 1.4420 IC O21 C1 *C2 C3 1.4420 106.66 -120.98 111.16 1.5605 !defines S chirality IC C3 C1 *C2 HS 1.5605 111.16 -118.20 107.43 1.1163 !defines S chirality IC C1 C2 O21 C21 1.5486 106.66 151.72 115.89 1.3162 IC C2 O21 C21 C22 1.4420 115.89 174.64 108.39 1.5300 IC C22 O21 *C21 O22 1.5300 108.39 179.62 126.87 1.2174 IC O21 C21 C22 C23 1.3162 108.39 -178.91 112.40 1.5451 IC C23 C21 *C22 H2R 1.5451 112.40 -121.55 107.75 1.1090 IC H2R C21 *C22 H2S 1.1090 107.75 -117.07 107.65 1.1094 IC C1 C2 C3 O31 1.5486 111.16 173.26 113.08 1.4465 IC O31 C2 *C3 HX 1.4465 113.08 126.36 109.19 1.1155 IC HX C2 *C3 HY 1.1155 109.19 114.42 106.70 1.1130 IC C2 C3 O31 C31 1.5605 113.08 85.33 114.98 1.3287 IC C3 O31 C31 C32 1.4465 114.98 -175.76 108.36 1.5299 IC C32 O31 *C31 O32 1.5299 108.36 -179.46 126.35 1.2156 IC O31 C31 C32 C33 1.3287 108.36 179.34 112.58 1.5448 IC C33 C31 *C32 H2X 1.5448 112.58 -120.90 107.34 1.1099 IC H2X C31 *C32 H2Y 1.1099 107.34 -117.24 107.84 1.1085 IC C21 C22 C23 C24 1.5300 112.40 179.84 112.28 1.5340 IC C24 C22 *C23 H3R 1.5340 112.28 -121.15 109.56 1.1144 IC H3R C22 *C23 H3S 1.1144 109.56 -117.66 109.59 1.1144 IC C22 C23 C24 C25 1.5451 112.28 -179.93 112.52 1.5348 IC C25 C23 *C24 H4R 1.5348 112.52 -121.28 109.14 1.1133 IC H4R C23 *C24 H4S 1.1133 109.14 -117.44 109.11 1.1133 IC C23 C24 C25 C26 1.5340 112.52 179.89 112.69 1.5347 IC C26 C24 *C25 H5R 1.5347 112.69 -121.36 109.01 1.1132 IC H5R C24 *C25 H5S 1.1132 109.01 -117.25 109.07 1.1133 IC C24 C25 C26 C27 1.5348 112.69 -179.62 112.61 1.5356 IC C27 C25 *C26 H6R 1.5356 112.61 -121.31 109.08 1.1132 IC H6R C25 *C26 H6S 1.1132 109.08 -117.38 109.05 1.1131 IC C25 C26 C27 C28 1.5347 112.61 179.89 112.39 1.5398 IC C28 C26 *C27 H7R 1.5398 112.39 -121.64 108.41 1.1137 IC H7R C26 *C27 H7S 1.1137 108.41 -116.93 108.78 1.1140 IC C26 C27 C28 C29 1.5356 112.39 -177.47 111.53 1.5098 IC C29 C27 *C28 H8R 1.5098 111.53 -123.70 107.68 1.1128 IC H8R C27 *C28 H8S 1.1128 107.68 -115.21 108.48 1.1128 IC C27 C28 C29 C210 1.5398 111.53 -118.23 126.87 1.3467 IC C210 C28 *C29 H91 1.3467 126.87 178.64 114.46 1.1012 IC C28 C29 C210 C211 1.5098 126.87 -1.03 126.59 1.5093 IC C211 C29 *C210 H101 1.5093 126.59 179.83 118.67 1.1011 IC C29 C210 C211 C212 1.3467 126.59 93.85 111.91 1.5393 IC C212 C210 *C211 H11R 1.5393 111.91 -121.29 111.52 1.1130 IC H11R C210 *C211 H11S 1.1130 111.52 -117.67 110.00 1.1125 IC C210 C211 C212 C213 1.5093 111.91 -179.44 112.42 1.5355 IC C213 C211 *C212 H12R 1.5355 112.42 -121.31 109.78 1.1133 IC H12R C211 *C212 H12S 1.1133 109.78 -117.99 109.39 1.1145 IC C211 C212 C213 C214 1.5393 112.42 -179.85 112.61 1.5347 IC C214 C212 *C213 H13R 1.5347 112.61 -121.24 109.06 1.1133 IC H13R C212 *C213 H13S 1.1133 109.06 -117.42 109.11 1.1129 IC C212 C213 C214 C215 1.5355 112.61 179.58 112.66 1.5348 IC C215 C213 *C214 H14R 1.5348 112.66 -121.34 109.11 1.1131 IC H14R C213 *C214 H14S 1.1131 109.11 -117.35 109.06 1.1134 IC C213 C214 C215 C216 1.5347 112.66 -179.86 112.61 1.5349 IC C216 C214 *C215 H15R 1.5349 112.61 -121.26 109.07 1.1133 IC H15R C214 *C215 H15S 1.1133 109.07 -117.41 109.12 1.1130 IC C214 C215 C216 C217 1.5348 112.61 179.90 112.71 1.5340 IC C217 C215 *C216 H16R 1.5340 112.71 -121.38 109.14 1.1131 IC H16R C215 *C216 H16S 1.1131 109.14 -117.33 109.09 1.1134 IC C215 C216 C217 C218 1.5349 112.71 180.00 113.31 1.5310 IC C218 C216 *C217 H17R 1.5310 113.31 -121.61 108.71 1.1142 IC H17R C216 *C217 H17S 1.1142 108.71 -116.68 108.78 1.1140 IC C216 C217 C218 H18R 1.5340 113.31 -59.87 110.43 1.1115 IC H18R C217 *C218 H18S 1.1115 110.43 119.84 110.48 1.1112 IC H18R C217 *C218 H18T 1.1115 110.43 -120.02 110.62 1.1112 IC C31 C32 C33 C34 1.5299 112.58 -179.46 112.10 1.5339 IC C34 C32 *C33 H3X 1.5339 112.10 -121.48 109.72 1.1140 IC H3X C32 *C33 H3Y 1.1140 109.72 -117.58 109.31 1.1149 IC C32 C33 C34 C35 1.5448 112.10 179.21 112.66 1.5346 IC C35 C33 *C34 H4X 1.5346 112.66 -121.16 108.94 1.1134 IC H4X C33 *C34 H4Y 1.1134 108.94 -117.41 109.10 1.1130 IC C33 C34 C35 C36 1.5339 112.66 -179.91 112.56 1.5346 IC C36 C34 *C35 H5X 1.5346 112.56 -121.46 109.07 1.1132 IC H5X C34 *C35 H5Y 1.1132 109.07 -117.21 108.96 1.1134 IC C34 C35 C36 C37 1.5346 112.56 179.56 112.70 1.5346 IC C37 C35 *C36 H6X 1.5346 112.70 -121.29 108.98 1.1132 IC H6X C35 *C36 H6Y 1.1132 108.98 -117.32 109.02 1.1131 IC C35 C36 C37 C38 1.5346 112.70 179.89 112.56 1.5347 IC C38 C36 *C37 H7X 1.5347 112.56 -121.38 109.07 1.1132 IC H7X C36 *C37 H7Y 1.1132 109.07 -117.30 109.01 1.1133 IC C36 C37 C38 C39 1.5346 112.56 179.63 112.69 1.5346 IC C39 C37 *C38 H8X 1.5346 112.69 -121.30 109.02 1.1132 IC H8X C37 *C38 H8Y 1.1132 109.02 -117.33 109.03 1.1132 IC C37 C38 C39 C310 1.5347 112.69 179.94 112.58 1.5346 IC C310 C38 *C39 H9X 1.5346 112.58 -121.36 109.09 1.1132 IC H9X C38 *C39 H9Y 1.1132 109.09 -117.34 109.04 1.1132 IC C38 C39 C310 C311 1.5346 112.58 179.62 112.67 1.5346 IC C311 C39 *C310 H10X 1.5346 112.67 -121.29 109.04 1.1132 IC H10X C39 *C310 H10Y 1.1132 109.04 -117.34 109.06 1.1132 IC C39 C310 C311 C312 1.5346 112.67 -179.93 112.59 1.5346 IC C312 C310 *C311 H11X 1.5346 112.59 -121.36 109.10 1.1132 IC H11X C310 *C311 H11Y 1.1132 109.10 -117.36 109.05 1.1132 IC C310 C311 C312 C313 1.5346 112.59 179.64 112.65 1.5346 IC C313 C311 *C312 H12X 1.5346 112.65 -121.28 109.06 1.1132 IC H12X C311 *C312 H12Y 1.1132 109.06 -117.36 109.08 1.1132 IC C311 C312 C313 C314 1.5346 112.65 -179.95 112.60 1.5348 IC C314 C312 *C313 H13X 1.5348 112.60 -121.34 109.09 1.1132 IC H13X C312 *C313 H13Y 1.1132 109.09 -117.37 109.06 1.1132 IC C312 C313 C314 C315 1.5346 112.60 179.75 112.70 1.5339 IC C315 C313 *C314 H14X 1.5339 112.70 -121.31 109.09 1.1132 IC H14X C313 *C314 H14Y 1.1132 109.09 -117.35 109.10 1.1132 IC C313 C314 C315 C316 1.5348 112.70 179.98 113.30 1.5309 IC C316 C314 *C315 H15X 1.5309 113.30 -121.68 108.75 1.1141 IC H15X C314 *C315 H15Y 1.1141 108.75 -116.64 108.73 1.1141 IC C314 C315 C316 H16X 1.5339 113.30 -59.99 110.44 1.1113 IC H16X C315 *C316 H16Y 1.1113 110.44 119.85 110.44 1.1113 IC H16X C315 *C316 H16Z 1.1113 110.44 -120.07 110.60 1.1112 RESI SAPC 0.00 ! 3-stearoyl-2-arachidonyl-D-glycero-1-phosphatidylcholine ! ! Stearoyl - CH2 ! | ! Arachidonyl - CH ! | (-) (+) ! CH2 - PO4 - CH2 - CH2 - N-(CH3)3 ! Polar Head and glycerol backbone ! GROUP ! H15B ATOM N NTL -0.60 ! | ATOM C12 CTL2 -0.10 ! H15A-C15-H15C ATOM H12A HL 0.25 ! | ATOM H12B HL 0.25 ! H13B | H14A ATOM C13 CTL5 -0.35 ! | | | ATOM H13A HL 0.25 ! H13A-C13----N----C14-H14B (+) ATOM H13B HL 0.25 ! | | | ATOM H13C HL 0.25 ! H13C | H14C ATOM C14 CTL5 -0.35 ! | ATOM H14A HL 0.25 ! | ATOM H14B HL 0.25 ! | alpha6 ATOM H14C HL 0.25 ! | ATOM C15 CTL5 -0.35 ! | ATOM H15A HL 0.25 ! H12A--C12---H12B ATOM H15B HL 0.25 ! | ATOM H15C HL 0.25 ! | 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 O12 OSLP -0.57 ! / \ alpha2 ATOM O11 OSLP -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 0.17 ! HS---C2-------------- ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 | ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S | ATOM H2S HAL2 0.09 ! | | GROUP ! | beta4 | ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! | HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! | O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! | C31 ATOM C32 CTL2 -0.22 ! | | 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 CEL1 -0.15 ! | | ATOM H5R HEL1 0.15 ! H5R ---C25 | GROUP ! |! (CIS) | ATOM C26 CEL1 -0.15 ! |! | ATOM H6R HEL1 0.15 ! H6R ---C26 | GROUP ! | | ATOM C27 CTL2 -0.18 ! | | ATOM H7R HAL2 0.09 ! H7R ---C27---H7S | ATOM H7S HAL2 0.09 ! | | GROUP ! | | ATOM C28 CEL1 -0.15 ! | | ATOM H8R HEL1 0.15 ! H8R ---C28 | GROUP ! |! (CIS) | ATOM C29 CEL1 -0.15 ! |! | ATOM H9R HEL1 0.15 ! H9R ---C29 | GROUP ! | | ATOM C210 CTL2 -0.18 ! | | ATOM H10R HAL2 0.09 ! H10R---C210--H10S | ATOM H10S HAL2 0.09 ! | | GROUP ! | | ATOM C211 CEL1 -0.15 ! | | ATOM H11R HEL1 0.15 ! H11R---C211 | GROUP ! |! (CIS) | ATOM C212 CEL1 -0.15 ! |! | ATOM H12R HEL1 0.15 ! H12R---C212 | GROUP ! | | ATOM C213 CTL2 -0.18 ! | | ATOM H13R HAL2 0.09 ! H13R---C213--H13S | ATOM H13S HAL2 0.09 ! | | GROUP ! | | ATOM C214 CEL1 -0.15 ! | | ATOM H14R HEL1 0.15 ! H14R---C214 | GROUP ! |! (CIS) | ATOM C215 CEL1 -0.15 ! |! | ATOM H15R HEL1 0.15 ! H15R---C215 | 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 CTL2 -0.27 ! | | ATOM H18R HAL2 0.09 ! H18R---C218--H18S | ATOM H18S HAL2 0.09 ! | | GROUP ! | | ATOM C219 CTL2 -0.18 ! | | ATOM H19R HAL2 0.09 ! H19R---C219--H19S | ATOM H19S HAL2 0.09 ! | | GROUP ! | | ATOM C220 CTL3 -0.18 ! | | ATOM H20R HAL3 0.09 ! H20R---C220--H20S | ATOM H20S HAL3 0.09 ! | | ATOM H20T HAL3 0.09 ! H20T | 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 CTL2 -0.18 ! | ATOM H16X HAL2 0.09 ! H16X---C316--H16Y ATOM H16Y HAL2 0.09 ! | GROUP ! | ATOM C317 CTL2 -0.18 ! | ATOM H17X HAL2 0.09 ! H17X---C317--H17Y ATOM H17Y HAL2 0.09 ! | GROUP ! | ATOM C318 CTL3 -0.27 ! | ATOM H18X HAL3 0.09 ! H18X---C318--H18Y ATOM H18Y HAL3 0.09 ! | ATOM H18Z HAL3 0.09 ! H18Z ! Polar Head BOND N C13 N C14 N C15 BOND C13 H13A C13 H13B C13 H13C BOND C14 H14A C14 H14B C14 H14C BOND C15 H15A C15 H15B C15 H15C BOND N C12 BOND C12 H12A C12 H12B C12 C11 BOND C11 H11A C11 H11B C11 O12 O11 C1 BOND O12 P P O11 P O13 P O14 ! 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 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 DOUBLE C25 C26 BOND C26 H6R C26 C27 BOND C27 H7R C27 H7S C27 C28 BOND C28 H8R DOUBLE C28 C29 BOND C29 H9R C29 C210 BOND C210 H10R C210 H10S C210 C211 BOND C211 H11R DOUBLE C211 C212 BOND C212 H12R C212 C213 BOND C213 H13R C213 H13S C213 C214 BOND C214 H14R DOUBLE C214 C215 BOND C215 H15R C215 C216 BOND C216 H16R C216 H16S C216 C217 BOND C217 H17R C217 H17S C217 C218 BOND C218 H18R C218 H18S C218 C219 BOND C219 H19R C219 H19S C219 C220 BOND C220 H20R C220 H20S C220 H20T ! 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 C317 BOND C317 H17X C317 H17Y C317 C318 BOND C318 H18X C318 H18Y C318 H18Z IMPR C21 O21 C22 O22 C31 O31 C32 O32 !IC table from IC generate, geometry is guessed IC C13 N C12 C11 1.4894 108.75 169.53 117.05 1.5301 IC C13 C12 *N C14 1.4894 108.75 116.38 106.66 1.5005 IC C13 C12 *N C15 1.4894 108.75 -122.91 111.69 1.4923 IC C11 N *C12 H12A 1.5301 117.05 -126.36 111.92 1.0785 IC H12A N *C12 H12B 1.0785 111.92 -115.08 107.27 1.0941 IC C14 N C13 H13A 1.5005 108.12 58.37 111.66 1.0796 IC H13A N *C13 H13B 1.0796 111.66 122.61 111.57 1.0840 IC H13A N *C13 H13C 1.0796 111.66 -119.50 108.70 1.0918 IC C13 N C14 H14A 1.4894 108.12 166.58 110.73 1.0972 IC H14A N *C14 H14B 1.0972 110.73 123.94 113.75 1.0745 IC H14A N *C14 H14C 1.0972 110.73 -112.48 110.16 1.0903 IC C13 N C15 H15A 1.4894 111.05 59.17 110.92 1.0811 IC H15A N *C15 H15B 1.0811 110.92 119.25 109.28 1.0863 IC H15A N *C15 H15C 1.0811 110.92 -121.78 110.77 1.0814 IC N C12 C11 O12 1.5138 117.05 141.06 105.81 1.4195 IC O12 C12 *C11 H11A 1.4195 105.81 -123.27 113.13 1.1166 IC H11A C12 *C11 H11B 1.1166 113.13 -119.01 109.98 1.1100 IC C12 C11 O12 P 1.5301 105.81 -96.66 119.22 1.5958 IC C11 O12 P O11 1.4195 119.22 146.34 101.18 1.5867 IC O11 O12 *P O13 1.5867 101.18 -114.47 107.73 1.4832 IC O11 O12 *P O14 1.5867 101.18 116.82 109.30 1.4741 IC O12 P O11 C1 1.5958 101.18 -87.51 122.31 1.4271 IC P O11 C1 C2 1.5867 122.31 99.45 111.45 1.5517 IC C2 O11 *C1 HA 1.5517 111.45 117.99 107.86 1.1119 IC HA O11 *C1 HB 1.1119 107.86 116.85 112.59 1.1137 IC O11 C1 C2 O21 1.4271 111.45 -175.58 109.40 1.4420 IC O21 C1 *C2 C3 1.4420 109.40 -121.10 110.56 1.5561 IC C3 C1 *C2 HS 1.5561 110.56 -116.88 109.10 1.1148 IC C1 C2 O21 C21 1.5517 109.40 75.31 115.18 1.3240 IC C2 O21 C21 C22 1.4420 115.18 -167.64 109.38 1.5349 IC C22 O21 *C21 O22 1.5349 109.38 177.97 125.87 1.2208 IC O21 C21 C22 C23 1.3240 109.38 -106.88 114.46 1.5510 IC C23 C21 *C22 H2R 1.5510 114.46 120.85 107.59 1.1114 IC H2R C21 *C22 H2S 1.1114 107.59 115.88 108.08 1.1076 IC C1 C2 C3 O31 1.5517 110.56 -174.46 111.33 1.4462 IC O31 C2 *C3 HX 1.4462 111.33 -122.32 107.11 1.1154 IC HX C2 *C3 HY 1.1154 107.11 -116.45 107.97 1.1151 IC C2 C3 O31 C31 1.5561 111.33 -170.38 113.09 1.3331 IC C3 O31 C31 C32 1.4462 113.09 -178.75 108.33 1.5405 IC C32 O31 *C31 O32 1.5405 108.33 -179.57 125.60 1.2151 IC O31 C31 C32 C33 1.3331 108.33 -179.15 116.85 1.6060 IC C33 C31 *C32 H2X 1.6060 116.85 -121.70 105.08 1.1113 IC H2X C31 *C32 H2Y 1.1113 105.08 -115.26 107.43 1.1071 IC C21 C22 C23 C24 1.5329 113.78 180.00 112.27 1.5435 IC C24 C22 *C23 H3R 1.5435 112.27 -122.24 109.63 1.1133 IC C24 C22 *C23 H3S 1.5435 112.27 120.06 108.89 1.1154 IC C22 C23 C24 C25 1.5483 112.27 180.00 115.67 1.5107 IC C25 C23 *C24 H4R 1.5107 115.67 -121.06 107.11 1.1144 IC C25 C23 *C24 H4S 1.5107 115.67 124.06 108.43 1.1128 IC C23 C24 C25 C26 1.5435 115.67 180.00 125.97 1.3453 IC C26 C24 *C25 H5R 1.3453 125.97 -176.85 115.39 1.1011 IC C24 C25 C26 C27 1.5107 125.97 0.00 125.28 1.5097 !cis db IC C27 C25 *C26 H6R 1.5097 125.28 178.19 119.65 1.1004 IC C25 C26 C27 C28 1.3453 125.28 180.00 121.35 1.5192 IC C28 C26 *C27 H7R 1.5192 121.35 -124.15 108.68 1.1135 IC C28 C26 *C27 H7S 1.5192 121.35 123.34 106.97 1.1121 IC C26 C27 C28 C29 1.5097 121.35 180.00 132.80 1.3549 IC C29 C27 *C28 H8R 1.3549 132.80 -178.43 111.35 1.1010 IC C27 C28 C29 C210 1.5192 132.80 0.00 130.38 1.5115 !cis db IC C210 C28 *C29 H9R 1.5115 130.38 178.53 117.07 1.1014 IC C28 C29 C210 C211 1.3549 130.38 180.00 111.80 1.5083 IC C211 C29 *C210 H10R 1.5192 121.35 -124.15 108.68 1.1135 IC C211 C29 *C210 H10S 1.5192 121.35 123.34 106.97 1.1128 IC C29 C210 C211 C212 1.5115 111.80 180.00 124.32 1.3436 IC C212 C210 *C211 H11R 1.3453 125.97 -176.85 115.39 1.1011 IC C210 C211 C212 C213 1.5083 124.32 0.00 125.45 1.5067 !cis db IC C213 C211 *C212 H12R 1.5097 125.28 178.19 119.65 1.1004 IC C211 C212 C213 C214 1.3436 125.45 180.00 111.57 1.5090 IC C214 C212 *C213 H13R 1.5192 121.35 -124.15 108.68 1.1135 IC C214 C212 *C213 H13S 1.5192 121.35 123.34 106.97 1.1128 IC C212 C213 C214 C215 1.5067 111.57 180.00 126.10 1.3471 IC C215 C213 *C214 H14R 1.3453 125.97 -176.85 115.39 1.1011 IC C213 C214 C215 C216 1.5090 126.10 0.00 125.86 1.5091 !cis db IC C216 C214 *C215 H15R 1.5097 125.28 178.19 119.65 1.1004 IC C214 C215 C216 C217 1.3471 125.86 180.00 113.25 1.5428 IC C217 C215 *C216 H16R 1.5192 121.35 -124.15 108.68 1.1135 IC C217 C215 *C216 H16S 1.5192 121.35 123.34 106.97 1.1128 IC C215 C216 C217 C218 1.5091 113.25 180.00 115.19 1.5395 IC C218 C216 *C217 H17R 1.5192 121.35 -124.15 108.68 1.1135 IC C218 C216 *C217 H17S 1.5192 121.35 123.34 106.97 1.1128 IC C216 C217 C218 C219 1.5428 115.19 180.00 113.95 1.5345 IC C219 C217 *C218 H18R 1.5192 121.35 -124.15 108.68 1.1135 IC C219 C217 *C218 H18S 1.5192 121.35 123.34 106.97 1.1128 IC C217 C218 C219 C220 1.5395 113.95 180.00 112.95 1.5309 IC C220 C218 *C219 H19R 1.5192 121.35 -124.15 108.68 1.1135 IC C220 C218 *C219 H19S 1.5192 121.35 123.34 106.97 1.1128 IC C218 C219 C220 H20T 1.5345 112.95 180.00 110.39 1.1115 IC H20T C219 *C220 H20R 1.5192 121.35 -124.15 108.68 1.1135 IC H20T C219 *C220 H20S 1.5192 121.35 123.34 106.97 1.1128 IC C31 C32 C33 C34 1.5405 116.85 180.00 126.13 1.5951 IC C34 C32 *C33 H3X 1.5410 113.36 -119.96 111.74 1.1148 IC C34 C32 *C33 H3Y 1.5192 121.35 123.34 106.97 1.1128 IC C32 C33 C34 C35 1.6060 126.13 180.00 113.36 1.5410 IC C35 C33 *C34 H4X 1.5396 113.52 -123.43 110.53 1.1101 IC C35 C33 *C34 H4Y 1.5192 121.35 123.34 106.97 1.1128 IC C33 C34 C35 C36 1.5951 113.36 180.00 113.52 1.5396 IC C36 C34 *C35 H5X 1.5396 113.52 -123.43 110.53 1.1101 IC C36 C34 *C35 H5Y 1.5192 121.35 123.34 106.97 1.1128 IC C34 C35 C36 C37 1.5410 113.52 180.00 114.47 1.5397 IC C37 C35 *C36 H6X 1.5396 113.52 -123.43 110.53 1.1101 IC C37 C35 *C36 H6Y 1.5192 121.35 123.34 106.97 1.1128 IC C35 C36 C37 C38 1.5396 114.47 180.00 113.41 1.5386 IC C38 C36 *C37 H7X 1.5396 113.52 -123.43 110.53 1.1101 IC C38 C36 *C37 H7Y 1.5192 121.35 123.34 106.97 1.1128 IC C36 C37 C38 C39 1.5397 113.41 180.00 113.71 1.5382 IC C39 C37 *C38 H8X 1.5396 113.52 -123.43 110.53 1.1101 IC C39 C37 *C38 H8Y 1.5192 121.35 123.34 106.97 1.1128 IC C37 C38 C39 C310 1.5386 113.71 180.00 113.75 1.5392 IC C310 C38 *C39 H9X 1.5396 113.52 -123.43 110.53 1.1101 IC C310 C38 *C39 H9Y 1.5192 121.35 123.34 106.97 1.1128 IC C38 C39 C310 C311 1.5382 113.75 180.00 114.19 1.5353 IC C311 C39 *C310 H10X 1.5396 113.52 -123.43 110.53 1.1101 IC C311 C39 *C310 H10Y 1.5192 121.35 123.34 106.97 1.1128 IC C39 C310 C311 C312 1.5392 114.19 180.00 112.28 1.5347 IC C312 C310 *C311 H11X 1.5396 113.52 -123.43 110.53 1.1101 IC C312 C310 *C311 H11Y 1.5192 121.35 123.34 106.97 1.1128 IC C310 C311 C312 C313 1.5353 112.28 180.00 113.98 1.5367 IC C313 C311 *C312 H12X 1.5396 113.52 -123.43 110.53 1.1101 IC C313 C311 *C312 H12Y 1.5192 121.35 123.34 106.97 1.1128 IC C311 C312 C313 C314 1.5347 113.98 180.00 113.72 1.5377 IC C314 C312 *C313 H13X 1.5396 113.52 -123.43 110.53 1.1101 IC C314 C312 *C313 H13Y 1.5192 121.35 123.34 106.97 1.1128 IC C312 C313 C314 C315 1.5367 113.72 180.00 113.85 1.5357 IC C315 C313 *C314 H14X 1.5396 113.52 -123.43 110.53 1.1101 IC C315 C313 *C314 H14Y 1.5192 121.35 123.34 106.97 1.1128 IC C313 C314 C315 C316 1.5377 113.85 180.00 111.81 1.5374 IC C316 C314 *C315 H15X 1.5396 113.52 -123.43 110.53 1.1101 IC C316 C314 *C315 H15Y 1.5192 121.35 123.34 106.97 1.1128 IC C314 C315 C316 C317 1.5357 111.81 180.00 114.29 1.5985 IC C317 C315 *C316 H16X 1.5396 113.52 -123.43 110.53 1.1101 IC C317 C315 *C316 H16Y 1.5192 121.35 123.34 106.97 1.1128 IC C315 C316 C317 C318 1.5374 114.29 180.00 130.92 1.5745 IC C318 C316 *C317 H17X 1.5396 113.52 -123.43 110.53 1.1101 IC C318 C316 *C317 H17Y 1.5192 121.35 123.34 106.97 1.1128 IC C316 C317 C318 H18X 1.5985 130.92 180.00 110.90 1.1113 IC H18X C317 *C318 H18Y 1.5396 113.52 -123.43 110.53 1.1101 IC H18X C317 *C318 H18Z 1.5192 121.35 123.34 106.97 1.1128 RESI SDPC 0.00 ! 3-stearoyl-2-docosahexaenoyl-D-glycero-1-phosphatidylcholine ! ! Stearoyl - CH2 ! | ! Docosahexaenoyl - CH ! | (-) (+) ! CH2 - PO4 - CH2 - CH2 - N-(CH3)3 ! ! Polar Head and glycerol backbone ! GROUP ! H15B ATOM N NTL -0.60 ! | ATOM C12 CTL2 -0.10 ! H15A-C15-H15C ATOM H12A HL 0.25 ! | ATOM H12B HL 0.25 ! H13B | H14A ATOM C13 CTL5 -0.35 ! | | | ATOM H13A HL 0.25 ! H13A-C13----N----C14-H14B (+) ATOM H13B HL 0.25 ! | | | ATOM H13C HL 0.25 ! H13C | H14C ATOM C14 CTL5 -0.35 ! | ATOM H14A HL 0.25 ! | ATOM H14B HL 0.25 ! | alpha6 ATOM H14C HL 0.25 ! | ATOM C15 CTL5 -0.35 ! | ATOM H15A HL 0.25 ! H12A--C12---H12B ATOM H15B HL 0.25 ! | ATOM H15C HL 0.25 ! | 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 O12 OSLP -0.57 ! / \ alpha2 ATOM O11 OSLP -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 0.17 ! HS---C2-------------- ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 | ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S | ATOM H2S HAL2 0.09 ! | | GROUP ! | beta4 | ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! | HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! | O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! | C31 ATOM C32 CTL2 -0.22 ! | | 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 CEL1 -0.15 ! | | ATOM H4R HEL1 0.15 ! H4R ---C24 | GROUP ! |! (CIS) | ATOM C25 CEL1 -0.15 ! |! | ATOM H5R HEL1 0.15 ! H4R ---C25 | GROUP ! | | ATOM C26 CTL2 -0.18 ! | | ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | ATOM H6S HAL2 0.09 ! | | GROUP ! | | ATOM C27 CEL1 -0.15 ! | | ATOM H7R HEL1 0.15 ! H7R ---C27 | GROUP ! |! (CIS) | ATOM C28 CEL1 -0.15 ! |! | ATOM H8R HEL1 0.15 ! H8R ---C28 | GROUP ! | | ATOM C29 CTL2 -0.18 ! | | ATOM H9R HAL2 0.09 ! H9R----C29---H9S | ATOM H9S HAL2 0.09 ! | | GROUP ! | | ATOM C210 CEL1 -0.15 ! | | ATOM H10R HEL1 0.15 ! H10R---C210 | GROUP ! |! (CIS) | ATOM C211 CEL1 -0.15 ! |! | ATOM H11R HEL1 0.15 ! H11R---C211 | GROUP ! | | ATOM C212 CTL2 -0.18 ! | | ATOM H12R HAL2 0.09 ! H12R---C212--H12S | ATOM H12S HAL2 0.09 ! | | GROUP ! | | ATOM C213 CEL1 -0.15 ! | | ATOM H13R HEL1 0.15 ! H13R---C213 | GROUP ! |! (CIS) | ATOM C214 CEL1 -0.15 ! |! | ATOM H14R HEL1 0.15 ! H14R---C214 | GROUP ! | | ATOM C215 CTL2 -0.18 ! | | ATOM H15R HAL2 0.09 ! H15R---C215--H15S | ATOM H15S HAL2 0.09 ! | | GROUP ! | | ATOM C216 CEL1 -0.15 ! | | ATOM H16R HEL1 0.15 ! H16R---C216 | GROUP ! |! (CIS) | ATOM C217 CEL1 -0.15 ! |! | ATOM H17R HEL1 0.15 ! H17R---C217 | GROUP ! | | ATOM C218 CTL2 -0.18 ! | | ATOM H18R HAL2 0.09 ! H18R---C218--H18S | ATOM H18S HAL2 0.09 ! | | GROUP ! | | ATOM C219 CEL1 -0.15 ! | | ATOM H19R HEL1 0.15 ! H19R---C219 | GROUP ! |! (CIS) | ATOM C220 CEL1 -0.15 ! |! | ATOM H20R HEL1 0.15 ! H20R---C220 | GROUP ! | | ATOM C221 CTL2 -0.18 ! | | ATOM H21R HAL2 0.09 ! H21R---C221--H21S | ATOM H21S HAL2 0.09 ! | | GROUP ! | | ATOM C222 CTL3 -0.27 ! | | ATOM H22R HAL3 0.09 ! H22R---C222--H22S | ATOM H22S HAL3 0.09 ! | | ATOM H22T HAL3 0.09 ! H22T | 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 CTL2 -0.18 ! | ATOM H16X HAL2 0.09 ! H16X---C316--H16Y ATOM H16Y HAL2 0.09 ! | GROUP ! | ATOM C317 CTL2 -0.18 ! | ATOM H17X HAL2 0.09 ! H17X---C317--H17Y ATOM H17Y HAL2 0.09 ! | GROUP ! | ATOM C318 CTL3 -0.27 ! | ATOM H18X HAL3 0.09 ! H18X---C318--H18Y ATOM H18Y HAL3 0.09 ! | ATOM H18Z HAL3 0.09 ! H18Z ! Polar Head BOND N C13 N C14 N C15 BOND C13 H13A C13 H13B C13 H13C BOND C14 H14A C14 H14B C14 H14C BOND C15 H15A C15 H15B C15 H15C BOND N C12 BOND C12 H12A C12 H12B C12 C11 BOND C11 H11A C11 H11B C11 O12 O11 C1 BOND O12 P P O11 P O13 P O14 ! 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 DOUBLE C21 O22 BOND C22 H2R C22 H2S C22 C23 BOND C23 H3R C23 H3S C23 C24 BOND C24 H4R DOUBLE C24 C25 BOND C25 H5R C25 C26 BOND C26 H6R C26 H6S C26 C27 BOND C27 H7R DOUBLE C27 C28 BOND C28 H8R C28 C29 BOND C29 H9R C29 H9S C29 C210 BOND C210 H10R DOUBLE C210 C211 BOND C211 H11R C211 C212 BOND C212 H12R C212 H12S C212 C213 BOND C213 H13R DOUBLE C213 C214 BOND C214 H14R C214 C215 BOND C215 H15R C215 H15S C215 C216 BOND C216 H16R DOUBLE C216 C217 BOND C217 H17R C217 C218 BOND C218 H18R C218 H18S C218 C219 BOND C219 H19R DOUBLE C219 C220 BOND C220 H20R C220 C221 BOND C221 H21R C221 H21S C221 C222 BOND C222 H22R C222 H22S C222 H22T ! 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 C317 BOND C317 H17X C317 H17Y C317 C318 BOND C318 H18X C318 H18Y C318 H18Z IMPR C21 O21 C22 O22 C31 O31 C32 O32 !IC table from IC generate, geometry is guessed IC C13 N C12 C11 1.5025 109.38 -75.54 119.27 1.5529 IC C13 C12 *N C14 1.5025 109.38 118.57 109.88 1.5014 IC C13 C12 *N C15 1.5025 109.38 -120.06 111.03 1.4969 IC C11 N *C12 H12A 1.5529 119.27 -122.46 108.90 1.0813 IC C11 N *C12 H12B 1.5529 119.27 122.46 108.90 1.0813 IC C14 N C13 H13A 1.5014 108.14 54.63 112.42 1.0793 IC H13A N *C13 H13B 1.0793 112.42 124.95 112.66 1.0787 IC H13A N *C13 H13C 1.0793 112.42 -117.33 109.87 1.0973 IC C13 N C14 H14A 1.5025 108.14 179.71 112.53 1.0782 IC H14A N *C14 H14B 1.0782 112.53 -117.73 109.58 1.0984 IC H14A N *C14 H14C 1.0782 112.53 124.81 112.18 1.0792 IC C13 N C15 H15A 1.5025 108.78 58.26 110.07 1.0842 IC H15A N *C15 H15B 1.0842 110.07 119.38 111.02 1.0824 IC H15A N *C15 H15C 1.0842 110.07 -119.39 110.90 1.0828 IC N C12 C11 O12 1.5261 119.27 61.50 111.44 1.4207 IC O12 C12 *C11 H11A 1.4207 111.44 -127.11 110.31 1.1153 IC O12 C12 *C11 H11B 1.5529 119.27 122.46 108.90 1.0813 IC C12 C11 O12 P 1.5529 111.44 -110.28 123.53 1.5856 IC C11 O12 P O11 1.4207 123.53 -117.07 102.54 1.5781 IC O11 O12 *P O13 1.5781 102.54 -116.75 105.99 1.4757 IC O11 O12 *P O14 1.5781 102.54 117.14 108.09 1.4794 IC O12 P O11 C1 1.5856 102.54 47.49 122.31 1.4299 IC P O11 C1 C2 1.5781 122.31 -121.63 111.37 1.5551 IC C2 O11 *C1 HA 1.5551 111.37 -121.22 112.98 1.1162 IC C2 O11 *C1 HB 1.5529 119.27 122.46 108.90 1.0813 IC O11 C1 C2 O21 1.4299 111.37 167.62 109.06 1.4416 IC O21 C1 *C2 C3 1.4416 109.06 -120.10 112.09 1.5542 IC C3 C1 *C2 HS 1.5542 112.09 -117.49 108.37 1.1164 IC C1 C2 O21 C21 1.5551 109.06 75.28 114.44 1.3230 IC C2 O21 C21 C22 1.4416 114.44 -169.77 110.64 1.5347 IC C22 O21 *C21 O22 1.5347 110.64 178.85 126.03 1.2164 IC O21 C21 C22 C23 1.3230 110.64 8.34 115.21 1.5530 IC C23 C21 *C22 H2R 1.5530 115.21 -122.63 106.55 1.1097 IC C23 C21 *C22 H2S 1.5529 119.27 122.46 108.90 1.0813 IC C1 C2 C3 O31 1.5551 112.09 -164.18 111.18 1.4463 IC O31 C2 *C3 HX 1.4463 111.18 -123.28 107.24 1.1146 IC O31 C2 *C3 HY 1.5529 119.27 122.46 108.90 1.0813 IC C2 C3 O31 C31 1.5542 111.18 -171.35 113.07 1.3278 IC C3 O31 C31 C32 1.4463 113.07 -168.42 109.99 1.5299 IC C32 O31 *C31 O32 1.5299 109.99 176.32 125.54 1.2191 IC O31 C31 C32 C33 1.3278 109.99 -122.12 112.51 1.5448 IC C33 C31 *C32 H2X 1.5448 112.51 -119.13 105.91 1.1108 IC C33 C31 *C32 H2Y 1.5192 121.35 123.34 106.97 1.1128 IC C21 C22 C23 C24 1.5347 115.21 180.00 110.44 1.5096 IC C24 C22 *C23 H3R 1.5396 113.52 -123.43 110.53 1.1101 IC C24 C22 *C23 H3S 1.5192 121.35 123.34 106.97 1.1128 IC C22 C23 C24 C25 1.5530 110.44 180.00 127.08 1.3487 IC C25 C23 *C24 H4R 1.3487 127.08 180.00 114.44 1.1010 IC C23 C24 C25 C26 1.5096 127.08 0.00 127.17 1.5116 !cis db IC C26 C24 *C25 H5R 1.5116 127.17 179.68 118.27 1.1015 IC C24 C25 C26 C27 1.3487 127.17 180.00 111.97 1.5099 IC C27 C25 *C26 H6R 1.5396 113.52 -123.43 110.53 1.1101 IC C27 C25 *C26 H6S 1.5192 121.35 123.34 106.97 1.1128 IC C25 C26 C27 C28 1.5116 111.97 180.00 126.68 1.3492 IC C28 C26 *C27 H7R 1.3492 126.68 178.47 114.82 1.1014 IC C26 C27 C28 C29 1.5099 126.68 0.00 126.94 1.5099 !cis db IC C29 C27 *C28 H8R 1.5099 126.94 -177.42 118.69 1.1018 IC C27 C28 C29 C210 1.3492 126.94 180.00 111.95 1.5084 IC C210 C28 *C29 H9R 1.5396 113.52 -123.43 110.53 1.1101 IC C210 C28 *C29 H9S 1.5192 121.35 123.34 106.97 1.1128 IC C28 C29 C210 C211 1.5099 111.95 180.00 126.47 1.3485 IC C211 C29 *C210 H10R 1.3453 125.97 -176.85 115.39 1.1011 IC C29 C210 C211 C212 1.5084 126.47 0.00 127.07 1.5122 !cis db IC C212 C210 *C211 H11R 1.5097 125.28 178.19 119.65 1.1004 IC C210 C211 C212 C213 1.3485 127.07 180.00 112.04 1.5115 IC C213 C211 *C212 H12R 1.5396 113.52 -123.43 110.53 1.1101 IC C213 C211 *C212 H12S 1.5192 121.35 123.34 106.97 1.1128 IC C211 C212 C213 C214 1.5122 112.04 180.00 126.62 1.3479 IC C214 C212 *C213 H13R 1.3453 125.97 -176.85 115.39 1.1011 IC C212 C213 C214 C215 1.5115 126.62 0.00 127.02 1.5107 !cis db IC C215 C213 *C214 H14R 1.5097 125.28 178.19 119.65 1.1004 IC C213 C214 C215 C216 1.3479 127.02 180.00 112.92 1.5093 IC C216 C214 *C215 H15R 1.5396 113.52 -123.43 110.53 1.1101 IC C216 C214 *C215 H15S 1.5192 121.35 123.34 106.97 1.1128 IC C214 C215 C216 C217 1.5107 112.92 180.00 124.28 1.3467 IC C217 C215 *C216 H16R 1.3453 125.97 -176.85 115.39 1.1011 IC C215 C216 C217 C218 1.5093 124.28 0.00 126.43 1.5125 !cis db IC C218 C216 *C217 H17R 1.5097 125.28 178.19 119.65 1.1004 IC C216 C217 C218 C219 1.3467 126.43 180.00 116.29 1.5121 IC C219 C217 *C218 H18R 1.5396 113.52 -123.43 110.53 1.1101 IC C219 C217 *C218 H18S 1.5192 121.35 123.34 106.97 1.1128 IC C217 C218 C219 C220 1.5125 116.29 180.00 124.57 1.3458 IC C220 C218 *C219 H19R 1.3453 125.97 -176.85 115.39 1.1011 IC C218 C219 C220 C221 1.5121 124.57 0.00 126.91 1.5106 !cis db IC C221 C219 *C220 H20R 1.5097 125.28 178.19 119.65 1.1004 IC C219 C220 C221 C222 1.3458 126.91 0.74 115.89 1.5382 IC C222 C220 *C221 H21R 1.5396 113.52 -123.43 110.53 1.1101 IC C222 C220 *C221 H21S 1.5192 121.35 123.34 106.97 1.1128 IC C220 C221 C222 H22R 1.5106 115.89 -60.86 110.71 1.1115 IC H22R C221 *C222 H22S 1.5396 113.52 -123.43 110.53 1.1101 IC H22R C221 *C222 H22T 1.5192 121.35 123.34 106.97 1.1128 IC C31 C32 C33 C34 1.5405 116.85 180.00 126.13 1.5951 IC C34 C32 *C33 H3X 1.5410 113.36 -119.96 111.74 1.1148 IC C34 C32 *C33 H3Y 1.5192 121.35 123.34 106.97 1.1128 IC C32 C33 C34 C35 1.6060 126.13 180.00 113.36 1.5410 IC C35 C33 *C34 H4X 1.5396 113.52 -123.43 110.53 1.1101 IC C35 C33 *C34 H4Y 1.5192 121.35 123.34 106.97 1.1128 IC C33 C34 C35 C36 1.5951 113.36 180.00 113.52 1.5396 IC C36 C34 *C35 H5X 1.5396 113.52 -123.43 110.53 1.1101 IC C36 C34 *C35 H5Y 1.5192 121.35 123.34 106.97 1.1128 IC C34 C35 C36 C37 1.5410 113.52 180.00 114.47 1.5397 IC C37 C35 *C36 H6X 1.5396 113.52 -123.43 110.53 1.1101 IC C37 C35 *C36 H6Y 1.5192 121.35 123.34 106.97 1.1128 IC C35 C36 C37 C38 1.5396 114.47 180.00 113.41 1.5386 IC C38 C36 *C37 H7X 1.5396 113.52 -123.43 110.53 1.1101 IC C38 C36 *C37 H7Y 1.5192 121.35 123.34 106.97 1.1128 IC C36 C37 C38 C39 1.5397 113.41 180.00 113.71 1.5382 IC C39 C37 *C38 H8X 1.5396 113.52 -123.43 110.53 1.1101 IC C39 C37 *C38 H8Y 1.5192 121.35 123.34 106.97 1.1128 IC C37 C38 C39 C310 1.5386 113.71 180.00 113.75 1.5392 IC C310 C38 *C39 H9X 1.5396 113.52 -123.43 110.53 1.1101 IC C310 C38 *C39 H9Y 1.5192 121.35 123.34 106.97 1.1128 IC C38 C39 C310 C311 1.5382 113.75 180.00 114.19 1.5353 IC C311 C39 *C310 H10X 1.5396 113.52 -123.43 110.53 1.1101 IC C311 C39 *C310 H10Y 1.5192 121.35 123.34 106.97 1.1128 IC C39 C310 C311 C312 1.5392 114.19 180.00 112.28 1.5347 IC C312 C310 *C311 H11X 1.5396 113.52 -123.43 110.53 1.1101 IC C312 C310 *C311 H11Y 1.5192 121.35 123.34 106.97 1.1128 IC C310 C311 C312 C313 1.5353 112.28 180.00 113.98 1.5367 IC C313 C311 *C312 H12X 1.5396 113.52 -123.43 110.53 1.1101 IC C313 C311 *C312 H12Y 1.5192 121.35 123.34 106.97 1.1128 IC C311 C312 C313 C314 1.5347 113.98 180.00 113.72 1.5377 IC C314 C312 *C313 H13X 1.5396 113.52 -123.43 110.53 1.1101 IC C314 C312 *C313 H13Y 1.5192 121.35 123.34 106.97 1.1128 IC C312 C313 C314 C315 1.5367 113.72 180.00 113.85 1.5357 IC C315 C313 *C314 H14X 1.5396 113.52 -123.43 110.53 1.1101 IC C315 C313 *C314 H14Y 1.5192 121.35 123.34 106.97 1.1128 IC C313 C314 C315 C316 1.5377 113.85 180.00 111.81 1.5374 IC C316 C314 *C315 H15X 1.5396 113.52 -123.43 110.53 1.1101 IC C316 C314 *C315 H15Y 1.5192 121.35 123.34 106.97 1.1128 IC C314 C315 C316 C317 1.5357 111.81 180.00 114.29 1.5985 IC C317 C315 *C316 H16X 1.5396 113.52 -123.43 110.53 1.1101 IC C317 C315 *C316 H16Y 1.5192 121.35 123.34 106.97 1.1128 IC C315 C316 C317 C318 1.5374 114.29 180.00 130.92 1.5745 IC C318 C316 *C317 H17X 1.5396 113.52 -123.43 110.53 1.1101 IC C318 C316 *C317 H17Y 1.5192 121.35 123.34 106.97 1.1128 IC C316 C317 C318 H18X 1.5985 130.92 180.00 110.90 1.1113 IC H18X C317 *C318 H18Y 1.5396 113.52 -123.43 110.53 1.1101 IC H18X C317 *C318 H18Z 1.5192 121.35 123.34 106.97 1.1128 RESI SOPC 0.00 ! 3-stearoyl-2-oleoyl-D-glycero-1-phosphatidylcholine ! ! Stearoyl - CH2 ! | ! Oleoyl - CH ! | (-) (+) ! CH2 - PO4 - CH2 - CH2 - N-(CH3)3 ! ! Polar Head and glycerol backbone ! GROUP ! H15B ATOM N NTL -0.60 ! | ATOM C12 CTL2 -0.10 ! H15A-C15-H15C ATOM H12A HL 0.25 ! | ATOM H12B HL 0.25 ! H13B | H14A ATOM C13 CTL5 -0.35 ! | | | ATOM H13A HL 0.25 ! H13A-C13----N----C14-H14B (+) ATOM H13B HL 0.25 ! | | | ATOM H13C HL 0.25 ! H13C | H14C ATOM C14 CTL5 -0.35 ! | ATOM H14A HL 0.25 ! | ATOM H14B HL 0.25 ! | alpha6 ATOM H14C HL 0.25 ! | ATOM C15 CTL5 -0.35 ! | ATOM H15A HL 0.25 ! H12A--C12---H12B ATOM H15B HL 0.25 ! | ATOM H15C HL 0.25 ! | 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 O12 OSLP -0.57 ! / \ alpha2 ATOM O11 OSLP -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 0.17 ! HS---C2-------------- ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 | ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S | ATOM H2S HAL2 0.09 ! | | GROUP ! | beta4 | ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! | HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! | O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! | C31 ATOM C32 CTL2 -0.22 ! | | 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 CTL2 -0.18 ! | ATOM H16X HAL2 0.09 ! H16X---C316--H16Y ATOM H16Y HAL2 0.09 ! | GROUP ! | ATOM C317 CTL2 -0.18 ! | ATOM H17X HAL2 0.09 ! H17X---C317--H17Y ATOM H17Y HAL2 0.09 ! | GROUP ! | ATOM C318 CTL3 -0.27 ! | ATOM H18X HAL3 0.09 ! H18X---C318--H18Y ATOM H18Y HAL3 0.09 ! | ATOM H18Z HAL3 0.09 ! H18Z ! Polar Head BOND N C13 N C14 N C15 BOND C13 H13A C13 H13B C13 H13C BOND C14 H14A C14 H14B C14 H14C BOND C15 H15A C15 H15B C15 H15C BOND N C12 BOND C12 H12A C12 H12B C12 C11 BOND C11 H11A C11 H11B C11 O12 O11 C1 BOND O12 P P O11 P O13 P O14 ! 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 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 C317 BOND C317 H17X C317 H17Y C317 C318 BOND C318 H18X C318 H18Y C318 H18Z IMPR C21 O21 C22 O22 C31 O31 C32 O32 !IC table from IC generate, geometry is guessed IC C13 N C12 C11 1.5025 109.38 -75.54 119.27 1.5529 IC C13 C12 *N C14 1.5025 109.38 118.57 109.88 1.5014 IC C13 C12 *N C15 1.5025 109.38 -120.06 111.03 1.4969 IC C11 N *C12 H12A 1.5529 119.27 -122.46 108.90 1.0813 IC C11 N *C12 H12B 1.5529 119.27 122.46 108.90 1.0813 IC C14 N C13 H13A 1.5014 108.14 54.63 112.42 1.0793 IC H13A N *C13 H13B 1.0793 112.42 124.95 112.66 1.0787 IC H13A N *C13 H13C 1.0793 112.42 -117.33 109.87 1.0973 IC C13 N C14 H14A 1.5025 108.14 179.71 112.53 1.0782 IC H14A N *C14 H14B 1.0782 112.53 -117.73 109.58 1.0984 IC H14A N *C14 H14C 1.0782 112.53 124.81 112.18 1.0792 IC C13 N C15 H15A 1.5025 108.78 58.26 110.07 1.0842 IC H15A N *C15 H15B 1.0842 110.07 119.38 111.02 1.0824 IC H15A N *C15 H15C 1.0842 110.07 -119.39 110.90 1.0828 IC N C12 C11 O12 1.5261 119.27 61.50 111.44 1.4207 IC O12 C12 *C11 H11A 1.4207 111.44 -127.11 110.31 1.1153 IC O12 C12 *C11 H11B 1.5529 119.27 122.46 108.90 1.0813 IC C12 C11 O12 P 1.5529 111.44 -110.28 123.53 1.5856 IC C11 O12 P O11 1.4207 123.53 -117.07 102.54 1.5781 IC O11 O12 *P O13 1.5781 102.54 -116.75 105.99 1.4757 IC O11 O12 *P O14 1.5781 102.54 117.14 108.09 1.4794 IC O12 P O11 C1 1.5856 102.54 47.49 122.31 1.4299 IC P O11 C1 C2 1.5781 122.31 -121.63 111.37 1.5551 IC C2 O11 *C1 HA 1.5551 111.37 -121.22 112.98 1.1162 IC C2 O11 *C1 HB 1.5529 119.27 122.46 108.90 1.0813 IC O11 C1 C2 O21 1.4299 111.37 167.62 109.06 1.4416 IC O21 C1 *C2 C3 1.4416 109.06 -120.10 112.09 1.5542 IC C3 C1 *C2 HS 1.5542 112.09 -117.49 108.37 1.1164 IC C1 C2 O21 C21 1.5551 109.06 75.28 114.44 1.3230 IC C2 O21 C21 C22 1.4416 114.44 -169.77 110.64 1.5347 IC C22 O21 *C21 O22 1.5347 110.64 178.85 126.03 1.2164 IC O21 C21 C22 C23 1.3230 110.64 8.34 115.21 1.5530 IC C23 C21 *C22 H2R 1.5530 115.21 -122.63 106.55 1.1097 IC C23 C21 *C22 H2S 1.5529 119.27 122.46 108.90 1.0813 IC C1 C2 C3 O31 1.5551 112.09 -164.18 111.18 1.4463 IC O31 C2 *C3 HX 1.4463 111.18 -123.28 107.24 1.1146 IC O31 C2 *C3 HY 1.5529 119.27 122.46 108.90 1.0813 IC C2 C3 O31 C31 1.5542 111.18 -171.35 113.07 1.3278 IC C3 O31 C31 C32 1.4463 113.07 -168.42 109.99 1.5299 IC C32 O31 *C31 O32 1.5299 109.99 176.32 125.54 1.2191 IC O31 C31 C32 C33 1.3278 109.99 -122.12 112.51 1.5448 IC C33 C31 *C32 H2X 1.5448 112.51 -119.13 105.91 1.1108 IC C33 C31 *C32 H2Y 1.5192 121.35 123.34 106.97 1.1128 IC C21 C22 C23 C24 1.5285 113.04 -70.28 113.21 1.5360 IC C24 C22 *C23 H3R 1.5360 113.21 -119.83 108.42 1.1148 IC C24 C22 *C23 H3S 1.5396 113.52 -123.43 110.53 1.1101 IC C22 C23 C24 C25 1.5450 113.21 -172.34 113.68 1.5399 IC C25 C23 *C24 H4R 1.5399 113.68 120.91 108.91 1.1136 IC C25 C23 *C24 H4S 1.5396 113.52 -123.43 110.53 1.1101 IC C23 C24 C25 C26 1.5360 113.68 -56.95 113.57 1.5353 IC C26 C24 *C25 H5R 1.5353 113.57 121.41 108.70 1.1129 IC C26 C24 *C25 H5S 1.5396 113.52 -123.43 110.53 1.1101 IC C24 C25 C26 C27 1.5399 113.57 -173.39 113.79 1.5375 IC C27 C25 *C26 H6R 1.5375 113.79 122.09 109.21 1.1127 IC C27 C25 *C26 H6S 1.5396 113.52 -123.43 110.53 1.1101 IC C25 C26 C27 C28 1.5353 113.79 177.45 113.35 1.5458 IC C28 C26 *C27 H7R 1.5458 113.35 119.87 108.07 1.1139 IC C28 C26 *C27 H7S 1.5396 113.52 -123.43 110.53 1.1101 IC C26 C27 C28 C29 1.5375 113.35 67.78 114.46 1.5115 IC C29 C27 *C28 H8R 1.5115 114.46 121.34 107.89 1.1131 IC C29 C27 *C28 H8S 1.5396 113.52 -123.43 110.53 1.1101 IC C27 C28 C29 C210 1.5458 114.46 180.00 126.91 1.3502 IC C210 C28 *C29 H91 1.3502 126.91 -178.81 114.69 1.1010 IC C28 C29 C210 C211 1.5115 126.91 0.00 126.69 1.5092 !cis db IC C211 C29 *C210 H101 1.5099 126.94 -177.42 118.69 1.1018 IC C29 C210 C211 C212 1.3502 126.69 180.00 111.86 1.5417 IC C212 C210 *C211 H11R 1.5396 113.52 -123.43 110.53 1.1101 IC C212 C210 *C211 H11S 1.5097 125.28 121.00 119.65 1.1004 IC C210 C211 C212 C213 1.5092 111.86 180.00 113.99 1.5334 IC C213 C211 *C212 H12R 1.5396 113.52 -123.43 110.53 1.1101 IC C213 C211 *C212 H12S 1.5097 125.28 121.00 119.65 1.1004 IC C211 C212 C213 C214 1.5417 113.99 180.00 111.46 1.5365 IC C214 C212 *C213 H13R 1.5396 113.52 -123.43 110.53 1.1101 IC C214 C212 *C213 H13S 1.5097 125.28 121.00 119.65 1.1004 IC C212 C213 C214 C215 1.5334 111.46 180.00 114.22 1.5376 IC C215 C213 *C214 H14R 1.5396 113.52 -123.43 110.53 1.1101 IC C215 C213 *C214 H14S 1.5097 125.28 121.00 119.65 1.1004 IC C213 C214 C215 C216 1.5365 114.22 180.00 114.97 1.5385 IC C216 C214 *C215 H15R 1.5396 113.52 -123.43 110.53 1.1101 IC C216 C214 *C215 H15S 1.5097 125.28 121.00 119.65 1.1004 IC C214 C215 C216 C217 1.5376 114.97 180.00 113.95 1.5347 IC C217 C215 *C216 H16R 1.5396 113.52 -123.43 110.53 1.1101 IC C217 C215 *C216 H16S 1.5097 125.28 121.00 119.65 1.1004 IC C215 C216 C217 C218 1.5385 113.95 180.00 113.05 1.5311 IC C218 C216 *C217 H17R 1.5396 113.52 -123.43 110.53 1.1101 IC C218 C216 *C217 H17S 1.5097 125.28 121.00 119.65 1.1004 IC C216 C217 C218 H18R 1.5347 113.05 180.00 110.58 1.1110 IC H18R C217 *C218 H18S 1.5396 113.52 -123.43 110.53 1.1101 IC H18R C217 *C218 H18T 1.5097 125.28 121.00 119.65 1.1004 IC C31 C32 C33 C34 1.5405 116.85 180.00 126.13 1.5951 IC C34 C32 *C33 H3X 1.5410 113.36 -119.96 111.74 1.1148 IC C34 C32 *C33 H3Y 1.5192 121.35 121.00 106.97 1.1128 IC C32 C33 C34 C35 1.6060 126.13 180.00 113.36 1.5410 IC C35 C33 *C34 H4X 1.5396 113.52 -123.43 110.53 1.1101 IC C35 C33 *C34 H4Y 1.5192 121.35 121.00 106.97 1.1128 IC C33 C34 C35 C36 1.5951 113.36 180.00 113.52 1.5396 IC C36 C34 *C35 H5X 1.5396 113.52 -123.43 110.53 1.1101 IC C36 C34 *C35 H5Y 1.5192 121.35 123.34 106.97 1.1128 IC C34 C35 C36 C37 1.5410 113.52 180.00 114.47 1.5397 IC C37 C35 *C36 H6X 1.5396 113.52 -123.43 110.53 1.1101 IC C37 C35 *C36 H6Y 1.5192 121.35 123.34 106.97 1.1128 IC C35 C36 C37 C38 1.5396 114.47 180.00 113.41 1.5386 IC C38 C36 *C37 H7X 1.5396 113.52 -123.43 110.53 1.1101 IC C38 C36 *C37 H7Y 1.5192 121.35 123.34 106.97 1.1128 IC C36 C37 C38 C39 1.5397 113.41 180.00 113.71 1.5382 IC C39 C37 *C38 H8X 1.5396 113.52 -123.43 110.53 1.1101 IC C39 C37 *C38 H8Y 1.5192 121.35 123.34 106.97 1.1128 IC C37 C38 C39 C310 1.5386 113.71 180.00 113.75 1.5392 IC C310 C38 *C39 H9X 1.5396 113.52 -123.43 110.53 1.1101 IC C310 C38 *C39 H9Y 1.5192 121.35 123.34 106.97 1.1128 IC C38 C39 C310 C311 1.5382 113.75 180.00 114.19 1.5353 IC C311 C39 *C310 H10X 1.5396 113.52 -123.43 110.53 1.1101 IC C311 C39 *C310 H10Y 1.5192 121.35 123.34 106.97 1.1128 IC C39 C310 C311 C312 1.5392 114.19 180.00 112.28 1.5347 IC C312 C310 *C311 H11X 1.5396 113.52 -123.43 110.53 1.1101 IC C312 C310 *C311 H11Y 1.5192 121.35 123.34 106.97 1.1128 IC C310 C311 C312 C313 1.5353 112.28 180.00 113.98 1.5367 IC C313 C311 *C312 H12X 1.5396 113.52 -123.43 110.53 1.1101 IC C313 C311 *C312 H12Y 1.5192 121.35 123.34 106.97 1.1128 IC C311 C312 C313 C314 1.5347 113.98 180.00 113.72 1.5377 IC C314 C312 *C313 H13X 1.5396 113.52 -123.43 110.53 1.1101 IC C314 C312 *C313 H13Y 1.5192 121.35 123.34 106.97 1.1128 IC C312 C313 C314 C315 1.5367 113.72 180.00 113.85 1.5357 IC C315 C313 *C314 H14X 1.5396 113.52 -123.43 110.53 1.1101 IC C315 C313 *C314 H14Y 1.5192 121.35 123.34 106.97 1.1128 IC C313 C314 C315 C316 1.5377 113.85 180.00 111.81 1.5374 IC C316 C314 *C315 H15X 1.5396 113.52 -123.43 110.53 1.1101 IC C316 C314 *C315 H15Y 1.5192 121.35 123.34 106.97 1.1128 IC C314 C315 C316 C317 1.5357 111.81 180.00 114.29 1.5985 IC C317 C315 *C316 H16X 1.5396 113.52 -123.43 110.53 1.1101 IC C317 C315 *C316 H16Y 1.5192 121.35 123.34 106.97 1.1128 IC C315 C316 C317 C318 1.5374 114.29 180.00 130.92 1.5745 IC C318 C316 *C317 H17X 1.5396 113.52 -123.43 110.53 1.1101 IC C318 C316 *C317 H17Y 1.5192 121.35 123.34 106.97 1.1128 IC C316 C317 C318 H18X 1.5985 130.92 180.00 110.90 1.1113 IC H18X C317 *C318 H18Y 1.5396 113.52 -123.43 110.53 1.1101 IC H18X C317 *C318 H18Z 1.5192 121.35 123.34 106.97 1.1128 RESI DAPC 0.00 ! 2,3-diarachidonyl-D-glycero-1-phosphatidylcholine (20:4 20:4 PC) ! ! R1 - CH2 ! | ! R2 - CH ! | (-) (+) ! CH2 - PO4 - CH2 - CH2 - N-(CH3)3 ! ! Polar Head and glycerol backbone ! GROUP ! H15B ATOM N NTL -0.60 ! | ATOM C12 CTL2 -0.10 ! H15A-C15-H15C ATOM H12A HL 0.25 ! | ATOM H12B HL 0.25 ! H13B | H14A ATOM C13 CTL5 -0.35 ! | | | ATOM H13A HL 0.25 ! H13A-C13----N----C14-H14B (+) ATOM H13B HL 0.25 ! | | | ATOM H13C HL 0.25 ! H13C | H14C ATOM C14 CTL5 -0.35 ! | ATOM H14A HL 0.25 ! | ATOM H14B HL 0.25 ! | alpha6 ATOM H14C HL 0.25 ! | ATOM C15 CTL5 -0.35 ! | ATOM H15A HL 0.25 ! H12A--C12---H12B ATOM H15B HL 0.25 ! | ATOM H15C HL 0.25 ! | 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 O12 OSLP -0.57 ! / \ alpha2 ATOM O11 OSLP -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 0.17 ! HS---C2-------------- ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.49 ! O22 O21 theta3 ATOM C21 CL 0.90 ! \\ / beta2 | ATOM O22 OBL -0.63 ! C21 | ATOM C22 CTL2 -0.22 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S | ATOM H2S HAL2 0.09 ! | | GROUP ! | beta4 | ATOM C3 CTL2 0.08 ! | | ATOM HX HAL2 0.09 ! | HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.49 ! | O32 O31 ATOM C31 CL 0.90 ! | \\ / gamma2 ATOM O32 OBL -0.63 ! | C31 ATOM C32 CTL2 -0.22 ! | | 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 CEL1 -0.15 ! | ! ATOM H5R HEL1 0.15 ! H5R---C25 ! GROUP ! || ! ATOM C26 CEL1 -0.15 ! || ! ATOM H6R HEL1 0.15 ! H6R---C26 ! GROUP ! | ! ATOM C27 CTL2 -0.18 ! | ! ATOM H7R HAL2 0.09 ! H7R---C27--H7S ! ATOM H7S HAL2 0.09 ! | ! GROUP ! | ! ATOM C28 CEL1 -0.15 ! | ! ATOM H8R HEL1 0.15 ! H8R---C28 ! GROUP ! || ! ATOM C29 CEL1 -0.15 ! || ! ATOM H9R HEL1 0.15 ! H9R---C29 ! GROUP ! | ! ATOM C210 CTL2 -0.18 ! | ! ATOM H10R HAL2 0.09 ! | ! ATOM H10S HAL2 0.09 ! H10R---C210--H10S ! GROUP ! | ! ATOM C211 CEL1 -0.15 ! | ! ATOM H11R HEL1 0.15 ! H11R---C211 ! GROUP ! || ! ATOM C212 CEL1 -0.15 ! || ! ATOM H12R HEL1 0.15 ! H12R---C212 ! GROUP ! | ! ATOM C213 CTL2 -0.18 ! | ! ATOM H13R HAL2 0.09 ! H13R---C213---H13S ! ATOM H13S HAL2 0.09 ! | ! GROUP ! | ! ATOM C214 CEL1 -0.15 ! | ! ATOM H14R HEL1 0.15 ! H14R---C214 ! GROUP ! || ! ATOM C215 CEL1 -0.15 ! || ! ATOM H15R HEL1 0.15 ! H15R---C215 ! 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 CTL2 -0.18 ! | ! ATOM H18R HAL2 0.09 ! H18R---C218--H18S ! ATOM H18S HAL2 0.09 ! | ! GROUP ! | ! ATOM C219 CTL2 -0.18 ! | ! ATOM H19R HAL2 0.09 ! H19R---C219--H19S ! ATOM H19S HAL2 0.09 ! | ! GROUP ! | ! ATOM C220 CTL3 -0.27 ! | ! ATOM H20R HAL3 0.09 ! H20R---C220--H20S ! ATOM H20S HAL3 0.09 ! | ! ATOM H20T HAL3 0.09 ! H20T ! 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 CEL1 -0.15 ! | ATOM H5X HEL1 0.15 ! H5X---C35 GROUP ! || ATOM C36 CEL1 -0.15 ! || ATOM H6X HEL1 0.15 ! H6X---C36 GROUP ! | ATOM C37 CTL2 -0.18 ! | ATOM H7X HAL2 0.09 ! H7X---C37---H7Y ATOM H7Y HAL2 0.09 ! | GROUP ! | ATOM C38 CEL1 -0.15 ! | ATOM H8X HEL1 0.15 ! H8X---C38 GROUP ! || ATOM C39 CEL1 -0.15 ! || ATOM H9X HEL1 0.15 ! H9X---C39 GROUP ! | ATOM C310 CTL2 -0.18 ! | ATOM H10X HAL2 0.09 ! | ATOM H10Y HAL2 0.09 ! H10X---C310--H10Y GROUP ! | ATOM C311 CEL1 -0.15 ! | ATOM H11X HEL1 0.15 ! H11X---C311 GROUP ! || ATOM C312 CEL1 -0.15 ! || ATOM H12X HEL1 0.15 ! H12X---C312 GROUP ! | ATOM C313 CTL2 -0.18 ! | ATOM H13X HAL2 0.09 ! H13X---C313---H13Y ATOM H13Y HAL2 0.09 ! | GROUP ! | ATOM C314 CEL1 -0.15 ! | ATOM H14X HEL1 0.15 ! H14X---C314 GROUP ! || ATOM C315 CEL1 -0.15 ! || ATOM H15X HEL1 0.15 ! H15X---C315 GROUP ! | ATOM C316 CTL2 -0.18 ! | ATOM H16X HAL2 0.09 ! H16X---C316---H16Y ATOM H16Y HAL2 0.09 ! | GROUP ! | ATOM C317 CTL2 -0.18 ! | ATOM H17X HAL2 0.09 ! H17X---C317--H17Y ATOM H17Y HAL2 0.09 ! | GROUP ! | ATOM C318 CTL2 -0.18 ! | ATOM H18X HAL2 0.09 ! H18X---C318--H18Y ATOM H18Y HAL2 0.09 ! | GROUP ! | ATOM C319 CTL2 -0.18 ! | ATOM H19X HAL2 0.09 ! H19X---C319--H19Y ATOM H19Y HAL2 0.09 ! | GROUP ! | ATOM C320 CTL3 -0.27 ! | ATOM H20X HAL3 0.09 ! H20X---C320--H20Y ATOM H20Y HAL3 0.09 ! | ATOM H20Z HAL3 0.09 ! H20Z ! Polar Head BOND N C13 N C14 N C15 BOND C13 H13A C13 H13B C13 H13C BOND C14 H14A C14 H14B C14 H14C BOND C15 H15A C15 H15B C15 H15C BOND N C12 BOND C12 H12A C12 H12B C12 C11 BOND C11 H11A C11 H11B C11 O12 O11 C1 BOND O12 P P O11 P O13 P O14 ! 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 C21 O21 C21 C22 DOUBLE C21 O22 BOND C22 C23 C22 H2R C22 H2S BOND C23 C24 C23 H3R C23 H3S BOND C24 C25 C24 H4R C24 H4S DOUBLE C25 C26 BOND C25 H5R BOND C26 C27 C26 H6R BOND C27 C28 C27 H7R C27 H7S DOUBLE C28 C29 BOND C28 H8R BOND C29 C210 C29 H9R BOND C210 C211 C210 H10R C210 H10S DOUBLE C211 C212 BOND C211 H11R BOND C212 C213 C212 H12R BOND C213 C214 C213 H13R C213 H13S DOUBLE C214 C215 BOND C214 H14R BOND C215 C216 C215 H15R BOND C216 C217 C216 H16R C216 H16S BOND C217 C218 C217 H17R C217 H17S BOND C218 C219 C218 H18R C218 H18S BOND C219 C220 C219 H19R C219 H19S BOND C220 H20T C220 H20R C220 H20S ! Chain From C3 BOND C31 O31 C31 C32 DOUBLE C31 O32 BOND C32 C33 C32 H2X C32 H2Y BOND C33 C34 C33 H3X C33 H3Y BOND C34 C35 C34 H4X C34 H4Y DOUBLE C35 C36 BOND C35 H5X BOND C36 C37 C36 H6X BOND C37 C38 C37 H7X C37 H7Y DOUBLE C38 C39 BOND C38 H8X BOND C39 C310 C39 H9X BOND C310 C311 C310 H10X C310 H10Y DOUBLE C311 C312 BOND C311 H11X BOND C312 C313 C312 H12X BOND C313 C314 C313 H13X C313 H13Y DOUBLE C314 C315 BOND C314 H14X BOND C315 C316 C315 H15X BOND C316 C317 C316 H16X C316 H16Y BOND C317 C318 C317 H17X C317 H17Y BOND C318 C319 C318 H18X C318 H18Y BOND C319 C320 C319 H19X C319 H19Y BOND C320 H20Z C320 H20X C320 H20Y IMPR C21 O21 C22 O22 C31 O31 C32 O32 !IC table from IC generate, geometry is guessed IC C13 N C12 C11 1.5005 109.34 -51.82 118.22 1.5547 IC C13 C12 *N C14 1.5005 109.34 -118.51 109.64 1.4974 IC C13 C12 *N C15 1.5005 109.34 119.15 110.24 1.4962 IC C11 N *C12 H12A 1.5547 118.22 -125.67 110.33 1.0793 IC H12A N *C12 H12B 1.0793 110.33 -115.76 109.23 1.0957 IC C14 N C13 H13A 1.4974 108.23 61.00 111.38 1.0960 IC H13A N *C13 H13B 1.0960 111.38 -124.27 114.13 1.0734 IC H13A N *C13 H13C 1.0960 111.38 111.83 109.59 1.0927 IC C13 N C14 H14A 1.5005 108.23 -179.66 111.63 1.0810 IC H14A N *C14 H14B 1.0810 111.63 -121.80 110.90 1.0819 IC H14A N *C14 H14C 1.0810 111.63 119.75 109.60 1.0881 IC C13 N C15 H15A 1.5005 108.46 -179.84 111.45 1.0808 IC H15A N *C15 H15B 1.0808 111.45 -119.41 109.20 1.0866 IC H15A N *C15 H15C 1.0808 111.45 121.80 110.97 1.0815 IC N C12 C11 O12 1.5273 118.22 69.62 111.90 1.4262 IC O12 C12 *C11 H11A 1.4262 111.90 -121.72 110.21 1.1107 IC H11A C12 *C11 H11B 1.1107 110.21 -116.97 108.97 1.1164 IC C12 C11 O12 P 1.5547 111.90 56.58 119.25 1.5954 IC C11 O12 P O11 1.4262 119.25 125.38 103.46 1.5769 IC O11 O12 *P O13 1.5769 103.46 -117.59 108.11 1.4797 IC O11 O12 *P O14 1.5769 103.46 116.77 106.20 1.4775 IC O12 P O11 C1 1.5954 103.46 33.43 121.47 1.4291 IC P O11 C1 C2 1.5769 121.47 146.27 110.07 1.5526 IC C2 O11 *C1 HA 1.5526 110.07 -121.29 113.08 1.1166 IC HA O11 *C1 HB 1.1166 113.08 -120.24 108.73 1.1132 IC O11 C1 C2 C3 1.4291 110.07 37.91 111.11 1.5544 IC C3 C1 *C2 O21 1.5544 111.11 119.78 110.70 1.4395 IC C3 C1 *C2 HS 1.5544 111.11 -117.46 108.81 1.1157 IC C1 C2 O21 C21 1.5526 110.70 72.82 115.87 1.3174 IC C2 O21 C21 C22 1.4395 115.87 179.18 109.41 1.5329 IC C22 O21 *C21 O22 1.5329 109.41 -178.52 126.45 1.2180 IC O21 C21 C22 C23 1.3174 109.41 180.00 113.78 1.5483 IC C23 C21 *C22 H2R 1.5483 113.78 -121.17 107.02 1.1096 IC C23 C21 *C22 H2S 1.5483 113.78 122.25 107.54 1.1088 IC C1 C2 C3 O31 1.5526 111.11 179.84 110.78 1.4471 IC O31 C2 *C3 HX 1.4471 110.78 -122.23 106.07 1.1170 IC HX C2 *C3 HY 1.1170 106.07 -116.50 109.11 1.1127 IC C2 C3 O31 C31 1.5544 110.78 -158.57 113.91 1.3265 IC C3 O31 C31 C32 1.4471 113.91 178.20 108.97 1.5287 IC C32 O31 *C31 O32 1.5287 108.97 178.94 125.84 1.2167 IC O31 C31 C32 C33 1.3265 108.97 180.00 111.97 1.5453 IC C33 C31 *C32 H2X 1.5453 111.97 -120.94 107.50 1.1090 IC C33 C31 *C32 H2Y 1.5453 111.97 121.71 108.29 1.1085 IC C21 C22 C23 C24 1.5329 113.78 180.00 112.27 1.5435 IC C24 C22 *C23 H3R 1.5435 112.27 -122.24 109.63 1.1133 IC C24 C22 *C23 H3S 1.5435 112.27 120.06 108.89 1.1154 IC C22 C23 C24 C25 1.5483 112.27 180.00 115.67 1.5107 IC C25 C23 *C24 H4R 1.5107 115.67 -121.06 107.11 1.1144 IC C25 C23 *C24 H4S 1.5107 115.67 124.06 108.43 1.1128 IC C23 C24 C25 C26 1.5435 115.67 180.00 125.97 1.3453 IC C26 C24 *C25 H5R 1.3453 125.97 -176.85 115.39 1.1011 IC C24 C25 C26 C27 1.5107 125.97 0.00 125.28 1.5097 !cis db IC C27 C25 *C26 H6R 1.5097 125.28 178.19 119.65 1.1004 IC C25 C26 C27 C28 1.3453 125.28 180.00 121.35 1.5192 IC C28 C26 *C27 H7R 1.5192 121.35 -124.15 108.68 1.1135 IC C28 C26 *C27 H7S 1.5192 121.35 123.34 106.97 1.1121 IC C26 C27 C28 C29 1.5097 121.35 180.00 132.80 1.3549 IC C29 C27 *C28 H8R 1.3549 132.80 -178.43 111.35 1.1010 IC C27 C28 C29 C210 1.5192 132.80 0.00 130.38 1.5115 !cis db IC C210 C28 *C29 H9R 1.5115 130.38 178.53 117.07 1.1014 IC C28 C29 C210 C211 1.3549 130.38 180.00 111.80 1.5083 IC C211 C29 *C210 H10R 1.5192 121.35 -124.15 108.68 1.1135 IC C211 C29 *C210 H10S 1.5192 121.35 123.34 106.97 1.1128 IC C29 C210 C211 C212 1.5115 111.80 180.00 124.32 1.3436 IC C212 C210 *C211 H11R 1.3453 125.97 -176.85 115.39 1.1011 IC C210 C211 C212 C213 1.5083 124.32 0.00 125.45 1.5067 !cis db IC C213 C211 *C212 H12R 1.5097 125.28 178.19 119.65 1.1004 IC C211 C212 C213 C214 1.3436 125.45 180.00 111.57 1.5090 IC C214 C212 *C213 H13R 1.5192 121.35 -124.15 108.68 1.1135 IC C214 C212 *C213 H13S 1.5192 121.35 123.34 106.97 1.1128 IC C212 C213 C214 C215 1.5067 111.57 180.00 126.10 1.3471 IC C215 C213 *C214 H14R 1.3453 125.97 -176.85 115.39 1.1011 IC C213 C214 C215 C216 1.5090 126.10 0.00 125.86 1.5091 !cis db IC C216 C214 *C215 H15R 1.5097 125.28 178.19 119.65 1.1004 IC C214 C215 C216 C217 1.3471 125.86 180.00 113.25 1.5428 IC C217 C215 *C216 H16R 1.5192 121.35 -124.15 108.68 1.1135 IC C217 C215 *C216 H16S 1.5192 121.35 123.34 106.97 1.1128 IC C215 C216 C217 C218 1.5091 113.25 180.00 115.19 1.5395 IC C218 C216 *C217 H17R 1.5192 121.35 -124.15 108.68 1.1135 IC C218 C216 *C217 H17S 1.5192 121.35 123.34 106.97 1.1128 IC C216 C217 C218 C219 1.5428 115.19 180.00 113.95 1.5345 IC C219 C217 *C218 H18R 1.5192 121.35 -124.15 108.68 1.1135 IC C219 C217 *C218 H18S 1.5192 121.35 123.34 106.97 1.1128 IC C217 C218 C219 C220 1.5395 113.95 180.00 112.95 1.5309 IC C220 C218 *C219 H19R 1.5192 121.35 -124.15 108.68 1.1135 IC C220 C218 *C219 H19S 1.5192 121.35 123.34 106.97 1.1128 IC C218 C219 C220 H20T 1.5345 112.95 180.00 110.39 1.1115 IC H20T C219 *C220 H20R 1.5192 121.35 -124.15 108.68 1.1135 IC H20T C219 *C220 H20S 1.5192 121.35 123.34 106.97 1.1128 IC C31 C32 C33 C34 1.5287 111.97 180.00 112.58 1.5385 IC C34 C32 *C33 H3X 1.5385 112.58 -122.10 109.10 1.1140 IC C34 C32 *C33 H3Y 1.5385 112.58 121.05 109.26 1.1142 IC C32 C33 C34 C35 1.5453 112.58 180.00 110.80 1.5074 IC C35 C33 *C34 H4X 1.5074 110.80 -121.89 108.15 1.1141 IC C35 C33 *C34 H4Y 1.5074 110.80 121.81 109.29 1.1125 IC C33 C34 C35 C36 1.5385 110.80 180.00 124.10 1.3433 IC C36 C34 *C35 H5X 1.3433 124.10 174.75 116.37 1.1008 IC C34 C35 C36 C37 1.5074 124.10 0.00 125.00 1.5143 !cis db IC C37 C35 *C36 H6X 1.5143 125.00 -174.44 119.05 1.1017 IC C35 C36 C37 C38 1.3433 125.00 180.00 117.59 1.5177 IC C38 C36 *C37 H7X 1.5177 117.59 -122.41 107.65 1.1123 IC C38 C36 *C37 H7Y 1.5177 117.59 123.72 109.79 1.1133 IC C36 C37 C38 C39 1.5143 117.59 180.00 126.89 1.3482 IC C39 C37 *C38 H8X 1.3482 126.89 179.60 114.90 1.1010 IC C37 C38 C39 C310 1.5177 126.89 0.00 126.25 1.5108 !cis db IC C310 C38 *C39 H9X 1.5108 126.25 -179.63 118.76 1.1018 IC C38 C39 C310 C311 1.3482 126.25 180.00 114.73 1.5131 IC C311 C39 *C310 H10X 1.5177 117.59 -122.41 107.65 1.1123 IC C311 C39 *C310 H10Y 1.5177 117.59 123.72 109.79 1.1133 IC C39 C310 C311 C312 1.5108 114.73 180.00 127.49 1.3509 IC C312 C310 *C311 H11X 1.3482 126.89 179.60 114.90 1.1010 IC C310 C311 C312 C313 1.5131 127.49 0.00 126.92 1.5159 !cis db IC C313 C311 *C312 H12X 1.5108 126.25 -179.63 118.76 1.1018 IC C311 C312 C313 C314 1.3509 126.92 180.00 118.29 1.5170 IC C314 C312 *C313 H13X 1.5177 117.59 -122.41 107.65 1.1123 IC C314 C312 *C313 H13Y 1.5177 117.59 123.72 109.79 1.1133 IC C312 C313 C314 C315 1.5159 118.29 180.00 127.41 1.3481 IC C315 C313 *C314 H14X 1.3509 126.92 180.00 118.29 1.5170 IC C313 C314 C315 C316 1.5170 127.41 0.00 125.25 1.5075 !cis db IC C316 C314 *C315 H15X 1.5108 126.25 -179.63 118.76 1.1018 IC C314 C315 C316 C317 1.3481 125.25 180.00 113.42 1.5450 IC C317 C315 *C316 H16X 1.5177 117.59 -122.41 107.65 1.1123 IC C317 C315 *C316 H16Y 1.5177 117.59 123.72 109.79 1.1133 IC C315 C316 C317 C318 1.5075 113.42 180.00 116.08 1.5437 IC C318 C316 *C317 H17X 1.5177 117.59 -122.41 107.65 1.1123 IC C318 C316 *C317 H17Y 1.5177 117.59 123.72 109.79 1.1133 IC C316 C317 C318 C319 1.5450 116.08 180.00 116.10 1.6007 IC C319 C317 *C318 H18X 1.5177 117.59 -122.41 107.65 1.1123 IC C319 C317 *C318 H18Y 1.5177 117.59 123.72 109.79 1.1133 IC C317 C318 C319 C320 1.5437 116.10 180.00 132.00 1.5738 IC C320 C318 *C319 H19X 1.5177 117.59 -122.41 107.65 1.1123 IC C320 C318 *C319 H19Y 1.5177 117.59 123.72 109.79 1.1133 IC C318 C319 C320 H20Z 1.6007 132.00 -119.54 110.70 1.1112 IC H20Z C319 *C320 H20X 1.5177 117.59 -122.41 107.65 1.1123 IC H20Z C319 *C320 H20Y 1.5177 117.59 123.72 109.79 1.1133 END