* Toppar stream file for Branched and Cyclic Chained lipids. Following reading of * top_all36_lipid.rtf * and * par_all36_lipid.rtf * ! REFERENCES ! ! Branched Lipids ! ! Lim, J.B. & Klauda, J.B. Branching at the Iso- and Anteiso- Positions in Complex Chlamydia ! Membranes: A Molecular Dynamics Study. Biochimica et Biophysica Acta (BBA) - Biomembranes ! 1808:323-331 (2011). ! ! Cyclic-replacement of double bond ! ! Pandit, K.R. & Klauda, J.B. Membrane models of E. coli containing cyclic moieties in ! the aliphatic lipid chain. Biochimica et Biophysica Acta (BBA) - Biomembranes ! 1818:1205-1210 (2012). ! set nat ?NATC set app !We're exploiting what is arguably a bug in the parser. On the left hand side, !the quotes have proirity, so NAT is correctly substituted. On the right hand !side, the ? has priority and NATC" (sic) is not a valid substitution... if "@NAT" ne "?NATC" if @nat ne 0 set app append read rtf card @app * cholesterol residues * 36 1 RESI PMPE 0.00 ! 1-palmytoil-2-CIS-9,10-METHYLENEHEXADECANOYL- ! Phosphatidylethanolamine ! ! (April 7, 2010 Kunal Pandit) ! ! Palmytoil - 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 CG3RC1 -0.09 ! | | ATOM H9R HGA1 0.09 ! H9R ---C29 H17R | GROUP ! |\ / | ATOM C217 CG3C31 -0.18 ! | \ / | ATOM H17R HGA2 0.09 ! | C217 | ATOM H17S HGA2 0.09 ! | / \ | GROUP ! |/ \ | ATOM C210 CG3RC1 -0.09 ! H10R ---C210 H17S | ATOM H10R HGA1 0.09 ! | | GROUP ! | | ATOM C211 CTL2 -0.18 ! | | ATOM H11R HAL2 0.09 ! H11R---C211--H121 | 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 from C2 BOND O21 C21 BOND C21 C22 DOUBLE C21 O22 BOND C22 H2R C22 H2S C22 C23 BOND C23 H3R C23 H3S C23 C24 BOND C24 H4R C24 H4S C24 C25 BOND C25 H5R C25 H5S C25 C26 BOND C26 H6R C26 H6S C26 C27 BOND C27 H7R C27 H7S C27 C28 BOND C28 H8R C28 H8S C28 C29 BOND C29 H9R C29 C210 C29 C217 BOND C210 H10R C210 C211 C210 C217 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 BOND C217 H17R C217 H17S ! 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 minimize coord IC HN1 C12 *N HN2 1.0400 113.54 121.34 115.64 1.0411 IC HN1 C12 *N HN3 1.0400 113.54 -123.64 106.00 1.0397 IC HN1 N C12 C11 1.0400 113.54 -163.97 108.03 1.6269 IC C11 N *C12 H12A 1.6269 108.03 -116.99 110.74 1.1107 IC H12A N *C12 H12B 1.1107 110.74 -123.08 109.49 1.1110 IC N C12 C11 O12 1.5740 108.03 62.34 109.55 1.4587 IC O12 C12 *C11 H11A 1.4587 109.55 -133.45 104.51 1.1111 IC H11A C12 *C11 H11B 1.1111 104.51 -102.24 107.44 1.1106 IC C12 C11 O12 P 1.6269 109.55 -163.53 109.35 1.5489 IC C11 O12 P O11 1.4587 109.35 45.61 102.47 1.5319 IC O11 O12 *P O13 1.5319 102.47 -122.17 109.86 1.4873 IC O11 O12 *P O14 1.5319 102.47 113.34 104.82 1.5089 IC O12 P O11 C1 1.5489 102.47 -127.21 119.35 1.4081 IC P O11 C1 C2 1.5319 119.35 168.57 109.93 1.5357 IC C2 O11 *C1 HA 1.5357 109.93 -115.95 114.29 1.1113 IC HA O11 *C1 HB 1.1113 114.29 -119.43 108.09 1.1105 IC O11 C1 C2 O21 1.4081 109.93 48.51 107.78 1.3985 IC O21 C1 *C2 C3 1.3985 107.78 -124.83 112.50 1.5189 IC C3 C1 *C2 HS 1.5189 112.50 -116.89 107.38 1.1110 IC C1 C2 O21 C21 1.5357 107.78 69.98 118.97 1.3059 IC C2 O21 C21 C22 1.3985 118.97 166.82 107.13 1.5380 IC C22 O21 *C21 O22 1.5380 107.13 -170.88 125.96 1.1735 IC O21 C21 C22 C23 1.3059 107.13 -129.04 116.72 1.5340 IC C23 C21 *C22 H2R 1.5340 116.72 -121.20 110.01 1.1106 IC H2R C21 *C22 H2S 1.1106 110.01 -115.57 107.31 1.1116 IC C1 C2 C3 O31 1.5357 112.50 -174.65 112.28 1.4522 IC O31 C2 *C3 HX 1.4522 112.28 -114.36 112.03 1.1112 IC HX C2 *C3 HY 1.1112 112.03 -119.01 106.04 1.1105 IC C2 C3 O31 C31 1.5189 112.28 103.03 115.31 1.4071 IC C3 O31 C31 C32 1.4522 115.31 179.90 110.84 1.5158 IC C32 O31 *C31 O32 1.5158 110.84 172.37 122.14 1.2201 IC O31 C31 C32 C33 1.4071 110.84 -166.46 116.58 1.5719 IC C33 C31 *C32 H2X 1.5719 116.58 -117.94 109.57 1.1109 IC H2X C31 *C32 H2Y 1.1109 109.57 -123.57 102.64 1.1107 IC C21 C22 C23 C24 1.5380 116.72 -80.26 109.08 1.5218 IC C24 C22 *C23 H3R 1.5218 109.08 -124.90 105.17 1.1108 IC H3R C22 *C23 H3S 1.1108 105.17 -108.19 105.63 1.1108 IC C22 C23 C24 C25 1.5340 109.08 -159.22 112.40 1.5136 IC C23 C24 C25 C26 1.5218 112.40 -43.61 120.64 1.5087 IC C24 C25 C26 C27 1.5136 120.64 178.93 113.39 1.5700 IC C25 C26 C27 C28 1.5087 113.39 72.57 109.72 1.5767 IC C26 C27 C28 C29 1.5700 109.72 -173.11 106.46 1.5083 IC C27 C28 C29 C210 1.5767 106.46 -147.88 120.94 1.4723 IC C28 C29 C210 C211 1.5083 120.94 -1.64 121.09 1.5792 IC C29 C210 C211 C212 1.4723 121.09 164.86 109.30 1.5195 IC C210 C211 C212 C213 1.5792 109.30 174.67 109.83 1.5417 IC C211 C212 C213 C214 1.5195 109.83 152.45 110.39 1.5837 IC C212 C213 C214 C215 1.5417 110.39 -161.02 117.34 1.5467 IC C213 C214 C215 C216 1.5837 117.34 136.15 109.27 1.5335 IC C27 C28 C29 C217 1.5767 106.46 -77.30 114.54 1.5040 IC C28 C29 C217 C210 1.5083 114.54 -113.36 58.10 1.5281 IC C29 C217 C210 C211 1.5040 58.10 112.25 116.55 1.5792 IC C217 C210 C211 C212 1.5281 116.55 95.28 109.30 1.5195 IC C31 C32 C33 C34 1.5158 116.58 -156.33 110.79 1.5385 IC C34 C32 *C33 H3X 1.5385 110.79 -119.46 105.53 1.1099 IC H3X C32 *C33 H3Y 1.1099 105.53 -124.63 112.06 1.1108 IC C32 C33 C34 C35 1.5719 110.79 -164.94 113.24 1.5570 IC C35 C33 *C34 H4X 1.5570 113.24 -115.88 103.84 1.1106 IC H4X C33 *C34 H4Y 1.1106 103.84 -117.83 112.15 1.1111 IC C33 C34 C35 C36 1.5385 113.24 -175.74 108.09 1.4998 IC C36 C34 *C35 H5X 1.4998 108.09 -124.22 112.64 1.1110 IC H5X C34 *C35 H5Y 1.1110 112.64 -112.55 111.15 1.1109 IC C34 C35 C36 C37 1.5570 108.09 -170.32 111.91 1.6017 IC C37 C35 *C36 H6X 1.6017 111.91 -113.57 111.94 1.1104 IC H6X C35 *C36 H6Y 1.1104 111.94 -125.88 112.72 1.1112 IC C35 C36 C37 C38 1.4998 111.91 -166.01 112.78 1.5291 IC C38 C36 *C37 H7X 1.5291 112.78 -123.46 107.25 1.1111 IC H7X C36 *C37 H7Y 1.1111 107.25 -118.21 107.27 1.1106 IC C36 C37 C38 C39 1.6017 112.78 -59.37 115.90 1.4988 IC C39 C37 *C38 H8X 1.4988 115.90 -121.29 104.94 1.1119 IC H8X C37 *C38 H8Y 1.1119 104.94 -122.24 111.41 1.1102 IC C37 C38 C39 C310 1.5291 115.90 173.72 114.97 1.5808 IC C310 C38 *C39 H9X 1.5808 114.97 -120.44 103.80 1.1109 IC H9X C38 *C39 H9Y 1.1109 103.80 -119.52 109.32 1.1115 IC C38 C39 C310 C311 1.4988 114.97 165.18 107.22 1.5315 IC C311 C39 *C31 H10X 11.2942 8.71 -124.36 3.32 11.3100 IC H10X C39 *C31 H10Y 11.3100 3.32 52.23 10.50 10.7545 IC C39 C310 C311 C312 1.5808 107.22 -175.37 118.03 1.5172 IC C312 C310 *C31 H11X 12.6965 8.11 2.32 11.64 10.8002 IC H11X C310 *C31 H11Y 10.8002 11.64 45.72 10.92 11.2932 IC C310 C311 C312 C313 1.5315 118.03 -173.25 108.85 1.5385 IC C313 C311 *C31 H12X 13.2338 7.29 -147.04 2.39 13.4538 IC H12X C311 *C31 H12Y 13.4538 2.39 66.42 7.47 12.8026 IC C311 C312 C313 C314 1.5172 108.85 -166.98 112.56 1.5808 IC C314 C312 *C31 H13X 14.7993 6.36 -13.45 9.67 12.7468 IC H13X C312 *C31 H13Y 12.7468 9.67 49.81 9.36 13.1086 IC C312 C313 C314 C315 1.5385 112.56 167.58 110.45 1.5917 IC C315 C313 *C31 H14X 15.4910 5.21 155.17 3.68 15.1571 IC H14X C313 *C31 H14Y 15.1571 3.68 98.93 4.98 15.1078 IC C313 C314 C315 C316 1.5808 110.45 -172.95 109.13 1.6003 IC C316 C314 *C31 H15X 17.0722 4.56 -19.58 8.65 15.2188 IC H15X C314 *C31 H15Y 15.2188 8.65 44.13 8.39 15.2820 IC C314 C315 C316 H16X 1.5917 109.13 -79.50 115.10 1.1121 IC H16X C315 *C31 H16Y 17.5336 3.71 131.93 2.36 17.6084 IC H16X C315 *C31 H16Z 17.5336 3.71 -101.40 4.20 17.3304 IC HN1 C12 *N HN2 1.0400 113.54 121.34 115.64 1.0411 IC HN1 C12 *N HN3 1.0400 113.54 -123.64 106.00 1.0397 IC HN1 N C12 C11 1.0400 113.54 -163.97 108.03 1.6269 IC C11 N *C12 H12A 1.6269 108.03 -116.99 110.74 1.1107 IC H12A N *C12 H12B 1.1107 110.74 -123.08 109.49 1.1110 IC N C12 C11 O12 1.5740 108.03 62.34 109.55 1.4587 IC O12 C12 *C11 H11A 1.4587 109.55 -133.45 104.51 1.1111 IC H11A C12 *C11 H11B 1.1111 104.51 -102.24 107.44 1.1106 IC C12 C11 O12 P 1.6269 109.55 -163.53 109.35 1.5489 IC C11 O12 P O11 1.4587 109.35 45.61 102.47 1.5319 IC O11 O12 *P O13 1.5319 102.47 -122.17 109.86 1.4873 IC O11 O12 *P O14 1.5319 102.47 113.34 104.82 1.5089 IC O12 P O11 C1 1.5489 102.47 -127.21 119.35 1.4081 IC P O11 C1 C2 1.5319 119.35 168.57 109.93 1.5357 IC C2 O11 *C1 HA 1.5357 109.93 -115.95 114.29 1.1113 IC HA O11 *C1 HB 1.1113 114.29 -119.43 108.09 1.1105 IC O11 C1 C2 C3 1.4081 109.93 -76.32 112.50 1.5189 IC C3 C1 *C2 O21 1.5189 112.50 124.83 107.78 1.3985 IC C3 C1 *C2 HS 1.5189 112.50 -116.89 107.38 1.1110 IC C1 C2 O21 C21 1.5357 107.78 69.98 118.97 1.3059 IC C2 O21 C21 C22 1.3985 118.97 166.82 107.13 1.5380 IC C22 O21 *C21 O22 1.5380 107.13 -170.88 125.96 1.1735 IC O21 C21 C22 C23 1.3059 107.13 -129.04 116.72 1.5340 IC C23 C21 *C22 H2R 1.5340 116.72 -121.20 110.01 1.1106 IC H2R C21 *C22 H2S 1.1106 110.01 -115.57 107.31 1.1116 IC C1 C2 C3 O31 1.5357 112.50 -174.65 112.28 1.4522 IC O31 C2 *C3 HX 1.4522 112.28 -114.36 112.03 1.1112 IC HX C2 *C3 HY 1.1112 112.03 -119.01 106.04 1.1105 IC C2 C3 O31 C31 1.5189 112.28 103.03 115.31 1.4071 IC C3 O31 C31 C32 1.4522 115.31 179.90 110.84 1.5158 IC C32 O31 *C31 O32 1.5158 110.84 172.37 122.14 1.2201 IC O31 C31 C32 C33 1.4071 110.84 -166.46 116.58 1.5719 IC C33 C31 *C32 H2X 1.5719 116.58 -117.94 109.57 1.1109 IC H2X C31 *C32 H2Y 1.1109 109.57 -123.57 102.64 1.1107 IC C21 C22 C23 C24 1.5380 116.72 -80.26 109.08 1.5218 IC C24 C22 *C23 H3R 1.5218 109.08 -124.90 105.17 1.1108 IC H3R C22 *C23 H3S 1.1108 105.17 -108.19 105.63 1.1108 IC C22 C23 C24 C25 1.5340 109.08 -159.22 112.40 1.5136 IC C25 C23 *C24 H4R 1.5136 112.40 -135.93 110.03 1.1105 IC H4R C23 *C24 H4S 1.1105 110.03 -107.07 104.29 1.1111 IC C23 C24 C25 C26 1.5218 112.40 -43.61 120.64 1.5087 IC C26 C24 *C25 H5R 1.5087 120.64 -131.32 113.13 1.1109 IC H5R C24 *C25 H5S 1.1109 113.13 -114.79 101.24 1.1106 IC C24 C25 C26 C27 1.5136 120.64 178.93 113.39 1.5700 IC C27 C25 *C26 H6R 1.5700 113.39 -116.18 110.80 1.1108 IC H6R C25 *C26 H6S 1.1108 110.80 -118.75 104.13 1.1118 IC C25 C26 C27 C28 1.5087 113.39 72.57 109.72 1.5767 IC C28 C26 *C27 H7R 1.5767 109.72 -120.46 112.93 1.1112 IC H7R C26 *C27 H7S 1.1112 112.93 -119.62 110.82 1.1117 IC C26 C27 C28 C29 1.5700 109.72 -173.11 106.46 1.5083 IC C29 C27 *C28 H8R 1.5083 106.46 -122.48 110.55 1.1113 IC H8R C27 *C28 H8S 1.1113 110.55 -116.67 104.62 1.1100 IC C27 C28 C29 C210 1.5767 106.46 -147.88 120.94 1.4723 IC C210 C28 *C29 C217 1.4723 120.94 70.58 114.54 1.5040 IC C210 C28 *C29 H9R 1.4723 120.94 -159.53 113.14 1.1112 IC C210 C29 *C217 H17R 1.5281 58.10 -112.42 111.09 1.0831 IC C210 C29 *C217 H17S 1.5281 58.10 108.07 115.73 1.0825 IC C217 C29 *C210 C211 1.5281 60.13 -104.81 121.09 1.5792 IC C211 C29 *C210 H10R 1.5792 121.09 -151.97 117.51 1.1105 IC C29 C210 C211 C212 1.4723 121.09 164.86 109.30 1.5195 IC C212 C210 *C211 H11R 1.5195 109.30 -117.57 109.62 1.1114 IC H11R C210 *C211 H11S 1.1114 109.62 -121.30 102.02 1.1114 IC C210 C211 C212 C213 1.5792 109.30 174.67 109.83 1.5417 IC C213 C211 *C212 H12R 1.5417 109.83 -120.12 111.78 1.1111 IC H12R C211 *C212 H12S 1.1111 111.78 -117.04 109.60 1.1108 IC C211 C212 C213 C214 1.5195 109.83 152.45 110.39 1.5837 IC C214 C212 *C213 H13R 1.5837 110.39 -109.14 112.03 1.1114 IC H13R C212 *C213 H13S 1.1114 112.03 -121.91 105.98 1.1107 IC C212 C213 C214 C215 1.5417 110.39 -161.02 117.34 1.5467 IC C215 C213 *C214 H14R 1.5467 117.34 -128.35 108.55 1.1111 IC H14R C213 *C214 H14S 1.1111 108.55 -120.77 103.11 1.1107 IC C213 C214 C215 C216 1.5837 117.34 136.15 109.27 1.5335 IC C216 C214 *C215 H15R 1.5335 109.27 -117.30 111.58 1.1111 IC H15R C214 *C215 H15S 1.1111 111.58 -116.62 107.49 1.1099 IC C214 C215 C216 H16R 1.5467 109.27 77.67 107.75 1.1107 IC H16R C215 *C216 H16S 1.1107 107.75 127.18 111.70 1.1109 IC H16R C215 *C216 H16T 1.1107 107.75 -106.85 112.98 1.1113 IC C31 C32 C33 C34 1.5158 116.58 -156.33 110.79 1.5385 IC C34 C32 *C33 H3X 1.5385 110.79 -119.46 105.53 1.1099 IC H3X C32 *C33 H3Y 1.1099 105.53 -124.63 112.06 1.1108 IC C32 C33 C34 C35 1.5719 110.79 -164.94 113.24 1.5570 IC C35 C33 *C34 H4X 1.5570 113.24 -115.88 103.84 1.1106 IC H4X C33 *C34 H4Y 1.1106 103.84 -117.83 112.15 1.1111 IC C33 C34 C35 C36 1.5385 113.24 -175.74 108.09 1.4998 IC C36 C34 *C35 H5X 1.4998 108.09 -124.22 112.64 1.1110 IC H5X C34 *C35 H5Y 1.1110 112.64 -112.55 111.15 1.1109 IC C34 C35 C36 C37 1.5570 108.09 -170.32 111.91 1.6017 IC C37 C35 *C36 H6X 1.6017 111.91 -113.57 111.94 1.1104 IC H6X C35 *C36 H6Y 1.1104 111.94 -125.88 112.72 1.1112 IC C35 C36 C37 C38 1.4998 111.91 -166.01 112.78 1.5291 IC C38 C36 *C37 H7X 1.5291 112.78 -123.46 107.25 1.1111 IC H7X C36 *C37 H7Y 1.1111 107.25 -118.21 107.27 1.1106 IC C36 C37 C38 C39 1.6017 112.78 -59.37 115.90 1.4988 IC C39 C37 *C38 H8X 1.4988 115.90 -121.29 104.94 1.1119 IC H8X C37 *C38 H8Y 1.1119 104.94 -122.24 111.41 1.1102 IC C37 C38 C39 C310 1.5291 115.90 173.72 114.97 1.5808 IC C310 C38 *C39 H9X 1.5808 114.97 -120.44 103.80 1.1109 IC H9X C38 *C39 H9Y 1.1109 103.80 -119.52 109.32 1.1115 IC C38 C39 C310 C311 1.4988 114.97 165.18 107.22 1.5315 IC C311 C39 *C310 H10X 1.5315 107.22 -112.11 98.67 1.1109 IC H10X C39 *C310 H10Y 1.1109 98.67 -115.14 117.96 1.1111 IC C39 C310 C311 C312 1.5808 107.22 -175.37 118.03 1.5172 IC C312 C310 *C311 H11X 1.5172 118.03 -113.87 110.17 1.1112 IC H11X C310 *C311 H11Y 1.1112 110.17 -114.37 110.15 1.1116 IC C310 C311 C312 C313 1.5315 118.03 -173.25 108.85 1.5385 IC C313 C311 *C312 H12X 1.5385 108.85 -124.55 114.43 1.1104 IC H12X C311 *C312 H12Y 1.1104 114.43 -112.22 110.77 1.1108 IC C311 C312 C313 C314 1.5172 108.85 -166.98 112.56 1.5808 IC C314 C312 *C313 H13X 1.5808 112.56 -123.12 106.98 1.1111 IC H13X C312 *C313 H13Y 1.1111 106.98 -119.68 107.09 1.1107 IC C312 C313 C314 C315 1.5385 112.56 167.58 110.45 1.5917 IC C315 C313 *C314 H14X 1.5917 110.45 -128.77 103.10 1.1105 IC H14X C313 *C314 H14Y 1.1105 103.10 -111.23 111.53 1.1114 IC C313 C314 C315 C316 1.5808 110.45 -172.95 109.13 1.6003 IC C316 C314 *C315 H15X 1.6003 109.13 -127.12 115.64 1.1105 IC H15X C314 *C315 H15Y 1.1105 115.64 -113.13 111.62 1.1114 IC C314 C315 C316 H16X 1.5917 109.13 -79.50 115.10 1.1121 IC H16X C315 *C316 H16Y 1.1121 115.10 -111.72 108.87 1.1109 IC H16X C315 *C316 H16Z 1.1121 115.10 128.91 106.88 1.1103 RESI QMPE 0.00 ! PE-15:0/cy17:0 ! ! (June, 2010 Kunal Pandit) ! ! C15:0 - CH2 ! | ! cyC17:0 - 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 CG3RC1 -0.09 ! | | ATOM H9R HGA1 0.09 ! H9R ---C29 H17R | GROUP ! |\ / | ATOM C217 CG3C31 -0.18 ! | \ / | ATOM H17R HGA2 0.09 ! | C217 | ATOM H17S HGA2 0.09 ! | / \ | GROUP ! |/ \ | ATOM C210 CG3RC1 -0.09 ! H10R ---C210 H17S | ATOM H10R HGA1 0.09 ! | | GROUP ! | | ATOM C211 CTL2 -0.18 ! | | ATOM H11R HAL2 0.09 ! H11R---C211--H121 | 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 CTL3 -0.27 ! | ATOM H15X HAL3 0.09 ! H15X---C315--H15Y ATOM H15Y HAL3 0.09 ! | ATOM H15Z HAL3 0.09 ! H15Z ! 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 C29 C210 C29 C217 BOND C210 H10R C210 C211 C210 C217 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 BOND C217 H17R C217 H17S ! 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 H15Z IMPR C21 O21 C22 O22 C31 O31 C32 O32 !IC table from IC generate, geometry from after equilib IC HN1 C12 *N HN2 1.0398 108.49 120.70 111.21 1.0403 IC HN1 C12 *N HN3 1.0398 108.49 -114.45 119.45 1.0398 IC HN1 N C12 C11 1.0398 108.49 68.06 106.74 1.5427 IC C11 N *C12 H12A 1.5427 106.74 -122.52 112.85 1.1111 IC H12A N *C12 H12B 1.1111 112.85 -122.65 108.20 1.1115 IC N C12 C11 O12 1.5033 106.74 64.41 108.34 1.4799 IC O12 C12 *C11 H11A 1.4799 108.34 -130.75 109.17 1.1114 IC H11A C12 *C11 H11B 1.1114 109.17 -107.67 107.31 1.1105 IC C12 C11 O12 P 1.5427 108.34 -176.97 113.52 1.5614 IC C11 O12 P O11 1.4799 113.52 73.49 102.39 1.5972 IC O11 O12 *P O13 1.5972 102.39 -114.83 112.06 1.5001 IC O11 O12 *P O14 1.5972 102.39 113.28 112.25 1.4988 IC O12 P O11 C1 1.5614 102.39 42.14 117.80 1.4263 IC P O11 C1 C2 1.5972 117.80 134.14 113.11 1.5665 IC C2 O11 *C1 HA 1.5665 113.11 -121.46 108.89 1.1118 IC HA O11 *C1 HB 1.1118 108.89 -119.56 112.88 1.1103 IC O11 C1 C2 O21 1.4263 113.11 35.92 109.15 1.4167 IC O21 C1 *C2 C3 1.4167 109.15 -118.43 114.81 1.5651 IC C3 C1 *C2 HS 1.5651 114.81 -121.92 105.60 1.1115 IC C1 C2 O21 C21 1.5665 109.15 69.86 114.03 1.3052 IC C2 O21 C21 C22 1.4167 114.03 -178.62 109.36 1.4816 IC C22 O21 *C21 O22 1.4816 109.36 -177.70 124.43 1.2156 IC O21 C21 C22 C23 1.3052 109.36 -116.49 110.93 1.5398 IC C23 C21 *C22 H2R 1.5398 110.93 -124.04 107.56 1.1114 IC H2R C21 *C22 H2S 1.1114 107.56 -117.99 109.45 1.1107 IC C1 C2 C3 O31 1.5665 114.81 -175.15 110.73 1.3859 IC O31 C2 *C3 HX 1.3859 110.73 -136.04 115.98 1.1110 IC HX C2 *C3 HY 1.1110 115.98 -108.95 103.79 1.1115 IC C2 C3 O31 C31 1.5651 110.73 -123.66 120.14 1.2986 IC C3 O31 C31 C32 1.3859 120.14 -152.92 109.96 1.5052 IC C32 O31 *C31 O32 1.5052 109.96 175.08 126.64 1.2334 IC O31 C31 C32 C33 1.2986 109.96 -166.68 117.67 1.5245 IC C33 C31 *C32 H2X 1.5245 117.67 124.10 109.07 1.1116 IC H2X C31 *C32 H2Y 1.1116 109.07 117.19 104.21 1.1103 IC C21 C22 C23 C24 1.4816 110.93 56.07 120.07 1.5366 IC C24 C22 *C23 H3R 1.5366 120.07 -121.56 109.69 1.1109 IC H3R C22 *C23 H3S 1.1109 109.69 -117.64 105.26 1.1101 IC C22 C23 C24 C25 1.5398 120.07 63.29 114.83 1.4944 IC C25 C23 *C24 H4R 1.4944 114.83 -120.76 105.54 1.1110 IC H4R C23 *C24 H4S 1.1110 105.54 -120.05 113.18 1.1108 IC C23 C24 C25 C26 1.5366 114.83 65.38 114.43 1.5286 IC C24 C25 C26 C27 1.4944 114.43 72.51 109.88 1.4637 IC C25 C26 C27 C28 1.5286 109.88 162.96 107.19 1.5822 IC C26 C27 C28 C29 1.4637 107.19 -172.56 108.02 1.5492 IC C27 C28 C29 C210 1.5822 108.02 -146.15 123.80 1.5401 IC C28 C29 C210 C211 1.5492 123.80 -5.82 126.41 1.5802 IC C29 C210 C211 C212 1.5401 126.41 -79.49 101.59 1.5101 IC C210 C211 C212 C213 1.5802 101.59 -74.31 115.26 1.5320 IC C211 C212 C213 C214 1.5101 115.26 -169.28 108.36 1.5416 IC C212 C213 C214 C215 1.5320 108.36 -179.78 112.10 1.5699 IC C213 C214 C215 C216 1.5416 112.10 -155.14 113.39 1.5161 IC C27 C28 C29 C217 1.5822 108.02 -80.69 112.07 1.5545 IC C28 C29 C217 C210 1.5492 112.07 -117.05 60.48 1.5021 IC C29 C217 C210 C211 1.5545 60.48 119.15 115.86 1.5802 IC C217 C210 C211 C212 1.5021 115.86 -151.88 101.59 1.5101 IC C31 C32 C33 C34 1.5052 117.67 84.12 107.31 1.5220 IC C34 C32 *C33 H3X 1.5220 107.31 -124.27 113.40 1.1113 IC H3X C32 *C33 H3Y 1.1113 113.40 -112.17 114.59 1.1114 IC C32 C33 C34 C35 1.5245 107.31 171.93 111.53 1.5255 IC C35 C33 *C34 H4X 1.5255 111.53 -115.65 107.80 1.1109 IC H4X C33 *C34 H4Y 1.1109 107.80 -119.94 104.52 1.1108 IC C33 C34 C35 C36 1.5220 111.53 170.20 117.99 1.5486 IC C36 C34 *C35 H5X 1.5486 117.99 -117.18 111.93 1.1112 IC H5X C34 *C35 H5Y 1.1112 111.93 -117.44 113.54 1.1111 IC C34 C35 C36 C37 1.5255 117.99 -164.96 120.25 1.5368 IC C37 C35 *C36 H6X 1.5368 120.25 -122.07 109.99 1.1109 IC H6X C35 *C36 H6Y 1.1109 109.99 -116.37 104.19 1.1112 IC C35 C36 C37 C38 1.5486 120.25 -49.68 114.29 1.5306 IC C38 C36 *C37 H7X 1.5306 114.29 120.09 110.67 1.1110 IC H7X C36 *C37 H7Y 1.1110 110.67 118.73 103.85 1.1110 IC C36 C37 C38 C39 1.5368 114.29 -175.31 112.39 1.6625 IC C39 C37 *C38 H8X 1.6625 112.39 125.03 111.00 1.1110 IC H8X C37 *C38 H8Y 1.1110 111.00 119.11 110.20 1.1104 IC C37 C38 C39 C310 1.5306 112.39 -70.93 114.13 1.5153 IC C310 C38 *C39 H9X 1.5153 114.13 -121.79 105.54 1.1110 IC H9X C38 *C39 H9Y 1.1110 105.54 -112.48 106.93 1.1109 IC C38 C39 C310 C311 1.6625 114.13 -159.26 114.48 1.5717 IC C311 C39 *C31 H10X 11.1544 10.63 -40.54 12.77 9.4788 IC H10X C39 *C31 H10Y 9.4788 12.77 45.24 13.50 8.9757 IC C39 C310 C311 C312 1.5153 114.48 -71.88 118.27 1.5909 IC C312 C310 *C31 H11X 12.3045 3.00 128.96 7.81 11.2706 IC H11X C310 *C31 H11Y 11.2706 7.81 75.74 6.74 11.4200 IC C310 C311 C312 C313 1.5717 118.27 168.05 115.70 1.5434 IC C313 C311 *C31 H12X 13.7288 2.98 -7.45 9.67 12.1238 IC H12X C311 *C31 H12Y 12.1238 9.67 53.43 9.01 12.3220 IC C311 C312 C313 C314 1.5909 115.70 -179.90 106.30 1.5984 IC C314 C312 *C31 H13X 14.7473 2.53 -124.76 6.81 13.9070 IC H13X C312 *C31 H13Y 13.9070 6.81 -68.07 6.04 13.9227 IC C312 C313 C314 C315 1.5434 106.30 -173.09 113.30 1.5317 IC C315 C313 *C31 H14X 16.2052 3.23 -27.51 8.22 14.7152 IC H14X C313 *C31 H14Y 14.7152 8.22 49.36 8.36 14.6107 IC HN1 C12 *N HN2 1.0398 108.49 120.70 111.21 1.0403 IC HN1 C12 *N HN3 1.0398 108.49 -114.45 119.45 1.0398 IC HN1 N C12 C11 1.0398 108.49 68.06 106.74 1.5427 IC C11 N *C12 H12A 1.5427 106.74 -122.52 112.85 1.1111 IC H12A N *C12 H12B 1.1111 112.85 -122.65 108.20 1.1115 IC N C12 C11 O12 1.5033 106.74 64.41 108.34 1.4799 IC O12 C12 *C11 H11A 1.4799 108.34 -130.75 109.17 1.1114 IC H11A C12 *C11 H11B 1.1114 109.17 -107.67 107.31 1.1105 IC C12 C11 O12 P 1.5427 108.34 -176.97 113.52 1.5614 IC C11 O12 P O11 1.4799 113.52 73.49 102.39 1.5972 IC O11 O12 *P O13 1.5972 102.39 -114.83 112.06 1.5001 IC O11 O12 *P O14 1.5972 102.39 113.28 112.25 1.4988 IC O12 P O11 C1 1.5614 102.39 42.14 117.80 1.4263 IC P O11 C1 C2 1.5972 117.80 134.14 113.11 1.5665 IC C2 O11 *C1 HA 1.5665 113.11 -121.46 108.89 1.1118 IC HA O11 *C1 HB 1.1118 108.89 -119.56 112.88 1.1103 IC O11 C1 C2 O21 1.4263 113.11 35.92 109.15 1.4167 IC O21 C1 *C2 C3 1.4167 109.15 -118.43 114.81 1.5651 IC C3 C1 *C2 HS 1.5651 114.81 -121.92 105.60 1.1115 IC C1 C2 O21 C21 1.5665 109.15 69.86 114.03 1.3052 IC C2 O21 C21 C22 1.4167 114.03 -178.62 109.36 1.4816 IC C22 O21 *C21 O22 1.4816 109.36 -177.70 124.43 1.2156 IC O21 C21 C22 C23 1.3052 109.36 -116.49 110.93 1.5398 IC C23 C21 *C22 H2R 1.5398 110.93 -124.04 107.56 1.1114 IC H2R C21 *C22 H2S 1.1114 107.56 -117.99 109.45 1.1107 IC C1 C2 C3 O31 1.5665 114.81 -175.15 110.73 1.3859 IC O31 C2 *C3 HX 1.3859 110.73 -136.04 115.98 1.1110 IC HX C2 *C3 HY 1.1110 115.98 -108.95 103.79 1.1115 IC C2 C3 O31 C31 1.5651 110.73 -123.66 120.14 1.2986 IC C3 O31 C31 C32 1.3859 120.14 -152.92 109.96 1.5052 IC C32 O31 *C31 O32 1.5052 109.96 175.08 126.64 1.2334 IC O31 C31 C32 C33 1.2986 109.96 -166.68 117.67 1.5245 IC C33 C31 *C32 H2X 1.5245 117.67 124.10 109.07 1.1116 IC H2X C31 *C32 H2Y 1.1116 109.07 117.19 104.21 1.1103 IC C21 C22 C23 C24 1.4816 110.93 56.07 120.07 1.5366 IC C24 C22 *C23 H3R 1.5366 120.07 -121.56 109.69 1.1109 IC H3R C22 *C23 H3S 1.1109 109.69 -117.64 105.26 1.1101 IC C22 C23 C24 C25 1.5398 120.07 63.29 114.83 1.4944 IC C25 C23 *C24 H4R 1.4944 114.83 -120.76 105.54 1.1110 IC H4R C23 *C24 H4S 1.1110 105.54 -120.05 113.18 1.1108 IC C23 C24 C25 C26 1.5366 114.83 65.38 114.43 1.5286 IC C26 C24 *C25 H5R 1.5286 114.43 -126.04 115.81 1.1112 IC H5R C24 *C25 H5S 1.1112 115.81 -120.48 106.68 1.1105 IC C24 C25 C26 C27 1.4944 114.43 72.51 109.88 1.4637 IC C27 C25 *C26 H6R 1.4637 109.88 -134.30 119.35 1.1112 IC H6R C25 *C26 H6S 1.1112 119.35 -117.00 103.34 1.1115 IC C25 C26 C27 C28 1.5286 109.88 162.96 107.19 1.5822 IC C28 C26 *C27 H7R 1.5822 107.19 -114.78 105.46 1.1114 IC H7R C26 *C27 H7S 1.1114 105.46 -116.74 115.88 1.1110 IC C26 C27 C28 C29 1.4637 107.19 -172.56 108.02 1.5492 IC C29 C27 *C28 H8R 1.5492 108.02 -120.93 113.31 1.1108 IC H8R C27 *C28 H8S 1.1108 113.31 -123.30 109.35 1.1106 IC C27 C28 C29 C210 1.5822 108.02 -146.15 123.80 1.5401 IC C210 C28 *C29 C217 1.5401 123.80 65.46 112.07 1.5545 IC C210 C28 *C29 H9R 1.5401 123.80 -159.53 116.49 1.1108 IC C210 C29 *C217 H17R 1.5021 60.48 102.40 112.44 1.0822 IC C210 C29 *C217 H17S 1.5021 60.48 -101.70 111.32 1.0830 IC C217 C29 *C210 C211 1.5021 61.44 -102.46 126.41 1.5802 IC C211 C29 *C210 H10R 1.5802 126.41 -166.30 115.43 1.1107 IC C29 C210 C211 C212 1.5401 126.41 -79.49 101.59 1.5101 IC C212 C210 *C211 H11R 1.5101 101.59 117.92 106.95 1.1111 IC H11R C210 *C211 H11S 1.1111 106.95 116.16 109.60 1.1106 IC C210 C211 C212 C213 1.5802 101.59 -74.31 115.26 1.5320 IC C213 C211 *C212 H12R 1.5320 115.26 -118.75 104.97 1.1118 IC H12R C211 *C212 H12S 1.1118 104.97 -113.03 112.81 1.1108 IC C211 C212 C213 C214 1.5101 115.26 -169.28 108.36 1.5416 IC C214 C212 *C213 H13R 1.5416 108.36 -125.71 116.43 1.1103 IC H13R C212 *C213 H13S 1.1103 116.43 -120.83 111.50 1.1106 IC C212 C213 C214 C215 1.5320 108.36 -179.78 112.10 1.5699 IC C215 C213 *C214 H14R 1.5699 112.10 -119.81 100.36 1.1104 IC H14R C213 *C214 H14S 1.1104 100.36 -116.36 112.10 1.1112 IC C213 C214 C215 C216 1.5416 112.10 -155.14 113.39 1.5161 IC C216 C214 *C215 H15R 1.5161 113.39 -123.06 111.63 1.1110 IC H15R C214 *C215 H15S 1.1110 111.63 -120.45 108.54 1.1114 IC C214 C215 C216 H16R 1.5699 113.39 -178.84 109.17 1.1118 IC H16R C215 *C216 H16S 1.1118 109.17 -111.81 105.59 1.1104 IC H16R C215 *C216 H16T 1.1118 109.17 128.03 107.11 1.1106 IC C31 C32 C33 C34 1.5052 117.67 84.12 107.31 1.5220 IC C34 C32 *C33 H3X 1.5220 107.31 -124.27 113.40 1.1113 IC H3X C32 *C33 H3Y 1.1113 113.40 -112.17 114.59 1.1114 IC C32 C33 C34 C35 1.5245 107.31 171.93 111.53 1.5255 IC C35 C33 *C34 H4X 1.5255 111.53 -115.65 107.80 1.1109 IC H4X C33 *C34 H4Y 1.1109 107.80 -119.94 104.52 1.1108 IC C33 C34 C35 C36 1.5220 111.53 170.20 117.99 1.5486 IC C36 C34 *C35 H5X 1.5486 117.99 -117.18 111.93 1.1112 IC H5X C34 *C35 H5Y 1.1112 111.93 -117.44 113.54 1.1111 IC C34 C35 C36 C37 1.5255 117.99 -164.96 120.25 1.5368 IC C37 C35 *C36 H6X 1.5368 120.25 -122.07 109.99 1.1109 IC H6X C35 *C36 H6Y 1.1109 109.99 -116.37 104.19 1.1112 IC C35 C36 C37 C38 1.5486 120.25 -49.68 114.29 1.5306 IC C38 C36 *C37 H7X 1.5306 114.29 120.09 110.67 1.1110 IC H7X C36 *C37 H7Y 1.1110 110.67 118.73 103.85 1.1110 IC C36 C37 C38 C39 1.5368 114.29 -175.31 112.39 1.6625 IC C39 C37 *C38 H8X 1.6625 112.39 125.03 111.00 1.1110 IC H8X C37 *C38 H8Y 1.1110 111.00 119.11 110.20 1.1104 IC C37 C38 C39 C310 1.5306 112.39 -70.93 114.13 1.5153 IC C310 C38 *C39 H9X 1.5153 114.13 -121.79 105.54 1.1110 IC H9X C38 *C39 H9Y 1.1110 105.54 -112.48 106.93 1.1109 IC C38 C39 C310 C311 1.6625 114.13 -159.26 114.48 1.5717 IC C311 C39 *C310 H10X 1.5717 114.48 -123.50 105.06 1.1117 IC H10X C39 *C310 H10Y 1.1117 105.06 -106.86 112.47 1.1116 IC C39 C310 C311 C312 1.5153 114.48 -71.88 118.27 1.5909 IC C312 C310 *C311 H11X 1.5909 118.27 -130.45 105.63 1.1107 IC H11X C310 *C311 H11Y 1.1107 105.63 -112.51 105.79 1.1113 IC C310 C311 C312 C313 1.5717 118.27 168.05 115.70 1.5434 IC C313 C311 *C312 H12X 1.5434 115.70 -124.69 106.80 1.1109 IC H12X C311 *C312 H12Y 1.1109 106.80 -115.23 106.21 1.1114 IC C311 C312 C313 C314 1.5909 115.70 -179.90 106.30 1.5984 IC C314 C312 *C313 H13X 1.5984 106.30 125.90 113.51 1.1113 IC H13X C312 *C313 H13Y 1.1113 113.51 113.08 105.32 1.1113 IC C312 C313 C314 C315 1.5434 106.30 -173.09 113.30 1.5317 IC C315 C313 *C314 H14X 1.5317 113.30 -118.71 112.10 1.1114 IC H14X C313 *C314 H14Y 1.1114 112.10 -117.61 110.72 1.1104 IC C313 C314 C315 H15X 1.5984 113.30 38.53 114.00 1.1117 IC H15X C314 *C315 H15Y 1.1117 114.00 122.60 103.30 1.1109 IC H15X C314 *C315 H15Z 1.1117 114.00 -119.17 112.56 1.1108 RESI OSPE 0.00 ! 1-palmytoil-2-oleoyl-sn-glycero-3-Phosphatidylethanolamine (jun07_1d_0.09 ester charges) ! ! (June, 2010 Kunal Pandit) ! ! Oleyl - CH2 ! | ! Sapienyl- 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 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 CEL1 -0.15 ! | ATOM H9X HEL1 0.15 ! H9X ---C39 GROUP ! || (CIS) 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 H16T ! 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 table from IC generate, geometry is optimized IC HN1 C12 *N HN2 1.0404 106.34 113.99 106.80 1.0405 IC HN1 C12 *N HN3 1.0404 106.34 -126.93 118.51 1.0401 IC HN1 N C12 C11 1.0404 106.34 65.98 109.57 1.5189 IC C11 N *C12 H12A 1.5189 109.57 -124.87 113.96 1.1106 IC H12A N *C12 H12B 1.1106 113.96 -116.01 108.13 1.1113 IC N C12 C11 O12 1.4532 109.57 -91.00 111.09 1.4004 IC O12 C12 *C11 H11A 1.4004 111.09 -120.66 102.68 1.1106 IC H11A C12 *C11 H11B 1.1106 102.68 -118.87 114.36 1.1110 IC C12 C11 O12 P 1.5189 111.09 -94.89 122.55 1.5678 IC C11 O12 P O11 1.4004 122.55 -97.36 102.05 1.5777 IC O11 O12 *P O13 1.5777 102.05 -118.18 105.42 1.4559 IC O11 O12 *P O14 1.5777 102.05 115.61 112.94 1.5066 IC O12 P O11 C1 1.5678 102.05 -32.17 120.35 1.4391 IC P O11 C1 C2 1.5777 120.35 133.40 113.82 1.5437 IC C2 O11 *C1 HA 1.5437 113.82 -116.79 109.98 1.1104 IC HA O11 *C1 HB 1.1104 109.98 -116.24 109.93 1.1109 IC O11 C1 C2 O21 1.4391 113.82 59.55 105.26 1.4954 IC O21 C1 *C2 C3 1.4954 105.26 -118.34 113.34 1.5094 IC C3 C1 *C2 HS 1.5094 113.34 -123.85 103.48 1.1108 IC C1 C2 O21 C21 1.5437 105.26 79.30 114.36 1.2853 IC C2 O21 C21 C22 1.4954 114.36 175.69 103.31 1.5206 IC C22 O21 *C21 O22 1.5206 103.31 176.88 126.70 1.1735 IC O21 C21 C22 C23 1.2853 103.31 -139.28 107.70 1.5451 IC C23 C21 *C22 H2R 1.5451 107.70 -123.93 108.08 1.1109 IC H2R C21 *C22 H2S 1.1109 108.08 -118.18 111.84 1.1106 IC C1 C2 C3 O31 1.5437 113.34 -171.03 110.16 1.4822 IC O31 C2 *C3 HX 1.4822 110.16 -133.56 114.42 1.1115 IC HX C2 *C3 HY 1.1115 114.42 -115.92 105.00 1.1101 IC C2 C3 O31 C31 1.5094 110.16 -127.22 112.79 1.3758 IC C3 O31 C31 C32 1.4822 112.79 171.14 112.83 1.5026 IC C32 O31 *C31 O32 1.5026 112.83 179.53 119.25 1.2029 IC O31 C31 C32 C33 1.3758 112.83 -179.03 110.92 1.5498 IC C33 C31 *C32 H2X 1.5498 110.92 114.27 108.67 1.1109 IC H2X C31 *C32 H2Y 1.1109 108.67 120.62 109.24 1.1107 IC C21 C22 C23 C24 1.5206 107.70 66.12 113.81 1.5683 IC C24 C22 *C23 H3R 1.5683 113.81 -118.21 112.06 1.1116 IC H3R C22 *C23 H3S 1.1116 112.06 -120.09 108.20 1.1106 IC C22 C23 C24 C25 1.5451 113.81 61.56 110.87 1.5851 IC C25 C23 *C24 H4R 1.5851 110.87 -124.43 111.86 1.1106 IC H4R C23 *C24 H4S 1.1106 111.86 -114.23 112.18 1.1111 IC C23 C24 C25 C26 1.5683 110.87 158.22 112.90 1.5880 IC C26 C24 *C25 H5R 1.5880 112.90 -119.61 110.88 1.1110 IC H5R C24 *C25 H5S 1.1110 110.88 -128.44 110.21 1.1106 IC C24 C25 C26 C27 1.5851 112.90 44.43 116.71 1.5441 IC C27 C25 *C26 H6R 1.5441 116.71 -127.96 111.27 1.1109 IC H6R C25 *C26 H6S 1.1109 111.27 -113.35 108.47 1.1107 IC C25 C26 C27 C28 1.5880 116.71 169.49 114.17 1.5757 IC C28 C26 *C27 H7R 1.5757 114.17 -121.65 108.14 1.1111 IC H7R C26 *C27 H7S 1.1111 108.14 -116.38 112.13 1.1110 IC C26 C27 C28 C29 1.5441 114.17 -68.77 111.18 1.5005 IC C29 C27 *C28 H8R 1.5005 111.18 -114.50 105.38 1.1106 IC H8R C27 *C28 H8S 1.1106 105.38 -114.72 104.33 1.1114 IC C27 C28 C29 C210 1.5757 111.18 -98.02 127.21 1.3150 IC C28 C29 C210 C211 1.5005 127.21 8.98 131.89 1.4783 IC C29 C210 C211 C212 1.3150 131.89 -93.02 109.57 1.5301 IC C212 C210 *C21 H11R 9.3700 13.49 -49.00 14.97 8.3675 IC H11R C210 *C21 H11S 8.3675 14.97 38.52 15.41 7.2148 IC C210 C211 C212 C213 1.4783 109.57 -70.77 112.58 1.5470 IC C213 C211 *C21 H12R 10.6209 0.59 -117.94 10.45 9.5304 IC H12R C211 *C21 H12S 9.5304 10.45 59.78 11.04 9.3936 IC C211 C212 C213 C214 1.5301 112.58 176.12 112.10 1.4804 IC C214 C212 *C21 H13R 11.8666 1.49 4.92 9.99 10.6271 IC H13R C212 *C21 H13S 10.6271 9.99 60.44 9.74 10.7583 IC C212 C213 C214 C215 1.5470 112.10 176.80 113.58 1.5562 IC C215 C213 *C21 H14R 13.1604 0.44 -102.12 8.41 11.9715 IC H14R C213 *C21 H14S 11.9715 8.41 57.65 8.66 11.9144 IC C213 C214 C215 C216 1.4804 113.58 174.37 112.69 1.4794 IC C216 C214 *C21 H15R 14.3827 1.04 26.85 7.96 13.0079 IC H15R C214 *C21 H15S 13.0079 7.96 62.35 7.48 13.3089 IC C31 C32 C33 C34 1.5026 110.92 -171.55 105.74 1.4894 IC C34 C32 *C33 H3X 1.4894 105.74 -122.53 113.04 1.1114 IC H3X C32 *C33 H3Y 1.1114 113.04 -127.30 111.94 1.1116 IC C32 C33 C34 C35 1.5498 105.74 158.44 113.31 1.5775 IC C35 C33 *C34 H4X 1.5775 113.31 129.09 117.98 1.1116 IC H4X C33 *C34 H4Y 1.1116 117.98 114.50 105.12 1.1110 IC C33 C34 C35 C36 1.4894 113.31 -178.41 117.04 1.5784 IC C36 C34 *C35 H5X 1.5784 117.04 -116.07 109.82 1.1105 IC H5X C34 *C35 H5Y 1.1105 109.82 -118.00 104.69 1.1105 IC C34 C35 C36 C37 1.5775 117.04 -75.56 108.42 1.5409 IC C37 C35 *C36 H6X 1.5409 108.42 124.40 109.51 1.1100 IC H6X C35 *C36 H6Y 1.1100 109.51 119.06 102.21 1.1112 IC C35 C36 C37 C38 1.5784 108.42 171.66 109.49 1.5256 IC C38 C36 *C37 H7X 1.5256 109.49 119.29 108.23 1.1107 IC H7X C36 *C37 H7Y 1.1107 108.23 129.15 104.13 1.1104 IC C36 C37 C38 C39 1.5409 109.49 172.55 110.52 1.5303 IC C39 C37 *C38 H8X 1.5303 110.52 121.46 114.78 1.1108 IC H8X C37 *C38 H8Y 1.1108 114.78 117.08 105.83 1.1113 IC C37 C38 C39 C310 1.5256 110.52 -156.58 120.38 1.3404 IC C39 C310 C311 C312 1.3404 128.10 153.38 113.65 1.5340 IC C312 C310 *C31 H11X 12.8073 5.95 54.44 10.00 11.5208 IC H11X C310 *C31 H11Y 11.5208 10.00 -50.11 11.30 11.0875 IC C310 C311 C312 C313 1.4972 113.65 -171.92 110.74 1.5242 IC C313 C311 *C31 H12X 13.6141 5.30 -163.85 3.73 13.3691 IC H12X C311 *C31 H12Y 13.3691 3.73 80.49 7.56 12.8850 IC C311 C312 C313 C314 1.5340 110.74 -168.86 112.68 1.5508 IC C314 C312 *C31 H13X 15.1222 4.50 37.34 8.94 13.5109 IC H13X C312 *C31 H13Y 13.5109 8.94 -47.26 9.39 13.3273 IC C312 C313 C314 C315 1.5242 112.68 176.45 110.39 1.5703 IC C315 C313 *C31 H14X 16.0024 3.61 163.96 4.53 15.4807 IC H14X C313 *C31 H14Y 15.4807 4.53 84.82 5.30 15.3606 IC C313 C314 C315 C316 1.5508 110.39 56.35 113.05 1.5309 IC C316 C314 *C31 H15X 15.6952 9.39 53.39 7.46 16.0051 IC H15X C314 *C31 H15Y 16.0051 7.46 -38.16 3.76 17.0537 IC C314 C315 C316 H16X 1.5703 113.05 47.86 111.32 1.1111 IC H16X C315 *C31 H16Y 15.6203 7.84 54.08 6.33 14.8463 IC C314 C315 C316 C317 1.5703 113.05 176.49 113.95 1.5795 IC C315 C316 C317 C318 1.5309 113.95 175.69 114.09 1.5595 IC HN1 C12 *N HN2 1.0404 106.34 113.99 106.80 1.0405 IC HN1 C12 *N HN3 1.0404 106.34 -126.93 118.51 1.0401 IC HN1 N C12 C11 1.0404 106.34 65.98 109.57 1.5189 IC C11 N *C12 H12A 1.5189 109.57 -124.87 113.96 1.1106 IC H12A N *C12 H12B 1.1106 113.96 -116.01 108.13 1.1113 IC N C12 C11 O12 1.4532 109.57 -91.00 111.09 1.4004 IC O12 C12 *C11 H11A 1.4004 111.09 -120.66 102.68 1.1106 IC H11A C12 *C11 H11B 1.1106 102.68 -118.87 114.36 1.1110 IC C12 C11 O12 P 1.5189 111.09 -94.89 122.55 1.5678 IC C11 O12 P O11 1.4004 122.55 -97.36 102.05 1.5777 IC O11 O12 *P O13 1.5777 102.05 -118.18 105.42 1.4559 IC O11 O12 *P O14 1.5777 102.05 115.61 112.94 1.5066 IC O12 P O11 C1 1.5678 102.05 -32.17 120.35 1.4391 IC P O11 C1 C2 1.5777 120.35 133.40 113.82 1.5437 IC C2 O11 *C1 HA 1.5437 113.82 -116.79 109.98 1.1104 IC HA O11 *C1 HB 1.1104 109.98 -116.24 109.93 1.1109 IC O11 C1 C2 C3 1.4391 113.82 -58.79 113.34 1.5094 IC C3 C1 *C2 O21 1.5094 113.34 118.34 105.26 1.4954 IC C3 C1 *C2 HS 1.5094 113.34 -123.85 103.48 1.1108 IC C1 C2 O21 C21 1.5437 105.26 79.30 114.36 1.2853 IC C2 O21 C21 C22 1.4954 114.36 175.69 103.31 1.5206 IC C22 O21 *C21 O22 1.5206 103.31 176.88 126.70 1.1735 IC O21 C21 C22 C23 1.2853 103.31 -139.28 107.70 1.5451 IC C23 C21 *C22 H2R 1.5451 107.70 -123.93 108.08 1.1109 IC H2R C21 *C22 H2S 1.1109 108.08 -118.18 111.84 1.1106 IC C1 C2 C3 O31 1.5437 113.34 -171.03 110.16 1.4822 IC O31 C2 *C3 HX 1.4822 110.16 -133.56 114.42 1.1115 IC HX C2 *C3 HY 1.1115 114.42 -115.92 105.00 1.1101 IC C2 C3 O31 C31 1.5094 110.16 -127.22 112.79 1.3758 IC C3 O31 C31 C32 1.4822 112.79 171.14 112.83 1.5026 IC C32 O31 *C31 O32 1.5026 112.83 179.53 119.25 1.2029 IC O31 C31 C32 C33 1.3758 112.83 -179.03 110.92 1.5498 IC C33 C31 *C32 H2X 1.5498 110.92 114.27 108.67 1.1109 IC H2X C31 *C32 H2Y 1.1109 108.67 120.62 109.24 1.1107 IC C21 C22 C23 C24 1.5206 107.70 66.12 113.81 1.5683 IC C24 C22 *C23 H3R 1.5683 113.81 -118.21 112.06 1.1116 IC H3R C22 *C23 H3S 1.1116 112.06 -120.09 108.20 1.1106 IC C22 C23 C24 C25 1.5451 113.81 61.56 110.87 1.5851 IC C25 C23 *C24 H4R 1.5851 110.87 -124.43 111.86 1.1106 IC H4R C23 *C24 H4S 1.1106 111.86 -114.23 112.18 1.1111 IC C23 C24 C25 C26 1.5683 110.87 158.22 112.90 1.5880 IC C26 C24 *C25 H5R 1.5880 112.90 -119.61 110.88 1.1110 IC H5R C24 *C25 H5S 1.1110 110.88 -128.44 110.21 1.1106 IC C24 C25 C26 C27 1.5851 112.90 44.43 116.71 1.5441 IC C27 C25 *C26 H6R 1.5441 116.71 -127.96 111.27 1.1109 IC H6R C25 *C26 H6S 1.1109 111.27 -113.35 108.47 1.1107 IC C25 C26 C27 C28 1.5880 116.71 169.49 114.17 1.5757 IC C28 C26 *C27 H7R 1.5757 114.17 -121.65 108.14 1.1111 IC H7R C26 *C27 H7S 1.1111 108.14 -116.38 112.13 1.1110 IC C26 C27 C28 C29 1.5441 114.17 -68.77 111.18 1.5005 IC C29 C27 *C28 H8R 1.5005 111.18 -114.50 105.38 1.1106 IC H8R C27 *C28 H8S 1.1106 105.38 -114.72 104.33 1.1114 IC C27 C28 C29 C210 1.5757 111.18 -98.02 127.21 1.3150 IC C210 C28 *C29 H9R 1.3150 127.21 -176.13 118.43 1.0995 IC C28 C29 C210 C211 1.5005 127.21 8.98 131.89 1.4783 IC C211 C29 *C210 H10R 1.4783 131.89 166.68 111.76 1.0998 IC C29 C210 C211 C212 1.3150 131.89 -93.02 109.57 1.5301 IC C212 C210 *C211 H11R 1.5301 109.57 -113.33 112.63 1.1108 IC H11R C210 *C211 H11S 1.1108 112.63 -120.21 113.73 1.1113 IC C210 C211 C212 C213 1.4783 109.57 -70.77 112.58 1.5470 IC C213 C211 *C212 H12R 1.5470 112.58 -121.08 109.36 1.1107 IC H12R C211 *C212 H12S 1.1107 109.36 -113.48 107.05 1.1114 IC C211 C212 C213 C214 1.5301 112.58 176.12 112.10 1.4804 IC C214 C212 *C213 H13R 1.4804 112.10 -114.96 106.41 1.1111 IC H13R C212 *C213 H13S 1.1111 106.41 -122.58 110.52 1.1105 IC C212 C213 C214 C215 1.5470 112.10 176.80 113.58 1.5562 IC C215 C213 *C214 H14R 1.5562 113.58 -124.82 110.07 1.1117 IC H14R C213 *C214 H14S 1.1117 110.07 -110.18 110.21 1.1107 IC C213 C214 C215 C216 1.4804 113.58 174.37 112.69 1.4794 IC C216 C214 *C215 H15R 1.4794 112.69 -120.63 100.31 1.1108 IC H15R C214 *C215 H15S 1.1108 100.31 -119.13 108.76 1.1113 IC C214 C215 C216 H16R 1.5562 112.69 -70.47 109.45 1.1118 IC H16R C215 *C216 H16S 1.1118 109.45 -119.27 117.08 1.1114 IC H16R C215 *C216 H16T 1.1118 109.45 111.51 112.83 1.1111 IC C31 C32 C33 C34 1.5026 110.92 -171.55 105.74 1.4894 IC C34 C32 *C33 H3X 1.4894 105.74 -122.53 113.04 1.1114 IC H3X C32 *C33 H3Y 1.1114 113.04 -127.30 111.94 1.1116 IC C32 C33 C34 C35 1.5498 105.74 158.44 113.31 1.5775 IC C35 C33 *C34 H4X 1.5775 113.31 129.09 117.98 1.1116 IC H4X C33 *C34 H4Y 1.1116 117.98 114.50 105.12 1.1110 IC C33 C34 C35 C36 1.4894 113.31 -178.41 117.04 1.5784 IC C36 C34 *C35 H5X 1.5784 117.04 -116.07 109.82 1.1105 IC H5X C34 *C35 H5Y 1.1105 109.82 -118.00 104.69 1.1105 IC C34 C35 C36 C37 1.5775 117.04 -75.56 108.42 1.5409 IC C37 C35 *C36 H6X 1.5409 108.42 124.40 109.51 1.1100 IC H6X C35 *C36 H6Y 1.1100 109.51 119.06 102.21 1.1112 IC C35 C36 C37 C38 1.5784 108.42 171.66 109.49 1.5256 IC C38 C36 *C37 H7X 1.5256 109.49 119.29 108.23 1.1107 IC H7X C36 *C37 H7Y 1.1107 108.23 129.15 104.13 1.1104 IC C36 C37 C38 C39 1.5409 109.49 172.55 110.52 1.5303 IC C39 C37 *C38 H8X 1.5303 110.52 121.46 114.78 1.1108 IC H8X C37 *C38 H8Y 1.1108 114.78 117.08 105.83 1.1113 IC C37 C38 C39 C310 1.5256 110.52 -156.58 120.38 1.3404 IC C310 C38 *C39 H9X 1.3404 120.38 -170.76 120.04 1.0998 IC C38 C39 C310 C311 1.5303 120.38 6.62 128.10 1.4972 IC C311 C39 *C310 H10X 1.4972 128.10 179.88 115.30 1.0995 IC C39 C310 C311 C312 1.3404 128.10 153.38 113.65 1.5340 IC C312 C310 *C311 H11X 1.5340 113.65 120.38 109.64 1.1104 IC H11X C310 *C311 H11Y 1.1104 109.64 125.44 113.60 1.1114 IC C310 C311 C312 C313 1.4972 113.65 -171.92 110.74 1.5242 IC C313 C311 *C312 H12X 1.5242 110.74 -115.22 107.62 1.1108 IC H12X C311 *C312 H12Y 1.1108 107.62 -125.34 111.30 1.1113 IC C311 C312 C313 C314 1.5340 110.74 -168.86 112.68 1.5508 IC C314 C312 *C313 H13X 1.5508 112.68 123.52 109.69 1.1106 IC H13X C312 *C313 H13Y 1.1106 109.69 112.67 112.39 1.1110 IC C312 C313 C314 C315 1.5242 112.68 176.45 110.39 1.5703 IC C315 C313 *C314 H14X 1.5703 110.39 -127.56 109.72 1.1105 IC H14X C313 *C314 H14Y 1.1105 109.72 -118.49 110.40 1.1107 IC C313 C314 C315 C316 1.5508 110.39 56.35 113.05 1.5309 IC C316 C314 *C315 H15X 1.5309 113.05 -121.73 109.73 1.1114 IC H15X C314 *C315 H15Y 1.1114 109.73 -118.09 109.07 1.1114 IC C314 C315 C316 C317 1.5703 113.05 176.49 113.95 1.5795 IC C317 C315 *C316 H16X 1.5795 113.95 -128.63 111.32 1.1111 IC H16X C315 *C316 H16Y 1.1111 111.32 -126.51 101.03 1.1111 IC C315 C316 C317 C318 1.5309 113.95 175.69 114.09 1.5595 IC C318 C316 *C317 H17X 1.5595 114.09 -127.09 112.35 1.1107 IC H17X C316 *C317 H17Y 1.1107 112.35 -118.73 101.41 1.1111 IC C316 C317 C318 H18X 1.5795 114.09 55.80 106.86 1.1112 IC H18X C317 *C318 H18Y 1.1112 106.86 123.78 110.51 1.1113 IC H18X C317 *C318 H18Z 1.1112 106.86 -116.14 106.87 1.1105 RESI PSPG -1.00 ! PG-16:0/16:1 ! (June, 2010 Kunal Pandit) ! ! Palmytoil - CH2 ! | ! Sapienyl- 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 -0.66 ! | ATOM HO3 HOL 0.43 ! H13B--C13---OC3--HO3 GROUP ! | ATOM C12 CTL1 0.14 ! | ATOM H12A HAL1 0.09 ! | ATOM OC2 OHL -0.66 ! H12A--C12---OC2--HO2 ATOM HO2 HOL 0.43 ! | GROUP ! | alpha5 ATOM C11 CTL2 -0.08 ! | ATOM H11A HAL2 0.09 ! H11A--C11---H11B ATOM H11B HAL2 0.09 ! | alpha4 ATOM P PL 1.50 ! (-) O13 O12 ATOM O13 O2L -0.78 ! \ / alpha3 ATOM O14 O2L -0.78 ! P (+) ATOM O11 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 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 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 H16T ! 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, geometry is guessed IC O12 C11 C12 C13 1.4509 114.21 165.56 117.48 1.5704 IC O12 C11 C12 OC2 1.4509 114.21 -73.69 110.87 1.4782 IC C11 C12 C13 OC3 1.5204 117.48 -61.28 112.21 1.4532 IC OC2 C12 C13 OC3 1.4782 105.03 174.98 112.21 1.4532 IC C12 C11 O12 P 1.5204 114.21 -92.56 121.65 1.6004 IC C11 O12 P O11 1.4509 121.65 -47.76 105.22 1.6251 IC O11 O12 *P O13 1.6251 105.22 -115.08 110.24 1.4953 IC O11 O12 *P O14 1.6251 105.22 115.98 108.20 1.4712 IC O12 P O11 C1 1.6004 105.22 98.75 114.06 1.4856 IC P O11 C1 C2 1.6251 114.06 -166.06 109.38 1.4913 IC C2 O11 *C1 HA 1.4913 109.38 -108.65 107.97 1.1116 IC HA O11 *C1 HB 1.1116 107.97 -129.35 122.45 1.1106 IC O11 C1 C2 O21 1.4856 109.38 -78.70 111.99 1.4830 IC O21 C1 *C2 C3 1.4830 111.99 -126.22 112.96 1.5836 IC C3 C1 *C2 HS 1.5836 112.96 -114.71 112.27 1.1110 IC C1 C2 O21 C21 1.4913 111.99 156.97 118.33 1.2837 IC C2 O21 C21 C22 1.4830 118.33 -175.15 106.26 1.5296 IC C22 O21 *C21 O22 1.5296 106.26 177.78 128.83 1.2139 IC O21 C21 C22 C23 1.2837 106.26 -65.42 111.80 1.5340 IC C23 C21 *C22 H2R 1.5340 111.80 -123.52 110.15 1.1118 IC H2R C21 *C22 H2S 1.1118 110.15 -114.43 113.12 1.1108 IC C1 C2 C3 O31 1.4913 112.96 67.86 110.41 1.4280 IC O31 C2 *C3 HX 1.4280 110.41 -117.67 110.41 1.1106 IC HX C2 *C3 HY 1.1106 110.41 -116.34 104.49 1.1106 IC C2 C3 O31 C31 1.5836 110.41 158.38 111.76 1.3559 IC C3 O31 C31 C32 1.4280 111.76 173.15 111.04 1.5651 IC C32 O31 *C31 O32 1.5651 111.04 -178.50 125.22 1.2028 IC O31 C31 C32 C33 1.3559 111.04 136.55 111.38 1.5412 IC C33 C31 *C32 H2X 1.5412 111.38 115.03 113.20 1.1108 IC H2X C31 *C32 H2Y 1.1108 113.20 123.96 111.62 1.1110 IC C21 C22 C23 C24 1.5296 111.80 -74.89 116.02 1.5995 IC C24 C22 *C23 H3R 1.5995 116.02 -116.95 110.31 1.1115 IC H3R C22 *C23 H3S 1.1115 110.31 -117.60 113.33 1.1109 IC C22 C23 C24 C25 1.5340 116.02 -58.62 114.95 1.5046 IC C25 C23 *C24 H4R 1.5046 114.95 -126.86 112.82 1.1113 IC H4R C23 *C24 H4S 1.1113 112.82 -107.67 103.55 1.1100 IC C23 C24 C25 C26 1.5995 114.95 -167.81 111.59 1.5208 IC C26 C24 *C25 H5R 1.5208 111.59 -121.19 103.95 1.1114 IC H5R C24 *C25 H5S 1.1114 103.95 -106.49 111.36 1.1104 IC C24 C25 C26 C27 1.5046 111.59 92.34 113.87 1.6002 IC C27 C25 *C26 H6R 1.6002 113.87 -124.06 120.25 1.1102 IC H6R C25 *C26 H6S 1.1102 120.25 -120.61 109.89 1.1105 IC C25 C26 C27 C28 1.5208 113.87 91.52 112.36 1.5242 IC C28 C26 *C27 H7R 1.5242 112.36 -129.80 108.86 1.1107 IC H7R C26 *C27 H7S 1.1107 108.86 -110.77 103.17 1.1108 IC C26 C27 C28 C29 1.6002 112.36 172.49 113.33 1.4719 IC C29 C27 *C28 H8R 1.4719 113.33 -131.49 112.98 1.1109 IC H8R C27 *C28 H8S 1.1109 112.98 -112.64 102.49 1.1107 IC C27 C28 C29 C210 1.5242 113.33 -160.05 124.09 1.3612 IC C28 C29 C210 C211 1.4719 124.09 -10.52 119.71 1.5230 IC C29 C210 C211 C212 1.3612 119.71 -129.35 115.15 1.5486 IC C212 C210 *C21 H11R 10.9816 12.98 -54.14 11.91 10.5136 IC H11R C210 *C21 H11S 10.5136 11.91 29.71 13.14 9.2040 IC C210 C211 C212 C213 1.5230 115.15 150.63 113.58 1.5610 IC C213 C211 *C21 H12R 10.8752 13.53 55.19 10.71 10.7787 IC H12R C211 *C21 H12S 10.7787 10.71 -21.35 5.19 12.0435 IC C211 C212 C213 C214 1.5486 113.58 -177.85 108.65 1.5785 IC C214 C212 *C21 H13R 12.0708 11.50 -50.86 11.35 11.1970 IC H13R C212 *C21 H13S 11.1970 11.35 33.70 12.01 10.0356 IC C212 C213 C214 C215 1.5610 108.65 -68.84 114.63 1.5299 IC C215 C213 *C21 H14R 13.4505 2.18 21.52 9.58 12.1585 IC H14R C213 *C21 H14S 12.1585 9.58 -52.45 9.12 12.0759 IC C213 C214 C215 C216 1.5785 114.63 -42.96 118.96 1.5637 IC C216 C214 *C21 H15R 13.8226 8.92 81.01 0.88 14.2156 IC H15R C214 *C21 H15S 14.2156 0.88 -148.05 6.36 13.7224 IC C31 C32 C33 C34 1.5651 111.38 -63.42 115.22 1.5491 IC C34 C32 *C33 H3X 1.5491 115.22 -125.27 107.87 1.1109 IC H3X C32 *C33 H3Y 1.1109 107.87 -105.68 108.54 1.1108 IC C32 C33 C34 C35 1.5412 115.22 -155.96 112.59 1.4766 IC C35 C33 *C34 H4X 1.4766 112.59 -134.43 113.31 1.1104 IC H4X C33 *C34 H4Y 1.1104 113.31 -114.78 108.67 1.1104 IC C33 C34 C35 C36 1.5491 112.59 -70.29 110.90 1.5777 IC C36 C34 *C35 H5X 1.5777 110.90 -112.47 110.51 1.1104 IC H5X C34 *C35 H5Y 1.1104 110.51 -125.12 122.47 1.1114 IC C34 C35 C36 C37 1.4766 110.90 -174.16 116.43 1.4425 IC C37 C35 *C36 H6X 1.4425 116.43 -133.72 116.59 1.1108 IC H6X C35 *C36 H6Y 1.1108 116.59 -112.44 101.91 1.1110 IC C35 C36 C37 C38 1.5777 116.43 67.71 115.60 1.5665 IC C38 C36 *C37 H7X 1.5665 115.60 117.40 108.66 1.1104 IC H7X C36 *C37 H7Y 1.1104 108.66 119.92 108.24 1.1115 IC C36 C37 C38 C39 1.4425 115.60 174.91 112.85 1.5424 IC C39 C37 *C38 H8X 1.5424 112.85 -112.21 104.00 1.1108 IC H8X C37 *C38 H8Y 1.1108 104.00 -115.84 111.16 1.1104 IC C37 C38 C39 C310 1.5665 112.85 179.65 109.95 1.5726 IC C38 C39 C310 C311 1.5424 109.95 174.69 114.71 1.5266 IC C39 C310 C311 C312 1.5726 114.71 -179.58 111.40 1.5149 IC C312 C310 *C31 H11X 12.2522 4.09 153.02 6.18 11.6291 IC H11X C310 *C31 H11Y 11.6291 6.18 83.52 6.96 11.6944 IC C310 C311 C312 C313 1.5266 111.40 70.34 113.13 1.5947 IC C313 C311 *C31 H12X 12.2869 11.76 47.84 4.81 13.2869 IC H12X C311 *C31 H12Y 13.2869 4.81 5.40 10.14 11.9759 IC C311 C312 C313 C314 1.5149 113.13 178.91 112.17 1.5328 IC C314 C312 *C31 H13X 13.4078 10.40 -22.32 9.96 11.3051 IC H13X C312 *C31 H13Y 11.3051 9.96 -31.97 9.67 12.5554 IC C312 C313 C314 C315 1.5947 112.17 -166.34 107.41 1.5628 IC C315 C313 *C31 H14X 13.8124 8.69 82.06 3.73 14.2934 IC H14X C313 *C31 H14Y 14.2934 3.73 -23.40 9.13 13.2083 IC C313 C314 C315 C316 1.5328 107.41 -171.11 113.26 1.5900 IC C316 C314 *C31 H15X 14.9340 8.70 -21.04 9.21 12.9675 IC H15X C314 *C31 H15Y 12.9675 9.21 -37.12 8.69 14.1806 IC C314 C315 C316 H16X 1.5628 113.26 -73.48 109.62 1.1109 IC H16X C315 *C31 H16Y 15.8865 3.11 -55.14 7.35 15.1677 IC H16X C315 *C31 H16Z 15.8865 3.11 -5.74 8.18 14.6885 IC OC3 C12 *C13 H13A 1.4532 112.21 129.28 111.82 1.1101 IC OC3 C12 *C13 H13B 1.4532 112.21 -118.99 108.98 1.1107 IC C12 C13 OC3 HO3 1.5704 112.21 141.02 102.28 0.9599 IC OC3 C13 C12 C11 1.4532 112.21 -61.28 117.48 1.5204 IC C11 C13 *C12 OC2 1.5204 117.48 -123.75 105.03 1.4782 IC OC2 C13 *C12 H12A 1.4782 105.03 -113.86 103.70 1.1104 IC C13 C12 OC2 HO2 1.5704 105.03 -132.36 107.09 0.9594 IC C13 C12 C11 O12 1.5704 117.48 165.56 114.21 1.4509 IC O12 C12 *C11 H11A 1.4509 114.21 -120.96 108.64 1.1109 IC H11A C12 *C11 H11B 1.1109 108.64 -105.17 114.83 1.1114 IC C12 C11 O12 P 1.5204 114.21 -92.56 121.65 1.6004 IC C11 O12 P O11 1.4509 121.65 -47.76 105.22 1.6251 IC O11 O12 *P O13 1.6251 105.22 -115.08 110.24 1.4953 IC O11 O12 *P O14 1.6251 105.22 115.98 108.20 1.4712 IC O12 P O11 C1 1.6004 105.22 98.75 114.06 1.4856 IC P O11 C1 C2 1.6251 114.06 -166.06 109.38 1.4913 IC C2 O11 *C1 HA 1.4913 109.38 -108.65 107.97 1.1116 IC HA O11 *C1 HB 1.1116 107.97 -129.35 122.45 1.1106 IC O11 C1 C2 C3 1.4856 109.38 155.08 112.96 1.5836 IC C3 C1 *C2 O21 1.5836 112.96 126.22 111.99 1.4830 IC C3 C1 *C2 HS 1.5836 112.96 -114.71 112.27 1.1110 IC C1 C2 O21 C21 1.4913 111.99 156.97 118.33 1.2837 IC C2 O21 C21 C22 1.4830 118.33 -175.15 106.26 1.5296 IC C22 O21 *C21 O22 1.5296 106.26 177.78 128.83 1.2139 IC O21 C21 C22 C23 1.2837 106.26 -65.42 111.80 1.5340 IC C23 C21 *C22 H2R 1.5340 111.80 -123.52 110.15 1.1118 IC H2R C21 *C22 H2S 1.1118 110.15 -114.43 113.12 1.1108 IC C1 C2 C3 O31 1.4913 112.96 67.86 110.41 1.4280 IC O31 C2 *C3 HX 1.4280 110.41 -117.67 110.41 1.1106 IC HX C2 *C3 HY 1.1106 110.41 -116.34 104.49 1.1106 IC C2 C3 O31 C31 1.5836 110.41 158.38 111.76 1.3559 IC C3 O31 C31 C32 1.4280 111.76 173.15 111.04 1.5651 IC C32 O31 *C31 O32 1.5651 111.04 -178.50 125.22 1.2028 IC O31 C31 C32 C33 1.3559 111.04 136.55 111.38 1.5412 IC C33 C31 *C32 H2X 1.5412 111.38 115.03 113.20 1.1108 IC H2X C31 *C32 H2Y 1.1108 113.20 123.96 111.62 1.1110 IC C21 C22 C23 C24 1.5296 111.80 -74.89 116.02 1.5995 IC C24 C22 *C23 H3R 1.5995 116.02 -116.95 110.31 1.1115 IC H3R C22 *C23 H3S 1.1115 110.31 -117.60 113.33 1.1109 IC C22 C23 C24 C25 1.5340 116.02 -58.62 114.95 1.5046 IC C25 C23 *C24 H4R 1.5046 114.95 -126.86 112.82 1.1113 IC H4R C23 *C24 H4S 1.1113 112.82 -107.67 103.55 1.1100 IC C23 C24 C25 C26 1.5995 114.95 -167.81 111.59 1.5208 IC C26 C24 *C25 H5R 1.5208 111.59 -121.19 103.95 1.1114 IC H5R C24 *C25 H5S 1.1114 103.95 -106.49 111.36 1.1104 IC C24 C25 C26 C27 1.5046 111.59 92.34 113.87 1.6002 IC C27 C25 *C26 H6R 1.6002 113.87 -124.06 120.25 1.1102 IC H6R C25 *C26 H6S 1.1102 120.25 -120.61 109.89 1.1105 IC C25 C26 C27 C28 1.5208 113.87 91.52 112.36 1.5242 IC C28 C26 *C27 H7R 1.5242 112.36 -129.80 108.86 1.1107 IC H7R C26 *C27 H7S 1.1107 108.86 -110.77 103.17 1.1108 IC C26 C27 C28 C29 1.6002 112.36 172.49 113.33 1.4719 IC C29 C27 *C28 H8R 1.4719 113.33 -131.49 112.98 1.1109 IC H8R C27 *C28 H8S 1.1109 112.98 -112.64 102.49 1.1107 IC C27 C28 C29 C210 1.5242 113.33 -160.05 124.09 1.3612 IC C210 C28 *C29 H9R 1.3612 124.09 173.62 116.31 1.0997 IC C28 C29 C210 C211 1.4719 124.09 -10.52 119.71 1.5230 IC C211 C29 *C210 H10R 1.5230 119.71 -169.05 121.07 1.1002 IC C29 C210 C211 C212 1.3612 119.71 -129.35 115.15 1.5486 IC C212 C210 *C211 H11R 1.5486 115.15 -124.35 112.65 1.1114 IC H11R C210 *C211 H11S 1.1114 112.65 -119.37 120.31 1.1110 IC C210 C211 C212 C213 1.5230 115.15 150.63 113.58 1.5610 IC C213 C211 *C212 H12R 1.5610 113.58 -114.24 101.75 1.1110 IC H12R C211 *C212 H12S 1.1110 101.75 -112.62 114.50 1.1109 IC C211 C212 C213 C214 1.5486 113.58 -177.85 108.65 1.5785 IC C214 C212 *C213 H13R 1.5785 108.65 -115.14 109.89 1.1112 IC H13R C212 *C213 H13S 1.1112 109.89 -119.96 126.15 1.1107 IC C212 C213 C214 C215 1.5610 108.65 -68.84 114.63 1.5299 IC C215 C213 *C214 H14R 1.5299 114.63 125.97 117.34 1.1106 IC H14R C213 *C214 H14S 1.1106 117.34 115.82 107.25 1.1106 IC C213 C214 C215 C216 1.5785 114.63 -42.96 118.96 1.5637 IC C216 C214 *C215 H15R 1.5637 118.96 -124.91 108.26 1.1110 IC H15R C214 *C215 H15S 1.1110 108.26 -118.61 110.50 1.1110 IC C214 C215 C216 H16R 1.5299 118.96 173.57 108.10 1.1109 IC H16R C215 *C216 H16S 1.1109 108.10 -118.04 116.31 1.1111 IC H16R C215 *C216 H16T 1.1109 108.10 115.60 116.71 1.1117 IC C31 C32 C33 C34 1.5651 111.38 -63.42 115.22 1.5491 IC C34 C32 *C33 H3X 1.5491 115.22 -125.27 107.87 1.1109 IC H3X C32 *C33 H3Y 1.1109 107.87 -105.68 108.54 1.1108 IC C32 C33 C34 C35 1.5412 115.22 -155.96 112.59 1.4766 IC C35 C33 *C34 H4X 1.4766 112.59 -134.43 113.31 1.1104 IC H4X C33 *C34 H4Y 1.1104 113.31 -114.78 108.67 1.1104 IC C33 C34 C35 C36 1.5491 112.59 -70.29 110.90 1.5777 IC C36 C34 *C35 H5X 1.5777 110.90 -112.47 110.51 1.1104 IC H5X C34 *C35 H5Y 1.1104 110.51 -125.12 122.47 1.1114 IC C34 C35 C36 C37 1.4766 110.90 -174.16 116.43 1.4425 IC C37 C35 *C36 H6X 1.4425 116.43 -133.72 116.59 1.1108 IC H6X C35 *C36 H6Y 1.1108 116.59 -112.44 101.91 1.1110 IC C35 C36 C37 C38 1.5777 116.43 67.71 115.60 1.5665 IC C38 C36 *C37 H7X 1.5665 115.60 117.40 108.66 1.1104 IC H7X C36 *C37 H7Y 1.1104 108.66 119.92 108.24 1.1115 IC C36 C37 C38 C39 1.4425 115.60 174.91 112.85 1.5424 IC C39 C37 *C38 H8X 1.5424 112.85 -112.21 104.00 1.1108 IC H8X C37 *C38 H8Y 1.1108 104.00 -115.84 111.16 1.1104 IC C37 C38 C39 C310 1.5665 112.85 179.65 109.95 1.5726 IC C310 C38 *C39 H9X 1.5726 109.95 -111.46 106.98 1.1111 IC H9X C38 *C39 H9Y 1.1111 106.98 -126.65 118.05 1.1107 IC C38 C39 C310 C311 1.5424 109.95 174.69 114.71 1.5266 IC C311 C39 *C310 H10X 1.5266 114.71 -123.56 108.17 1.1108 IC H10X C39 *C310 H10Y 1.1108 108.17 -117.87 107.18 1.1116 IC C39 C310 C311 C312 1.5726 114.71 -179.58 111.40 1.5149 IC C312 C310 *C311 H11X 1.5149 111.40 -119.72 105.00 1.1114 IC H11X C310 *C311 H11Y 1.1114 105.00 -117.51 115.97 1.1105 IC C310 C311 C312 C313 1.5266 111.40 70.34 113.13 1.5947 IC C313 C311 *C312 H12X 1.5947 113.13 131.55 112.69 1.1108 IC H12X C311 *C312 H12Y 1.1108 112.69 116.69 109.34 1.1111 IC C311 C312 C313 C314 1.5149 113.13 178.91 112.17 1.5328 IC C314 C312 *C313 H13X 1.5328 112.17 133.76 111.53 1.1106 IC H13X C312 *C313 H13Y 1.1106 111.53 103.52 101.22 1.1114 IC C312 C313 C314 C315 1.5947 112.17 -166.34 107.41 1.5628 IC C315 C313 *C314 H14X 1.5628 107.41 124.18 110.43 1.1107 IC H14X C313 *C314 H14Y 1.1107 110.43 119.98 113.93 1.1110 IC C313 C314 C315 C316 1.5328 107.41 -171.11 113.26 1.5900 IC C316 C314 *C315 H15X 1.5900 113.26 111.62 106.71 1.1112 IC H15X C314 *C315 H15Y 1.1112 106.71 119.51 111.74 1.1110 IC C314 C315 C316 H16X 1.5628 113.26 -73.48 109.62 1.1109 IC H16X C315 *C316 H16Y 1.1109 109.62 -123.41 115.43 1.1108 IC H16X C315 *C316 H16Z 1.1109 109.62 119.08 108.61 1.1113 RESI IPPC 0.00 ! 14-methyl pentadecanoic acid and palmitic acid with PC headgroup ! ! 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 CTL1 -0.09 ! | | ATOM H14R HAL1 0.09 ! H14R---C214-- H16R ATOM C216 CTL3 -0.27 ! | | / ATOM H16R HAL3 0.09 ! | C216--H16S | ATOM H16S HAL3 0.09 ! | | ATOM H16T HAL3 0.09 ! | | | GROUP ! | H16T ATOM C215 CTL3 -0.27 ! | | ATOM H15R HAL3 0.09 ! H15R---C215--H15S ATOM H15S HAL3 0.09 ! | | ATOM H15T HAL3 0.09 ! H15T | 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 C216 C214 C215 BOND C215 H15R C215 H15S C215 H15T 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 ! Polar head (angle names from Sundaralingam) IC C2 C1 O11 P 1.5440 110.61 177.94 117.00 1.5815 IC C1 O11 P O12 1.4329 117.00 -65.03 103.02 1.5888 IC O11 O12 *P O13 1.5815 103.02 -117.16 107.52 1.4800 IC O11 O12 *P O14 1.5815 103.02 117.64 106.67 1.4804 IC O11 P O12 C11 1.5815 103.02 165.83 118.57 1.4229 IC O12 C12 *C11 H11A 1.4229 108.54 -118.43 109.15 1.1128 IC O12 C12 *C11 H11B 1.4229 108.54 123.01 113.14 1.1135 IC P O12 C11 C12 1.5888 118.57 65.71 108.54 1.5421 IC N C11 *C12 H12A 1.5218 116.67 119.58 104.69 1.0973 IC N C11 *C12 H12B 1.5218 116.67 -127.82 108.90 1.0788 IC O12 C11 C12 N 1.4229 108.54 -128.09 116.67 1.5218 IC C11 C12 N C13 1.5421 116.67 178.75 109.65 1.4975 IC C12 C13 *N C14 1.5218 109.65 117.57 107.83 1.5030 IC C12 C13 *N C15 1.5218 109.65 -122.44 111.03 1.4955 IC O11 C1 C2 C3 1.4329 110.61 56.66 111.41 1.5598 IC C1 C2 C3 O31 1.5440 111.41 66.59 110.61 1.4439 IC C1 C3 *C2 O21 1.5440 111.41 -119.92 112.55 1.4386 IC O11 C2 *C1 HA 1.4329 110.61 121.99 107.69 1.1162 IC O11 C2 *C1 HB 1.4329 110.61 -121.13 107.38 1.1172 IC O21 C1 *C2 HS 1.4386 106.80 118.56 107.31 1.1155 IC O31 C2 *C3 HX 1.4439 110.61 -121.09 106.51 1.1169 IC O31 C2 *C3 HY 1.4439 110.61 122.29 109.97 1.1114 IC C1 C2 O21 C21 1.5440 106.80 172.86 116.04 1.3143 IC C2 O21 C21 C22 1.4386 116.04 170.45 108.50 1.5279 IC O21 C21 C22 C23 1.3143 108.50 -73.81 111.99 1.5471 IC C22 O21 *C21 O22 1.5279 108.50 179.35 126.50 1.2177 IC C21 C22 C23 C24 1.5279 111.99 165.39 113.18 1.5372 IC C22 C23 C24 C25 1.5471 113.18 56.95 113.80 1.5365 IC C23 C24 C25 C26 1.5372 113.80 170.70 113.64 1.5385 IC C24 C25 C26 C27 1.5365 113.64 60.20 114.05 1.5367 IC C25 C26 C27 C28 1.5385 114.05 176.20 112.34 1.5355 IC C26 C27 C28 C29 1.5367 112.34 176.30 113.02 1.5353 IC C27 C28 C29 C210 1.5355 113.02 -179.85 112.36 1.5352 IC C28 C29 C210 C211 1.5353 112.36 177.09 112.99 1.5359 IC C29 C210 C211 C212 1.5352 112.99 179.47 112.29 1.5355 IC C210 C211 C212 C213 1.5359 112.29 169.44 115.50 1.5422 IC C211 C212 C213 C214 1.5355 115.50 67.02 115.75 1.5456 IC C212 C213 C214 C215 1.5422 115.75 -90.47 112.50 1.5385 IC C212 C213 C214 C216 1.5422 115.75 146.98 110.57 1.5388 IC C2 C3 O31 C31 1.5598 110.61 -167.95 113.85 1.3247 IC C3 O31 C31 C32 1.4439 113.85 178.20 109.08 1.5271 IC O31 C31 C32 C33 1.3247 109.08 88.08 111.58 1.5458 IC C32 O31 *C31 O32 1.5271 109.08 179.11 125.88 1.2171 IC C31 C32 C33 C34 1.5271 111.58 -176.50 113.53 1.5370 IC C32 C33 C34 C35 1.5458 113.53 65.92 113.17 1.5369 IC C33 C34 C35 C36 1.5370 113.17 173.97 114.01 1.5376 IC C34 C35 C36 C37 1.5369 114.01 -66.39 113.55 1.5357 IC C35 C36 C37 C38 1.5376 113.55 -168.87 112.65 1.5348 IC C36 C37 C38 C39 1.5357 112.65 177.26 112.52 1.5346 IC C37 C38 C39 C310 1.5348 112.52 -173.25 112.63 1.5345 IC C38 C39 C310 C311 1.5346 112.63 177.34 112.59 1.5345 IC C39 C310 C311 C312 1.5345 112.59 -174.13 112.60 1.5350 IC C310 C311 C312 C313 1.5345 112.60 178.42 112.48 1.5357 IC C311 C312 C313 C314 1.5350 112.48 179.67 113.88 1.5378 IC C312 C313 C314 C315 1.5357 113.88 65.20 113.76 1.5355 IC C313 C314 C315 C316 1.5378 113.76 175.05 113.27 1.5312 IC C13 C12 *N C14 1.4975 109.65 -117.35 108.18 1.5030 IC C13 C12 *N C15 1.4975 109.65 122.73 110.54 1.4955 IC C12 N C13 H13A 1.5218 109.65 -58.54 109.61 1.0881 IC H13A N *C13 H13B 1.0881 109.61 -118.65 110.91 1.0819 IC H13A N *C13 H13C 1.0881 109.61 119.68 111.54 1.0810 IC C12 N C14 H14A 1.5218 108.18 -177.50 113.84 1.0741 IC H14A N *C14 H14B 1.0741 113.84 -123.78 110.45 1.0927 IC H14A N *C14 H14C 1.0741 113.84 123.84 111.11 1.0953 IC C12 N C15 H15A 1.5218 110.54 58.36 109.41 1.0867 IC H15A N *C15 H15B 1.0867 109.41 -118.96 111.25 1.0814 IC H15A N *C15 H15C 1.0867 109.41 119.11 111.16 1.0813 IC C13 N C12 C11 1.4975 109.65 178.75 116.67 1.5421 IC C11 N *C12 H12A 1.5421 116.67 -117.66 108.24 1.0973 IC H12A N *C12 H12B 1.0973 108.24 -116.00 111.90 1.0788 IC N C12 C11 O12 1.5218 116.67 -128.09 108.54 1.4229 IC O12 C12 *C11 H11A 1.4229 108.54 -118.43 109.15 1.1128 IC H11A C12 *C11 H11B 1.1128 109.15 -118.56 113.14 1.1135 IC C12 C11 O12 P 1.5421 108.54 65.71 118.57 1.5888 IC C11 O12 P O11 1.4229 118.57 165.83 103.02 1.5815 IC O11 O12 *P O13 1.5815 103.02 -117.16 107.52 1.4800 IC O11 O12 *P O14 1.5815 103.02 117.64 106.67 1.4804 IC O12 P O11 C1 1.5888 103.02 -65.03 117.00 1.4329 IC P O11 C1 C2 1.5815 117.00 177.94 110.61 1.5440 IC C2 O11 *C1 HA 1.5440 110.61 -119.76 111.44 1.1162 IC HA O11 *C1 HB 1.1162 111.44 -121.21 110.89 1.1172 IC O11 C1 C2 C3 1.4329 110.61 56.66 111.41 1.5598 IC C3 C1 *C2 O21 1.5598 111.41 123.27 106.80 1.4386 IC C3 C1 *C2 HS 1.5598 111.41 -118.17 107.31 1.1155 IC C1 C2 O21 C21 1.5440 106.80 172.86 116.04 1.3143 IC C2 O21 C21 C22 1.4386 116.04 170.45 108.50 1.5279 IC C22 O21 *C21 O22 1.5279 108.50 179.35 126.50 1.2177 IC O21 C21 C22 C23 1.3143 108.50 -73.81 111.99 1.5471 IC C23 C21 *C22 H2R 1.5471 111.99 -122.07 107.94 1.1081 IC H2R C21 *C22 H2S 1.1081 107.94 -117.27 107.60 1.1098 IC C1 C2 C3 O31 1.5440 111.41 66.59 110.61 1.4439 IC O31 C2 *C3 HX 1.4439 110.61 -121.09 106.51 1.1169 IC HX C2 *C3 HY 1.1169 106.51 -116.62 109.97 1.1114 IC C2 C3 O31 C31 1.5598 110.61 -167.95 113.85 1.3247 IC C3 O31 C31 C32 1.4439 113.85 178.20 109.08 1.5271 IC C32 O31 *C31 O32 1.5271 109.08 179.11 125.88 1.2171 IC O31 C31 C32 C33 1.3247 109.08 88.08 111.58 1.5458 IC C33 C31 *C32 H2X 1.5458 111.58 -122.03 107.83 1.1090 IC H2X C31 *C32 H2Y 1.1090 107.83 -117.05 107.60 1.1089 IC C21 C22 C23 C24 1.5279 111.99 165.39 113.18 1.5372 IC C24 C22 *C23 H3R 1.5372 113.18 -120.00 109.61 1.1164 IC H3R C22 *C23 H3S 1.1164 109.61 -117.59 109.40 1.1133 IC C22 C23 C24 C25 1.5471 113.18 56.95 113.80 1.5365 IC C25 C23 *C24 H4R 1.5365 113.80 -121.86 108.70 1.1130 IC H4R C23 *C24 H4S 1.1130 108.70 -116.69 108.53 1.1137 IC C23 C24 C25 C26 1.5372 113.80 170.70 113.64 1.5385 IC C26 C24 *C25 H5R 1.5385 113.64 -120.74 108.61 1.1138 IC H5R C24 *C25 H5S 1.1138 108.61 -117.23 109.42 1.1127 IC C24 C25 C26 C27 1.5365 113.64 60.20 114.05 1.5367 IC C27 C25 *C26 H6R 1.5367 114.05 -121.86 108.99 1.1134 IC H6R C25 *C26 H6S 1.1134 108.99 -116.89 108.53 1.1138 IC C25 C26 C27 C28 1.5385 114.05 176.20 112.34 1.5355 IC C28 C26 *C27 H7R 1.5355 112.34 -121.36 109.33 1.1129 IC H7R C26 *C27 H7S 1.1129 109.33 -117.84 109.43 1.1127 IC C26 C27 C28 C29 1.5367 112.34 176.30 113.02 1.5353 IC C29 C27 *C28 H8R 1.5353 113.02 -121.00 108.91 1.1133 IC H8R C27 *C28 H8S 1.1133 108.91 -117.21 109.13 1.1128 IC C27 C28 C29 C210 1.5355 113.02 -179.85 112.36 1.5352 IC C210 C28 *C29 H9R 1.5352 112.36 -121.50 109.37 1.1129 IC H9R C28 *C29 H9S 1.1129 109.37 -117.52 108.96 1.1133 IC C28 C29 C210 C211 1.5353 112.36 177.09 112.99 1.5359 IC C211 C29 *C21 H10R 11.3444 4.57 133.57 7.13 10.7100 IC H10R C29 *C21 H10S 10.7100 7.13 86.43 6.94 10.7327 IC C29 C210 C211 C212 1.5352 112.99 179.47 112.29 1.5355 IC C212 C210 *C21 H11R 12.8127 4.31 -26.19 10.69 11.2167 IC H11R C210 *C21 H11S 11.2167 10.69 51.26 10.71 11.2159 IC C210 C211 C212 C213 1.5359 112.29 169.44 115.50 1.5422 IC C213 C211 *C21 H12R 13.8756 2.77 123.55 6.56 12.9939 IC H12R C211 *C21 H12S 12.9939 6.56 77.48 6.02 13.0995 IC C211 C212 C213 C214 1.5355 115.50 67.02 115.75 1.5456 IC C214 C212 *C21 H13R 14.1288 9.63 49.25 2.84 14.8454 IC H13R C212 *C21 H13S 14.8454 2.84 8.92 8.52 13.7658 IC C212 C213 C214 C216 1.5422 115.75 146.98 110.57 1.5388 IC C216 C213 *C21 C215 15.6402 7.09 19.44 10.61 13.4116 IC C216 C213 *C21 H14R 15.6402 7.09 -33.97 8.94 13.9075 IC C213 C214 C216 H16R 1.5456 110.57 -58.72 110.52 1.1106 IC H16R C214 *C21 H16S 16.2331 2.31 -144.64 4.34 15.9958 IC H16R C214 *C21 H16T 16.2331 2.31 124.49 4.74 15.9321 IC C213 C214 C215 H15R 1.5456 112.50 59.19 111.39 1.1078 IC H15R C214 *C21 H15S 12.3061 5.35 25.58 8.86 13.7638 IC H15R C214 *C21 H15T 12.3061 5.35 -24.67 8.87 13.7725 IC C31 C32 C33 C34 1.5271 111.58 -176.50 113.53 1.5370 IC C34 C32 *C33 H3X 1.5370 113.53 -121.24 109.04 1.1148 IC H3X C32 *C33 H3Y 1.1148 109.04 -117.55 109.70 1.1145 IC C32 C33 C34 C35 1.5458 113.53 65.92 113.17 1.5369 IC C35 C33 *C34 H4X 1.5369 113.17 -122.53 109.63 1.1124 IC H4X C33 *C34 H4Y 1.1124 109.63 -116.83 107.85 1.1132 IC C33 C34 C35 C36 1.5370 113.17 173.97 114.01 1.5376 IC C36 C34 *C35 H5X 1.5376 114.01 -121.80 109.03 1.1135 IC H5X C34 *C35 H5Y 1.1135 109.03 -117.06 109.02 1.1131 IC C34 C35 C36 C37 1.5369 114.01 -66.39 113.55 1.5357 IC C37 C35 *C36 H6X 1.5357 113.55 -119.96 107.94 1.1144 IC H6X C35 *C36 H6Y 1.1144 107.94 -116.96 109.76 1.1123 IC C35 C36 C37 C38 1.5376 113.55 -168.87 112.65 1.5348 IC C38 C36 *C37 H7X 1.5348 112.65 -122.05 109.82 1.1121 IC H7X C36 *C37 H7Y 1.1121 109.82 -117.60 108.70 1.1137 IC C36 C37 C38 C39 1.5357 112.65 177.26 112.52 1.5346 IC C39 C37 *C38 H8X 1.5346 112.52 -120.49 108.62 1.1137 IC H8X C37 *C38 H8Y 1.1137 108.62 -117.43 109.59 1.1126 IC C37 C38 C39 C310 1.5348 112.52 -173.25 112.63 1.5345 IC C310 C38 *C39 H9X 1.5345 112.63 -122.20 109.44 1.1127 IC H9X C38 *C39 H9Y 1.1127 109.44 -117.35 108.75 1.1138 IC C38 C39 C310 C311 1.5346 112.63 177.34 112.59 1.5345 IC C311 C39 *C31 H10X 11.8350 3.07 108.94 8.47 10.9141 IC H10X C39 *C31 H10Y 10.9141 8.47 72.61 7.18 11.1071 IC C39 C310 C311 C312 1.5345 112.59 -174.13 112.60 1.5350 IC C312 C310 *C31 H11X 13.2316 3.46 -55.96 9.35 11.9245 IC H11X C310 *C31 H11Y 11.9245 9.35 52.40 10.21 11.6345 IC C310 C311 C312 C313 1.5345 112.60 178.42 112.48 1.5357 IC C313 C311 *C31 H12X 14.3256 2.47 91.82 7.43 13.2628 IC H12X C311 *C31 H12Y 13.2628 7.43 67.90 6.01 13.5565 IC C311 C312 C313 C314 1.5350 112.48 179.67 113.88 1.5378 IC C314 C312 *C31 H13X 15.7261 2.55 -56.77 7.57 14.3972 IC H13X C312 *C31 H13Y 14.3972 7.57 53.55 8.26 14.1437 IC C312 C313 C314 C315 1.5357 113.88 65.20 113.76 1.5355 IC C315 C313 *C31 H14X 15.9834 7.46 73.43 5.24 16.0045 IC H14X C313 *C31 H14Y 16.0045 5.24 -158.36 0.93 16.4766 IC C313 C314 C315 C316 1.5378 113.76 175.05 113.27 1.5312 IC C316 C314 *C31 H15X 17.4634 6.51 -35.59 7.89 15.7476 IC H15X C314 *C31 H15Y 15.7476 7.89 48.51 7.91 15.3862 IC C314 C315 C316 H16X 1.5355 113.27 -60.18 110.47 1.1113 IC H16X C315 *C31 H16Y 18.1126 1.64 121.12 4.60 17.7025 IC H16X C315 *C31 H16Z 18.1126 1.64 -155.51 4.14 17.7967 IC C13 C12 *N C14 1.4975 109.65 -117.35 108.18 1.5030 IC C13 C12 *N C15 1.4975 109.65 122.73 110.54 1.4955 IC C12 N C13 H13A 1.5218 109.65 -58.54 109.61 1.0881 IC H13A N *C13 H13B 1.0881 109.61 -118.65 110.91 1.0819 IC H13A N *C13 H13C 1.0881 109.61 119.68 111.54 1.0810 IC C12 N C14 H14A 1.5218 108.18 -177.50 113.84 1.0741 IC H14A N *C14 H14B 1.0741 113.84 -123.78 110.45 1.0927 IC H14A N *C14 H14C 1.0741 113.84 123.84 111.11 1.0953 IC C12 N C15 H15A 1.5218 110.54 58.36 109.41 1.0867 IC H15A N *C15 H15B 1.0867 109.41 -118.96 111.25 1.0814 IC H15A N *C15 H15C 1.0867 109.41 119.11 111.16 1.0813 IC C13 N C12 C11 1.4975 109.65 178.75 116.67 1.5421 IC C11 N *C12 H12A 1.5421 116.67 -117.66 108.24 1.0973 IC H12A N *C12 H12B 1.0973 108.24 -116.00 111.90 1.0788 IC N C12 C11 O12 1.5218 116.67 -128.09 108.54 1.4229 IC O12 C12 *C11 H11A 1.4229 108.54 -118.43 109.15 1.1128 IC H11A C12 *C11 H11B 1.1128 109.15 -118.56 113.14 1.1135 IC C12 C11 O12 P 1.5421 108.54 65.71 118.57 1.5888 IC C11 O12 P O11 1.4229 118.57 165.83 103.02 1.5815 IC O11 O12 *P O13 1.5815 103.02 -117.16 107.52 1.4800 IC O11 O12 *P O14 1.5815 103.02 117.64 106.67 1.4804 IC O12 P O11 C1 1.5888 103.02 -65.03 117.00 1.4329 IC P O11 C1 C2 1.5815 117.00 177.94 110.61 1.5440 IC C2 O11 *C1 HA 1.5440 110.61 -119.76 111.44 1.1162 IC HA O11 *C1 HB 1.1162 111.44 -121.21 110.89 1.1172 IC O11 C1 C2 C3 1.4329 110.61 56.66 111.41 1.5598 IC C3 C1 *C2 O21 1.5598 111.41 123.27 106.80 1.4386 IC C3 C1 *C2 HS 1.5598 111.41 -118.17 107.31 1.1155 IC C1 C2 O21 C21 1.5440 106.80 172.86 116.04 1.3143 IC C2 O21 C21 C22 1.4386 116.04 170.45 108.50 1.5279 IC C22 O21 *C21 O22 1.5279 108.50 179.35 126.50 1.2177 IC O21 C21 C22 C23 1.3143 108.50 -73.81 111.99 1.5471 IC C23 C21 *C22 H2R 1.5471 111.99 -122.07 107.94 1.1081 IC H2R C21 *C22 H2S 1.1081 107.94 -117.27 107.60 1.1098 IC C1 C2 C3 O31 1.5440 111.41 66.59 110.61 1.4439 IC O31 C2 *C3 HX 1.4439 110.61 -121.09 106.51 1.1169 IC HX C2 *C3 HY 1.1169 106.51 -116.62 109.97 1.1114 IC C2 C3 O31 C31 1.5598 110.61 -167.95 113.85 1.3247 IC C3 O31 C31 C32 1.4439 113.85 178.20 109.08 1.5271 IC C32 O31 *C31 O32 1.5271 109.08 179.11 125.88 1.2171 IC O31 C31 C32 C33 1.3247 109.08 88.08 111.58 1.5458 IC C33 C31 *C32 H2X 1.5458 111.58 -122.03 107.83 1.1090 IC H2X C31 *C32 H2Y 1.1090 107.83 -117.05 107.60 1.1089 IC C21 C22 C23 C24 1.5279 111.99 165.39 113.18 1.5372 IC C24 C22 *C23 H3R 1.5372 113.18 -120.00 109.61 1.1164 IC H3R C22 *C23 H3S 1.1164 109.61 -117.59 109.40 1.1133 IC C22 C23 C24 C25 1.5471 113.18 56.95 113.80 1.5365 IC C25 C23 *C24 H4R 1.5365 113.80 -121.86 108.70 1.1130 IC H4R C23 *C24 H4S 1.1130 108.70 -116.69 108.53 1.1137 IC C23 C24 C25 C26 1.5372 113.80 170.70 113.64 1.5385 IC C26 C24 *C25 H5R 1.5385 113.64 -120.74 108.61 1.1138 IC H5R C24 *C25 H5S 1.1138 108.61 -117.23 109.42 1.1127 IC C24 C25 C26 C27 1.5365 113.64 60.20 114.05 1.5367 IC C27 C25 *C26 H6R 1.5367 114.05 -121.86 108.99 1.1134 IC H6R C25 *C26 H6S 1.1134 108.99 -116.89 108.53 1.1138 IC C25 C26 C27 C28 1.5385 114.05 176.20 112.34 1.5355 IC C28 C26 *C27 H7R 1.5355 112.34 -121.36 109.33 1.1129 IC H7R C26 *C27 H7S 1.1129 109.33 -117.84 109.43 1.1127 IC C26 C27 C28 C29 1.5367 112.34 176.30 113.02 1.5353 IC C29 C27 *C28 H8R 1.5353 113.02 -121.00 108.91 1.1133 IC H8R C27 *C28 H8S 1.1133 108.91 -117.21 109.13 1.1128 IC C27 C28 C29 C210 1.5355 113.02 -179.85 112.36 1.5352 IC C210 C28 *C29 H9R 1.5352 112.36 -121.50 109.37 1.1129 IC H9R C28 *C29 H9S 1.1129 109.37 -117.52 108.96 1.1133 IC C28 C29 C210 C211 1.5353 112.36 177.09 112.99 1.5359 IC C211 C29 *C21 H10R 1.5359 112.99 -121.11 108.95 1.1135 IC H10R C29 *C21 H10S 1.1135 108.95 -117.30 109.08 1.1132 IC C29 C210 C211 C212 1.5352 112.99 179.47 112.29 1.5355 IC C212 C210 *C21 H11R 1.5355 112.29 -121.39 108.78 1.1121 IC H11R C210 *C21 H11S 1.1121 108.78 -117.61 108.96 1.1131 IC C210 C211 C212 C213 1.5359 112.29 169.44 115.50 1.5422 IC C213 C211 *C21 H12R 1.5422 115.50 -120.25 107.83 1.1147 IC H12R C211 *C21 H12S 1.1147 107.83 -116.21 109.15 1.1126 IC C211 C212 C213 C214 1.5355 115.50 67.02 115.75 1.5456 IC C214 C212 *C21 H13R 1.5456 115.75 119.39 106.55 1.1147 IC H13R C212 *C21 H13S 1.1147 106.55 115.84 110.25 1.1106 IC C212 C213 C214 C216 1.5422 115.75 146.98 110.57 1.5388 IC C216 C213 *C21 C215 1.5388 110.57 122.56 112.50 1.5385 IC C216 C213 *C21 H14R 1.5388 110.57 -117.50 107.90 1.1158 IC C213 C214 C216 H16R 1.5456 110.57 -58.72 110.52 1.1106 IC H16R C214 *C21 H16S 1.1106 110.52 120.08 110.21 1.1106 IC H16R C214 *C21 H16T 1.1106 110.52 -120.02 110.36 1.1106 IC C213 C214 C215 H15R 1.5456 112.50 59.19 111.39 1.1078 IC H15R C214 *C21 H15S 1.1078 111.39 -120.26 110.08 1.1106 IC H15R C214 *C21 H15T 1.1078 111.39 120.24 110.19 1.1106 IC C31 C32 C33 C34 1.5271 111.58 -176.50 113.53 1.5370 IC C34 C32 *C33 H3X 1.5370 113.53 -121.24 109.04 1.1148 IC H3X C32 *C33 H3Y 1.1148 109.04 -117.55 109.70 1.1145 IC C32 C33 C34 C35 1.5458 113.53 65.92 113.17 1.5369 IC C35 C33 *C34 H4X 1.5369 113.17 -122.53 109.63 1.1124 IC H4X C33 *C34 H4Y 1.1124 109.63 -116.83 107.85 1.1132 IC C33 C34 C35 C36 1.5370 113.17 173.97 114.01 1.5376 IC C36 C34 *C35 H5X 1.5376 114.01 -121.80 109.03 1.1135 IC H5X C34 *C35 H5Y 1.1135 109.03 -117.06 109.02 1.1131 IC C34 C35 C36 C37 1.5369 114.01 -66.39 113.55 1.5357 IC C37 C35 *C36 H6X 1.5357 113.55 -119.96 107.94 1.1144 IC H6X C35 *C36 H6Y 1.1144 107.94 -116.96 109.76 1.1123 IC C35 C36 C37 C38 1.5376 113.55 -168.87 112.65 1.5348 IC C38 C36 *C37 H7X 1.5348 112.65 -122.05 109.82 1.1121 IC H7X C36 *C37 H7Y 1.1121 109.82 -117.60 108.70 1.1137 IC C36 C37 C38 C39 1.5357 112.65 177.26 112.52 1.5346 IC C39 C37 *C38 H8X 1.5346 112.52 -120.49 108.62 1.1137 IC H8X C37 *C38 H8Y 1.1137 108.62 -117.43 109.59 1.1126 IC C37 C38 C39 C310 1.5348 112.52 -173.25 112.63 1.5345 IC C310 C38 *C39 H9X 1.5345 112.63 -122.20 109.44 1.1127 IC H9X C38 *C39 H9Y 1.1127 109.44 -117.35 108.75 1.1138 IC C38 C39 C310 C311 1.5346 112.63 177.34 112.59 1.5345 IC C311 C39 *C31 H10X 1.5345 112.59 -120.58 108.66 1.1137 IC H10X C39 *C31 H10Y 1.1137 108.66 -117.39 109.55 1.1127 IC C39 C310 C311 C312 1.5345 112.59 -174.13 112.60 1.5350 IC C312 C310 *C31 H11X 1.5350 112.60 -122.03 109.34 1.1127 IC H11X C310 *C31 H11Y 1.1127 109.34 -117.39 108.86 1.1136 IC C310 C311 C312 C313 1.5345 112.60 178.42 112.48 1.5357 IC C313 C311 *C31 H12X 1.5357 112.48 -121.21 108.42 1.1126 IC H12X C311 *C31 H12Y 1.1126 108.42 -117.23 109.32 1.1128 IC C311 C312 C313 C314 1.5350 112.48 179.67 113.88 1.5378 IC C314 C312 *C31 H13X 1.5378 113.88 -121.12 108.42 1.1138 IC H13X C312 *C31 H13Y 1.1138 108.42 -116.84 109.16 1.1130 IC C312 C313 C314 C315 1.5357 113.88 65.20 113.76 1.5355 IC C315 C313 *C31 H14X 1.5355 113.76 -122.46 109.35 1.1127 IC H14X C313 *C31 H14Y 1.1127 109.35 -116.97 108.43 1.1140 IC C313 C314 C315 C316 1.5378 113.76 175.05 113.27 1.5312 IC C316 C314 *C31 H15X 1.5312 113.27 -121.48 108.68 1.1141 IC H15X C314 *C31 H15Y 1.1141 108.68 -116.94 109.24 1.1133 IC C314 C315 C316 H16X 1.5355 113.27 -60.18 110.47 1.1113 IC H16X C315 *C31 H16Y 1.1113 110.47 -120.01 110.57 1.1112 IC H16X C315 *C31 H16Z 1.1113 110.47 119.95 110.47 1.1112 PATCHING FIRST NONE LAST NONE RESI APPC 0.00 ! 13-methyl pentadecanoic acid and palmitic acid with PC headgroup ! ! 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 CTL1 -0.09 ! | H16R | ATOM H13R HAL1 0.09 ! H13R---C213-- / ATOM C216 CTL3 -0.27 ! | | / ATOM H16R HAL3 0.09 ! | C216-H16S | ATOM H16S HAL3 0.09 ! | | ATOM H16T HAL3 0.09 ! | | | GROUP ! | H16T ATOM C214 CTL2 -0.18 ! | | ATOM H14R HAL2 0.09 ! H14R---C214--H14S ATOM H14S HAL2 0.09 ! | GROUP ! ATOM C215 CTL3 -0.27 ! | | ATOM H15R HAL3 0.09 ! H15R---C215--H15S ATOM H15S HAL3 0.09 ! | | ATOM H15T HAL3 0.09 ! H15T | 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 C214 C213 C216 BOND C214 H14R C214 H14S C214 C215 BOND C215 H15R C215 H15S C215 H15T 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 ! Polar head (angle names from Sundaralingam) IC C2 C1 O11 P 1.5510 111.51 131.98 121.74 1.5784 IC C1 O11 P O12 1.4308 121.74 -107.38 104.29 1.5894 IC O11 O12 *P O13 1.5784 104.29 -118.38 107.71 1.4804 IC O11 O12 *P O14 1.5784 104.29 117.25 106.45 1.4817 IC O11 P O12 C11 1.5784 104.29 166.63 118.15 1.4249 IC O12 C12 *C11 H11A 1.4249 108.84 -118.47 109.01 1.1128 IC O12 C12 *C11 H11B 1.4249 108.84 123.14 113.02 1.1135 IC P O12 C11 C12 1.5894 118.15 65.93 108.84 1.5438 IC N C11 *C12 H12A 1.5234 116.91 119.55 104.56 1.0972 IC N C11 *C12 H12B 1.5234 116.91 -127.85 108.82 1.0787 IC O12 C11 C12 N 1.4249 108.84 -127.58 116.91 1.5234 IC C11 C12 N C13 1.5438 116.91 179.44 109.76 1.4977 IC C12 C13 *N C14 1.5234 109.76 117.57 107.80 1.5027 IC C12 C13 *N C15 1.5234 109.76 -122.63 110.99 1.4953 IC O11 C1 C2 C3 1.4308 111.51 175.42 110.00 1.5574 IC C1 C2 C3 O31 1.5510 110.00 164.12 112.50 1.4443 IC C1 C3 *C2 O21 1.5510 110.00 -119.83 110.61 1.4410 IC O11 C2 *C1 HA 1.4308 111.51 124.39 106.68 1.1176 IC O11 C2 *C1 HB 1.4308 111.51 -119.84 108.60 1.1122 IC O21 C1 *C2 HS 1.4410 108.48 121.27 106.73 1.1166 IC O31 C2 *C3 HX 1.4443 112.50 -120.23 107.27 1.1140 IC O31 C2 *C3 HY 1.4443 112.50 123.54 107.12 1.1157 IC C1 C2 O21 C21 1.5510 108.48 145.04 114.43 1.3209 IC C2 O21 C21 C22 1.4410 114.43 179.80 109.39 1.5280 IC O21 C21 C22 C23 1.3209 109.39 -67.84 112.26 1.5462 IC C22 O21 *C21 O22 1.5280 109.39 179.74 126.64 1.2169 IC C21 C22 C23 C24 1.5280 112.26 -178.01 113.07 1.5375 IC C22 C23 C24 C25 1.5462 113.07 72.04 114.47 1.5401 IC C23 C24 C25 C26 1.5375 114.47 72.07 114.75 1.5399 IC C24 C25 C26 C27 1.5401 114.75 69.41 113.42 1.5375 IC C25 C26 C27 C28 1.5399 113.42 175.01 112.75 1.5366 IC C26 C27 C28 C29 1.5375 112.75 -170.66 113.89 1.5396 IC C27 C28 C29 C210 1.5366 113.89 -94.88 115.55 1.5409 IC C28 C29 C210 C211 1.5396 115.55 71.26 115.51 1.5429 IC C29 C210 C211 C212 1.5409 115.51 -113.00 113.55 1.5944 IC C210 C211 C212 C213 1.5429 113.55 124.84 129.45 1.6033 IC C211 C212 C213 C214 1.5944 129.45 134.05 112.60 1.5516 IC C212 C213 C214 C215 1.6033 112.60 -70.19 115.90 1.5355 IC C211 C212 C213 C216 1.5944 129.45 -104.04 112.35 1.5453 IC C2 C3 O31 C31 1.5574 112.50 171.18 113.30 1.3281 IC C3 O31 C31 C32 1.4443 113.30 172.65 109.66 1.5265 IC O31 C31 C32 C33 1.3281 109.66 118.29 112.92 1.5439 IC C32 O31 *C31 O32 1.5265 109.66 -176.72 125.32 1.2176 IC C31 C32 C33 C34 1.5265 112.92 174.13 112.74 1.5375 IC C32 C33 C34 C35 1.5439 112.74 54.96 113.41 1.5363 IC C33 C34 C35 C36 1.5375 113.41 164.07 112.78 1.5344 IC C34 C35 C36 C37 1.5363 112.78 -178.38 112.60 1.5352 IC C35 C36 C37 C38 1.5344 112.60 155.96 112.41 1.5346 IC C36 C37 C38 C39 1.5352 112.41 -175.46 113.04 1.5394 IC C37 C38 C39 C310 1.5346 113.04 155.31 113.10 1.5857 IC C38 C39 C310 C311 1.5394 113.10 115.61 128.44 1.6440 IC C39 C310 C311 C312 1.5857 128.44 100.24 125.90 1.5875 IC C310 C311 C312 C313 1.6440 125.90 105.39 114.86 1.5415 IC C311 C312 C313 C314 1.5875 114.86 174.34 112.59 1.5359 IC C312 C313 C314 C315 1.5415 112.59 168.88 113.53 1.5375 IC C313 C314 C315 C316 1.5359 113.53 59.07 114.65 1.5320 IC C13 C12 *N C14 1.4977 109.76 -117.35 108.14 1.5027 IC C13 C12 *N C15 1.4977 109.76 122.83 110.65 1.4953 IC C12 N C13 H13A 1.5234 109.76 -58.20 109.63 1.0879 IC H13A N *C13 H13B 1.0879 109.63 -118.63 110.88 1.0821 IC H13A N *C13 H13C 1.0879 109.63 119.78 111.58 1.0810 IC C12 N C14 H14A 1.5234 108.14 -178.85 113.94 1.0739 IC H14A N *C14 H14B 1.0739 113.94 -123.80 110.35 1.0933 IC H14A N *C14 H14C 1.0739 113.94 123.94 111.04 1.0955 IC C12 N C15 H15A 1.5234 110.65 58.28 109.35 1.0868 IC H15A N *C15 H15B 1.0868 109.35 -119.04 111.31 1.0812 IC H15A N *C15 H15C 1.0868 109.35 119.05 111.13 1.0813 IC C13 N C12 C11 1.4977 109.76 179.44 116.91 1.5438 IC C11 N *C12 H12A 1.5438 116.91 -117.61 108.17 1.0972 IC H12A N *C12 H12B 1.0972 108.17 -116.02 111.83 1.0787 IC N C12 C11 O12 1.5234 116.91 -127.58 108.84 1.4249 IC O12 C12 *C11 H11A 1.4249 108.84 -118.47 109.01 1.1128 IC H11A C12 *C11 H11B 1.1128 109.01 -118.39 113.02 1.1135 IC C12 C11 O12 P 1.5438 108.84 65.93 118.15 1.5894 IC C11 O12 P O11 1.4249 118.15 166.63 104.29 1.5784 IC O11 O12 *P O13 1.5784 104.29 -118.38 107.71 1.4804 IC O11 O12 *P O14 1.5784 104.29 117.25 106.45 1.4817 IC O12 P O11 C1 1.5894 104.29 -107.38 121.74 1.4308 IC P O11 C1 C2 1.5784 121.74 131.98 111.51 1.5510 IC C2 O11 *C1 HA 1.5510 111.51 -120.49 113.46 1.1176 IC HA O11 *C1 HB 1.1176 113.46 -119.77 108.77 1.1122 IC O11 C1 C2 C3 1.4308 111.51 175.42 110.00 1.5574 IC C3 C1 *C2 O21 1.5574 110.00 121.11 108.48 1.4410 IC C3 C1 *C2 HS 1.5574 110.00 -117.62 106.73 1.1166 IC C1 C2 O21 C21 1.5510 108.48 145.04 114.43 1.3209 IC C2 O21 C21 C22 1.4410 114.43 179.80 109.39 1.5280 IC C22 O21 *C21 O22 1.5280 109.39 179.74 126.64 1.2169 IC O21 C21 C22 C23 1.3209 109.39 -67.84 112.26 1.5462 IC C23 C21 *C22 H2R 1.5462 112.26 -121.28 106.69 1.1085 IC H2R C21 *C22 H2S 1.1085 106.69 -116.77 107.90 1.1093 IC C1 C2 C3 O31 1.5510 110.00 164.12 112.50 1.4443 IC O31 C2 *C3 HX 1.4443 112.50 -120.23 107.27 1.1140 IC HX C2 *C3 HY 1.1140 107.27 -116.23 107.12 1.1157 IC C2 C3 O31 C31 1.5574 112.50 171.18 113.30 1.3281 IC C3 O31 C31 C32 1.4443 113.30 172.65 109.66 1.5265 IC C32 O31 *C31 O32 1.5265 109.66 -176.72 125.32 1.2176 IC O31 C31 C32 C33 1.3281 109.66 118.29 112.92 1.5439 IC C33 C31 *C32 H2X 1.5439 112.92 -122.74 108.69 1.1092 IC H2X C31 *C32 H2Y 1.1092 108.69 -117.30 106.71 1.1101 IC C21 C22 C23 C24 1.5280 112.26 -178.01 113.07 1.5375 IC C24 C22 *C23 H3R 1.5375 113.07 -120.13 108.37 1.1155 IC H3R C22 *C23 H3S 1.1155 108.37 -117.16 109.92 1.1121 IC C22 C23 C24 C25 1.5462 113.07 72.04 114.47 1.5401 IC C25 C23 *C24 H4R 1.5401 114.47 -121.44 107.98 1.1136 IC H4R C23 *C24 H4S 1.1136 107.98 -116.06 109.08 1.1119 IC C23 C24 C25 C26 1.5375 114.47 72.07 114.75 1.5399 IC C26 C24 *C25 H5R 1.5399 114.75 -122.59 109.09 1.1122 IC H5R C24 *C25 H5S 1.1122 109.09 -116.42 108.63 1.1138 IC C24 C25 C26 C27 1.5401 114.75 69.41 113.42 1.5375 IC C27 C25 *C26 H6R 1.5375 113.42 -123.61 110.17 1.1112 IC H6R C25 *C26 H6S 1.1112 110.17 -116.81 108.04 1.1144 IC C25 C26 C27 C28 1.5399 113.42 175.01 112.75 1.5366 IC C28 C26 *C27 H7R 1.5366 112.75 -120.37 108.41 1.1131 IC H7R C26 *C27 H7S 1.1131 108.41 -117.31 109.76 1.1100 IC C26 C27 C28 C29 1.5375 112.75 -170.66 113.89 1.5396 IC C29 C27 *C28 H8R 1.5396 113.89 -124.54 110.37 1.1112 IC H8R C27 *C28 H8S 1.1112 110.37 -116.46 107.16 1.1152 IC C27 C28 C29 C210 1.5366 113.89 -94.88 115.55 1.5409 IC C210 C28 *C29 H9R 1.5409 115.55 -118.30 107.09 1.1161 IC H9R C28 *C29 H9S 1.1161 107.09 -116.01 110.08 1.1114 IC C28 C29 C210 C211 1.5396 115.55 71.26 115.51 1.5429 IC C211 C29 *C21 H10R 8.5213 17.36 52.40 14.10 8.9688 IC H10R C29 *C21 H10S 8.9688 14.10 -33.65 9.74 10.1552 IC C29 C210 C211 C212 1.5409 115.51 -113.00 113.55 1.5944 IC C212 C210 *C21 H11R 7.7434 15.61 -68.21 13.13 8.0651 IC H11R C210 *C21 H11S 8.0651 13.13 31.78 13.00 9.4894 IC C210 C211 C212 C213 1.5429 113.55 124.84 129.45 1.6033 IC C213 C211 *C21 H12R 6.4176 15.42 -17.26 12.10 8.1157 IC H12R C211 *C21 H12S 8.1157 12.10 86.07 7.70 7.0997 IC C211 C212 C213 C214 1.5944 129.45 134.05 112.60 1.5516 IC C214 C212 *C21 C216 6.9238 19.61 68.22 8.79 5.3195 IC C214 C212 *C21 H13R 6.9238 19.61 -63.56 13.02 6.1644 IC C212 C213 C216 H16R 1.6033 112.35 -177.11 110.41 1.1106 IC H16R C213 *C21 H16S 4.4720 10.89 34.00 19.88 5.8983 IC H16R C213 *C21 H16T 4.4720 10.89 87.84 17.72 5.0863 IC C212 C213 C214 C215 1.6033 112.60 -70.19 115.90 1.5355 IC C215 C213 *C21 H14R 8.0044 16.69 27.67 19.71 6.1561 IC H14R C213 *C21 H14S 6.1561 19.71 31.00 15.68 7.4918 IC C213 C214 C215 H15R 1.5516 115.90 -54.93 110.48 1.1107 IC H15R C214 *C21 H15S 7.7381 15.94 47.85 11.81 8.4401 IC H15R C214 *C21 H15T 7.7381 15.94 -22.39 7.22 8.8826 IC C31 C32 C33 C34 1.5265 112.92 174.13 112.74 1.5375 IC C34 C32 *C33 H3X 1.5375 112.74 121.12 109.25 1.1147 IC H3X C32 *C33 H3Y 1.1147 109.25 117.83 109.77 1.1147 IC C32 C33 C34 C35 1.5439 112.74 54.96 113.41 1.5363 IC C35 C33 *C34 H4X 1.5363 113.41 -121.93 109.71 1.1131 IC H4X C33 *C34 H4Y 1.1131 109.71 -117.16 108.14 1.1144 IC C33 C34 C35 C36 1.5375 113.41 164.07 112.78 1.5344 IC C36 C34 *C35 H5X 1.5344 112.78 -119.88 108.50 1.1143 IC H5X C34 *C35 H5Y 1.1143 108.50 -117.54 110.02 1.1123 IC C34 C35 C36 C37 1.5363 112.78 -178.38 112.60 1.5352 IC C37 C35 *C36 H6X 1.5352 112.60 -122.96 110.39 1.1117 IC H6X C35 *C36 H6Y 1.1117 110.39 -117.16 107.71 1.1142 IC C35 C36 C37 C38 1.5344 112.60 155.96 112.41 1.5346 IC C38 C36 *C37 H7X 1.5346 112.41 -119.11 108.31 1.1145 IC H7X C36 *C37 H7Y 1.1145 108.31 -117.37 109.92 1.1116 IC C36 C37 C38 C39 1.5352 112.41 -175.46 113.04 1.5394 IC C39 C37 *C38 H8X 1.5394 113.04 -123.81 110.27 1.1121 IC H8X C37 *C38 H8Y 1.1121 110.27 -117.16 107.60 1.1155 IC C37 C38 C39 C310 1.5346 113.04 155.31 113.10 1.5857 IC C310 C38 *C39 H9X 1.5857 113.10 -118.74 106.59 1.1160 IC H9X C38 *C39 H9Y 1.1160 106.59 -116.27 110.13 1.1104 IC C38 C39 C310 C311 1.5394 113.10 115.61 128.44 1.6440 IC C311 C39 *C31 H10X 12.1168 4.10 -30.51 7.34 10.5653 IC H10X C39 *C31 H10Y 10.5653 7.34 114.49 6.27 10.7967 IC C39 C310 C311 C312 1.5857 128.44 100.24 125.90 1.5875 IC C312 C310 *C31 H11X 13.2906 4.31 -124.84 2.94 12.1941 IC H11X C310 *C31 H11Y 12.1941 2.94 175.07 7.22 11.8851 IC C310 C311 C312 C313 1.6440 125.90 105.39 114.86 1.5415 IC C313 C311 *C31 H12X 14.3363 6.19 48.33 9.45 12.9524 IC H12X C311 *C31 H12Y 12.9524 9.45 43.03 5.77 13.8942 IC C311 C312 C313 C314 1.5875 114.86 174.34 112.59 1.5359 IC C314 C312 *C31 H13X 15.5655 4.68 -34.17 8.77 13.9428 IC H13X C312 *C31 H13Y 13.9428 8.77 -47.40 6.72 14.7202 IC C312 C313 C314 C315 1.5415 112.59 168.88 113.53 1.5375 IC C315 C313 *C31 H14X 16.5628 4.78 106.47 4.57 16.1362 IC H14X C313 *C31 H14Y 16.1362 4.57 -50.07 7.54 15.2885 IC C313 C314 C315 C316 1.5359 113.53 59.07 114.65 1.5320 IC C316 C314 *C31 H15X 17.1720 7.10 52.94 7.57 16.1274 IC H15X C314 *C31 H15Y 16.1274 7.57 21.98 3.86 17.4246 IC C314 C315 C316 H16X 1.5375 114.65 -62.80 110.72 1.1112 IC H16X C315 *C31 H16Y 16.4455 7.59 21.63 5.54 17.9740 IC H16X C315 *C31 H16Z 16.4455 7.59 -35.76 6.30 17.6752 IC C13 C12 *N C14 1.4977 109.76 -117.35 108.14 1.5027 IC C13 C12 *N C15 1.4977 109.76 122.83 110.65 1.4953 IC C12 N C13 H13A 1.5234 109.76 -58.20 109.63 1.0879 IC H13A N *C13 H13B 1.0879 109.63 -118.63 110.88 1.0821 IC H13A N *C13 H13C 1.0879 109.63 119.78 111.58 1.0810 IC C12 N C14 H14A 1.5234 108.14 -178.85 113.94 1.0739 IC H14A N *C14 H14B 1.0739 113.94 -123.80 110.35 1.0933 IC H14A N *C14 H14C 1.0739 113.94 123.94 111.04 1.0955 IC C12 N C15 H15A 1.5234 110.65 58.28 109.35 1.0868 IC H15A N *C15 H15B 1.0868 109.35 -119.04 111.31 1.0812 IC H15A N *C15 H15C 1.0868 109.35 119.05 111.13 1.0813 IC C13 N C12 C11 1.4977 109.76 179.44 116.91 1.5438 IC C11 N *C12 H12A 1.5438 116.91 -117.61 108.17 1.0972 IC H12A N *C12 H12B 1.0972 108.17 -116.02 111.83 1.0787 IC N C12 C11 O12 1.5234 116.91 -127.58 108.84 1.4249 IC O12 C12 *C11 H11A 1.4249 108.84 -118.47 109.01 1.1128 IC H11A C12 *C11 H11B 1.1128 109.01 -118.39 113.02 1.1135 IC C12 C11 O12 P 1.5438 108.84 65.93 118.15 1.5894 IC C11 O12 P O11 1.4249 118.15 166.63 104.29 1.5784 IC O11 O12 *P O13 1.5784 104.29 -118.38 107.71 1.4804 IC O11 O12 *P O14 1.5784 104.29 117.25 106.45 1.4817 IC O12 P O11 C1 1.5894 104.29 -107.38 121.74 1.4308 IC P O11 C1 C2 1.5784 121.74 131.98 111.51 1.5510 IC C2 O11 *C1 HA 1.5510 111.51 -120.49 113.46 1.1176 IC HA O11 *C1 HB 1.1176 113.46 -119.77 108.77 1.1122 IC O11 C1 C2 C3 1.4308 111.51 175.42 110.00 1.5574 IC C3 C1 *C2 O21 1.5574 110.00 121.11 108.48 1.4410 IC C3 C1 *C2 HS 1.5574 110.00 -117.62 106.73 1.1166 IC C1 C2 O21 C21 1.5510 108.48 145.04 114.43 1.3209 IC C2 O21 C21 C22 1.4410 114.43 179.80 109.39 1.5280 IC C22 O21 *C21 O22 1.5280 109.39 179.74 126.64 1.2169 IC O21 C21 C22 C23 1.3209 109.39 -67.84 112.26 1.5462 IC C23 C21 *C22 H2R 1.5462 112.26 -121.28 106.69 1.1085 IC H2R C21 *C22 H2S 1.1085 106.69 -116.77 107.90 1.1093 IC C1 C2 C3 O31 1.5510 110.00 164.12 112.50 1.4443 IC O31 C2 *C3 HX 1.4443 112.50 -120.23 107.27 1.1140 IC HX C2 *C3 HY 1.1140 107.27 -116.23 107.12 1.1157 IC C2 C3 O31 C31 1.5574 112.50 171.18 113.30 1.3281 IC C3 O31 C31 C32 1.4443 113.30 172.65 109.66 1.5265 IC C32 O31 *C31 O32 1.5265 109.66 -176.72 125.32 1.2176 IC O31 C31 C32 C33 1.3281 109.66 118.29 112.92 1.5439 IC C33 C31 *C32 H2X 1.5439 112.92 -122.74 108.69 1.1092 IC H2X C31 *C32 H2Y 1.1092 108.69 -117.30 106.71 1.1101 IC C21 C22 C23 C24 1.5280 112.26 -178.01 113.07 1.5375 IC C24 C22 *C23 H3R 1.5375 113.07 -120.13 108.37 1.1155 IC H3R C22 *C23 H3S 1.1155 108.37 -117.16 109.92 1.1121 IC C22 C23 C24 C25 1.5462 113.07 72.04 114.47 1.5401 IC C25 C23 *C24 H4R 1.5401 114.47 -121.44 107.98 1.1136 IC H4R C23 *C24 H4S 1.1136 107.98 -116.06 109.08 1.1119 IC C23 C24 C25 C26 1.5375 114.47 72.07 114.75 1.5399 IC C26 C24 *C25 H5R 1.5399 114.75 -122.59 109.09 1.1122 IC H5R C24 *C25 H5S 1.1122 109.09 -116.42 108.63 1.1138 IC C24 C25 C26 C27 1.5401 114.75 69.41 113.42 1.5375 IC C27 C25 *C26 H6R 1.5375 113.42 -123.61 110.17 1.1112 IC H6R C25 *C26 H6S 1.1112 110.17 -116.81 108.04 1.1144 IC C25 C26 C27 C28 1.5399 113.42 175.01 112.75 1.5366 IC C28 C26 *C27 H7R 1.5366 112.75 -120.37 108.41 1.1131 IC H7R C26 *C27 H7S 1.1131 108.41 -117.31 109.76 1.1100 IC C26 C27 C28 C29 1.5375 112.75 -170.66 113.89 1.5396 IC C29 C27 *C28 H8R 1.5396 113.89 -124.54 110.37 1.1112 IC H8R C27 *C28 H8S 1.1112 110.37 -116.46 107.16 1.1152 IC C27 C28 C29 C210 1.5366 113.89 -94.88 115.55 1.5409 IC C210 C28 *C29 H9R 1.5409 115.55 -118.30 107.09 1.1161 IC H9R C28 *C29 H9S 1.1161 107.09 -116.01 110.08 1.1114 IC C28 C29 C210 C211 1.5396 115.55 71.26 115.51 1.5429 IC C211 C29 *C21 H10R 1.5429 115.51 -124.74 109.78 1.1124 IC H10R C29 *C21 H10S 1.1124 109.78 -115.43 107.14 1.1152 IC C29 C210 C211 C212 1.5409 115.51 -113.00 113.55 1.5944 IC C212 C210 *C21 H11R 1.5944 113.55 124.78 110.23 1.1102 IC H11R C210 *C21 H11S 1.1102 110.23 115.57 106.28 1.1164 IC C210 C211 C212 C213 1.5429 113.55 124.84 129.45 1.6033 IC C213 C211 *C21 H12R 1.6033 129.45 71.12 80.77 1.1280 IC H12R C211 *C21 H12S 1.1280 80.77 -141.35 78.76 1.1274 IC C211 C212 C213 C214 1.5944 129.45 134.05 112.60 1.5516 IC C214 C212 *C21 C216 1.5516 112.60 121.91 112.35 1.5453 IC C214 C212 *C21 H13R 1.5516 112.60 -119.57 108.53 1.1145 IC C212 C213 C216 H16R 1.6033 112.35 -177.11 110.41 1.1106 IC H16R C213 *C21 H16S 1.1106 110.41 119.94 109.73 1.1102 IC H16R C213 *C21 H16T 1.1106 110.41 -119.78 111.42 1.1093 IC C212 C213 C214 C215 1.6033 112.60 -70.19 115.90 1.5355 IC C215 C213 *C21 H14R 1.5355 115.90 -120.66 107.62 1.1147 IC H14R C213 *C21 H14S 1.1147 107.62 -115.55 108.33 1.1128 IC C213 C214 C215 H15R 1.5516 115.90 -54.93 110.48 1.1107 IC H15R C214 *C21 H15S 1.1107 110.48 -119.77 110.23 1.1115 IC H15R C214 *C21 H15T 1.1107 110.48 120.66 110.97 1.1105 IC C31 C32 C33 C34 1.5265 112.92 174.13 112.74 1.5375 IC C34 C32 *C33 H3X 1.5375 112.74 121.12 109.25 1.1147 IC H3X C32 *C33 H3Y 1.1147 109.25 117.83 109.77 1.1147 IC C32 C33 C34 C35 1.5439 112.74 54.96 113.41 1.5363 IC C35 C33 *C34 H4X 1.5363 113.41 -121.93 109.71 1.1131 IC H4X C33 *C34 H4Y 1.1131 109.71 -117.16 108.14 1.1144 IC C33 C34 C35 C36 1.5375 113.41 164.07 112.78 1.5344 IC C36 C34 *C35 H5X 1.5344 112.78 -119.88 108.50 1.1143 IC H5X C34 *C35 H5Y 1.1143 108.50 -117.54 110.02 1.1123 IC C34 C35 C36 C37 1.5363 112.78 -178.38 112.60 1.5352 IC C37 C35 *C36 H6X 1.5352 112.60 -122.96 110.39 1.1117 IC H6X C35 *C36 H6Y 1.1117 110.39 -117.16 107.71 1.1142 IC C35 C36 C37 C38 1.5344 112.60 155.96 112.41 1.5346 IC C38 C36 *C37 H7X 1.5346 112.41 -119.11 108.31 1.1145 IC H7X C36 *C37 H7Y 1.1145 108.31 -117.37 109.92 1.1116 IC C36 C37 C38 C39 1.5352 112.41 -175.46 113.04 1.5394 IC C39 C37 *C38 H8X 1.5394 113.04 -123.81 110.27 1.1121 IC H8X C37 *C38 H8Y 1.1121 110.27 -117.16 107.60 1.1155 IC C37 C38 C39 C310 1.5346 113.04 155.31 113.10 1.5857 IC C310 C38 *C39 H9X 1.5857 113.10 -118.74 106.59 1.1160 IC H9X C38 *C39 H9Y 1.1160 106.59 -116.27 110.13 1.1104 IC C38 C39 C310 C311 1.5394 113.10 115.61 128.44 1.6440 IC C311 C39 *C31 H10X 1.6440 128.44 -64.26 80.14 1.1359 IC H10X C39 *C31 H10Y 1.1359 80.14 144.67 83.79 1.1359 IC C39 C310 C311 C312 1.5857 128.44 100.24 125.90 1.5875 IC C312 C310 *C31 H11X 1.5875 125.90 67.21 75.11 1.1333 IC H11X C310 *C31 H11Y 1.1333 75.11 -147.67 86.45 1.1361 IC C310 C311 C312 C313 1.6440 125.90 105.39 114.86 1.5415 IC C313 C311 *C31 H12X 1.5415 114.86 -123.19 109.95 1.1116 IC H12X C311 *C31 H12Y 1.1116 109.95 -117.26 108.16 1.1146 IC C311 C312 C313 C314 1.5875 114.86 174.34 112.59 1.5359 IC C314 C312 *C31 H13X 1.5359 112.59 120.46 109.45 1.1137 IC H13X C312 *C31 H13Y 1.1137 109.45 117.68 109.07 1.1125 IC C312 C313 C314 C315 1.5415 112.59 168.88 113.53 1.5375 IC C315 C313 *C31 H14X 1.5375 113.53 122.36 109.06 1.1127 IC H14X C313 *C31 H14Y 1.1127 109.06 117.00 108.67 1.1138 IC C313 C314 C315 C316 1.5359 113.53 59.07 114.65 1.5320 IC C316 C314 *C31 H15X 1.5320 114.65 -121.81 108.43 1.1144 IC H15X C314 *C31 H15Y 1.1144 108.43 -116.12 108.44 1.1143 IC C314 C315 C316 H16X 1.5375 114.65 -62.80 110.72 1.1112 IC H16X C315 *C31 H16Y 1.1112 110.72 -119.94 110.43 1.1115 IC H16X C315 *C31 H16Z 1.1112 110.72 120.13 110.53 1.1108 PATCHING FIRST NONE LAST NONE RESI PhPC 0.00 ! 1,2 diphytanoyl-SN-glycero-3-Phosphorylcholine ! ! 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 CTL1 -0.09 ! | | ATOM H3R HAL1 0.09 ! H3R ---C23--C217-H17R | ATOM C217 CTL3 -0.27 ! | | \ | ATOM H17R HAL3 0.09 ! | | H17S | ATOM H17S HAL3 0.09 ! | H17T | ATOM H17T HAL3 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 CTL1 -0.09 ! | | ATOM H7R HAL1 0.09 ! H7R ---C27--C218-H18R | ATOM C218 CTL3 -0.27 ! | | \ | ATOM H18R HAL3 0.09 ! | | H18S | ATOM H18S HAL3 0.09 ! | H18T | ATOM H18T HAL3 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 CTL1 -0.09 ! | | ATOM H11R HAL1 0.09 ! H11R---C211-C219-H19R | ATOM C219 CTL3 -0.27 ! | | \ | ATOM H19R HAL3 0.09 ! | | H19S | ATOM H19S HAL3 0.09 ! | H19T | ATOM H19T HAL3 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 CTL1 -0.09 ! | | ATOM H15R HAL1 0.09 ! H15R---C215-C220-H20R | ATOM C220 CTL3 -0.27 ! | | \ | ATOM H20R HAL3 0.09 ! | | H20S | ATOM H20S HAL3 0.09 ! | H20T | ATOM H20T HAL3 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 CTL1 -0.09 ! | ATOM H3X HAL1 0.09 ! H3X ---C33--C317--H17X ATOM C317 CTL3 -0.27 ! | | \ ATOM H17X HAL3 0.09 ! | | \ ATOM H17Y HAL3 0.09 ! | | H17Y ATOM H17Z HAL3 0.09 ! | H17Z 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 CTL1 -0.09 ! | ATOM H7X HAL1 0.09 ! H7X ---C37--C318--H18X ATOM C318 CTL3 -0.27 ! | | \ ATOM H18X HAL3 0.09 ! | | \ ATOM H18Y HAL3 0.09 ! | | H18Y ATOM H18Z HAL3 0.09 ! | H18Z 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 CTL1 -0.09 ! | ATOM H11X HAL1 0.09 ! H11X---C311-C319--H19X ATOM C319 CTL3 -0.27 ! | | \ ATOM H19X HAL3 0.09 ! | | \ ATOM H19Y HAL3 0.09 ! | | H19Y ATOM H19Z HAL3 0.09 ! | H19Z 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 CTL1 -0.09 ! | ATOM H15X HAL1 0.09 ! H15X---C315-C320--H20X ATOM C320 CTL3 -0.27 ! | | \ ATOM H20X HAL3 0.09 ! | | \ ATOM H20Y HAL3 0.09 ! | | H20Y ATOM H20Z HAL3 0.09 ! | H20Z 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 C217 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 C218 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 C219 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 C220 C215 C216 BOND C216 H16R C216 H16S C216 H16T BOND C217 H17R C217 H17S C217 H17T BOND C218 H18R C218 H18S C218 H18T BOND C219 H19R C219 H19S C219 H19T BOND C220 H20R C220 H20S C220 H20T ! Chain #3 BOND O31 C31 BOND C31 C32 DOUBLE C31 O32 BOND C32 H2X C32 H2Y C32 C33 BOND C33 H3X C33 C317 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 C318 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 C319 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 C320 C315 C316 BOND C316 H16X C316 H16Y C316 H16Z BOND C317 H17X C317 H17Y C317 H17Z BOND C318 H18X C318 H18Y C318 H18Z BOND C319 H19X C319 H19Y C319 H19Z BOND C320 H20X C320 H20Y C320 H20Z IMPR C21 O21 C22 O22 C31 O31 C32 O32 ! Polar head (angle names from Sundaralingam) IC C2 C1 O11 P 1.5491 111.37 -173.91 118.16 1.5904 IC C1 O11 P O12 1.4304 118.16 -113.39 100.60 1.5872 IC O11 O12 *P O13 1.5904 100.60 -113.84 106.86 1.4799 IC O11 O12 *P O14 1.5904 100.60 116.28 109.07 1.4728 IC O11 P O12 C11 1.5904 100.60 50.71 118.11 1.4136 IC O12 C12 *C11 H11A 1.4136 102.76 -118.22 112.41 1.1137 IC O12 C12 *C11 H11B 1.4136 102.76 119.32 110.63 1.1171 IC P O12 C11 C12 1.5872 118.11 164.00 102.76 1.5198 IC N C11 *C12 H12A 1.5162 116.25 124.05 105.45 1.0866 IC N C11 *C12 H12B 1.5162 116.25 -124.58 105.76 1.0856 IC O12 C11 C12 N 1.4136 102.76 179.33 116.25 1.5162 IC C11 C12 N C13 1.5198 116.25 -60.68 109.10 1.5002 IC C12 C13 *N C14 1.5162 109.10 120.45 109.94 1.4983 IC C12 C13 *N C15 1.5162 109.10 -119.21 109.14 1.5010 IC O11 C1 C2 C3 1.4304 111.37 170.15 109.23 1.5574 IC C1 C2 C3 O31 1.5491 109.23 -179.19 113.15 1.4399 IC C1 C3 *C2 O21 1.5491 109.23 -119.93 110.27 1.4452 IC O11 C2 *C1 HA 1.4304 111.37 122.42 108.48 1.1135 IC O11 C2 *C1 HB 1.4304 111.37 -120.75 107.20 1.1172 IC O21 C1 *C2 HS 1.4452 109.14 121.79 106.46 1.1174 IC O31 C2 *C3 HX 1.4399 113.15 -119.05 106.76 1.1127 IC O31 C2 *C3 HY 1.4399 113.15 125.71 109.47 1.1145 IC C1 C2 O21 C21 1.5491 109.14 150.68 114.41 1.3285 IC C2 O21 C21 C22 1.4452 114.41 176.87 109.25 1.5285 IC O21 C21 C22 C23 1.3285 109.25 -111.60 112.63 1.5527 IC C22 O21 *C21 O22 1.5285 109.25 179.37 126.18 1.2162 IC C21 C22 C23 C24 1.5285 112.63 -67.95 114.00 1.5450 IC C22 C23 C24 C25 1.5527 114.00 -64.25 114.28 1.5363 IC C23 C24 C25 C26 1.5450 114.28 -174.25 112.52 1.5387 IC C24 C25 C26 C27 1.5363 112.52 168.22 113.60 1.5464 IC C25 C26 C27 C28 1.5387 113.60 160.56 112.30 1.5456 IC C26 C27 C28 C29 1.5464 112.30 -75.09 112.89 1.5372 IC C27 C28 C29 C210 1.5456 112.89 179.30 113.66 1.5383 IC C28 C29 C210 C211 1.5372 113.66 -172.26 112.87 1.5465 IC C29 C210 C211 C212 1.5383 112.87 172.46 113.09 1.5448 IC C210 C211 C212 C213 1.5465 113.09 -60.75 114.64 1.5370 IC C211 C212 C213 C214 1.5448 114.64 -162.28 111.85 1.5374 IC C212 C213 C214 C215 1.5370 111.85 -173.72 115.06 1.5438 IC C213 C214 C215 C216 1.5374 115.06 -54.53 112.62 1.5376 IC C21 C22 C23 C217 1.5285 112.63 57.75 111.36 1.5389 IC C25 C26 C27 C218 1.5387 113.60 -75.44 110.81 1.5396 IC C29 C210 C211 C219 1.5383 112.87 -63.21 111.91 1.5404 IC C213 C214 C215 C220 1.5374 115.06 -177.66 110.12 1.5377 IC C2 C3 O31 C31 1.5574 113.15 80.22 114.41 1.3349 IC C3 O31 C31 C32 1.4399 114.41 -176.59 108.40 1.5182 IC O31 C31 C32 C33 1.3349 108.40 -75.68 109.71 1.5454 IC C32 O31 *C31 O32 1.5182 108.40 -178.01 125.70 1.2157 IC C31 C32 C33 C34 1.5182 109.71 159.75 112.55 1.5415 IC C32 C33 C34 C35 1.5454 112.55 -63.23 112.93 1.5379 IC C33 C34 C35 C36 1.5415 112.93 -150.58 112.65 1.5362 IC C34 C35 C36 C37 1.5379 112.65 176.72 113.84 1.5439 IC C35 C36 C37 C38 1.5362 113.84 72.60 112.19 1.5458 IC C36 C37 C38 C39 1.5439 112.19 -166.57 113.01 1.5371 IC C37 C38 C39 C310 1.5458 113.01 172.46 113.51 1.5388 IC C38 C39 C310 C311 1.5371 113.51 -179.74 112.96 1.5472 IC C39 C310 C311 C312 1.5388 112.96 -167.32 113.47 1.5463 IC C310 C311 C312 C313 1.5472 113.47 58.94 114.52 1.5362 IC C311 C312 C313 C314 1.5463 114.52 166.86 112.83 1.5380 IC C312 C313 C314 C315 1.5362 112.83 175.69 113.23 1.5430 IC C313 C314 C315 C316 1.5380 113.23 160.57 111.18 1.5373 IC C31 C32 C33 C317 1.5182 109.71 -75.36 110.58 1.5378 IC C35 C36 C37 C318 1.5362 113.84 -162.39 110.06 1.5399 IC C39 C310 C311 C319 1.5388 112.96 68.75 111.24 1.5407 IC C313 C314 C315 C320 1.5380 113.23 -76.09 111.76 1.5380 IC C13 C12 *N C14 1.5002 109.10 -120.54 109.79 1.4983 IC C13 C12 *N C15 1.5002 109.10 119.20 109.17 1.5010 IC C12 N C13 H13A 1.5162 109.10 -59.54 110.98 1.0839 IC H13A N *C13 H13B 1.0839 110.98 -121.90 111.84 1.0802 IC H13A N *C13 H13C 1.0839 110.98 117.68 109.78 1.0875 IC C12 N C14 H14A 1.5162 109.79 58.97 110.86 1.0845 IC H14A N *C14 H14B 1.0845 110.86 -119.40 110.72 1.0849 IC H14A N *C14 H14C 1.0845 110.86 120.42 111.18 1.0823 IC C12 N C15 H15A 1.5162 109.17 58.01 111.00 1.0846 IC H15A N *C15 H15B 1.0846 111.00 -117.39 109.91 1.0875 IC H15A N *C15 H15C 1.0846 111.00 122.00 111.98 1.0800 IC C13 N C12 C11 1.5002 109.10 -60.68 116.25 1.5198 IC C11 N *C12 H12A 1.5198 116.25 -120.88 111.48 1.0866 IC H12A N *C12 H12B 1.0866 111.48 -117.64 111.70 1.0856 IC N C12 C11 O12 1.5162 116.25 179.33 102.76 1.4136 IC O12 C12 *C11 H11A 1.4136 102.76 -118.22 112.41 1.1137 IC H11A C12 *C11 H11B 1.1137 112.41 -122.45 110.63 1.1171 IC C12 C11 O12 P 1.5198 102.76 164.00 118.11 1.5872 IC C11 O12 P O11 1.4136 118.11 50.71 100.60 1.5904 IC O11 O12 *P O13 1.5904 100.60 -113.84 106.86 1.4799 IC O11 O12 *P O14 1.5904 100.60 116.28 109.07 1.4728 IC O12 P O11 C1 1.5872 100.60 -113.39 118.16 1.4304 IC P O11 C1 C2 1.5904 118.16 -173.91 111.37 1.5491 IC C2 O11 *C1 HA 1.5491 111.37 -120.97 110.98 1.1135 IC HA O11 *C1 HB 1.1135 110.98 -120.12 110.31 1.1172 IC O11 C1 C2 C3 1.4304 111.37 170.15 109.23 1.5574 IC C3 C1 *C2 O21 1.5574 109.23 120.62 109.14 1.4452 IC C3 C1 *C2 HS 1.5574 109.23 -117.59 106.46 1.1174 IC C1 C2 O21 C21 1.5491 109.14 150.68 114.41 1.3285 IC C2 O21 C21 C22 1.4452 114.41 176.87 109.25 1.5285 IC C22 O21 *C21 O22 1.5285 109.25 179.37 126.18 1.2162 IC O21 C21 C22 C23 1.3285 109.25 -111.60 112.63 1.5527 IC C23 C21 *C22 H2R 1.5527 112.63 -121.74 107.41 1.1074 IC H2R C21 *C22 H2S 1.1074 107.41 -116.96 108.74 1.1080 IC C1 C2 C3 O31 1.5491 109.23 -179.19 113.15 1.4399 IC O31 C2 *C3 HX 1.4399 113.15 -119.05 106.76 1.1127 IC HX C2 *C3 HY 1.1127 106.76 -115.24 109.47 1.1145 IC C2 C3 O31 C31 1.5574 113.15 80.22 114.41 1.3349 IC C3 O31 C31 C32 1.4399 114.41 -176.59 108.40 1.5182 IC C32 O31 *C31 O32 1.5182 108.40 -178.01 125.70 1.2157 IC O31 C31 C32 C33 1.3349 108.40 -75.68 109.71 1.5454 IC C33 C31 *C32 H2X 1.5454 109.71 -121.47 108.57 1.1076 IC H2X C31 *C32 H2Y 1.1076 108.57 -117.26 107.31 1.1076 IC C21 C22 C23 C24 1.5285 112.63 -67.95 114.00 1.5450 IC C24 C22 *C23 C217 1.5450 114.00 125.71 111.36 1.5389 IC C217 C22 *C23 H3R 1.5389 111.36 116.87 107.04 1.1178 IC C22 C23 C217 H17R 1.5527 111.36 -67.24 110.75 1.1112 IC H17R C23 *C21 H17S 2.7536 48.58 -7.38 28.23 4.0793 IC H17R C23 *C21 H17T 2.7536 48.58 -46.56 41.68 3.2943 IC C22 C23 C24 C25 1.5527 114.00 -64.25 114.28 1.5363 IC C25 C23 *C24 H4R 1.5363 114.28 -119.34 107.37 1.1125 IC H4R C23 *C24 H4S 1.1125 107.37 -116.53 110.36 1.1105 IC C23 C24 C25 C26 1.5450 114.28 -174.25 112.52 1.5387 IC C26 C24 *C25 H5R 1.5387 112.52 -120.60 109.83 1.1130 IC H5R C24 *C25 H5S 1.1130 109.83 -117.76 108.40 1.1109 IC C24 C25 C26 C27 1.5363 112.52 168.22 113.60 1.5464 IC C27 C25 *C26 H6R 1.5464 113.60 -121.40 109.83 1.1119 IC H6R C25 *C26 H6S 1.1119 109.83 -116.45 107.75 1.1116 IC C25 C26 C27 C28 1.5387 113.60 160.56 112.30 1.5456 IC C28 C26 *C27 C218 1.5456 112.30 124.00 110.81 1.5396 IC C218 C26 *C27 H7R 1.5396 110.81 118.13 108.02 1.1159 IC C26 C27 C218 H18R 1.5464 110.81 -60.09 110.29 1.1107 IC H18R C27 *C21 H18S 7.5851 14.82 -57.73 10.67 8.0633 IC H18R C27 *C21 H18T 7.5851 14.82 -42.12 19.07 6.7094 IC C26 C27 C28 C29 1.5464 112.30 -75.09 112.89 1.5372 IC C29 C27 *C28 H8R 1.5372 112.89 -119.68 108.66 1.1131 IC H8R C27 *C28 H8S 1.1131 108.66 -117.27 109.20 1.1112 IC C27 C28 C29 C210 1.5456 112.89 179.30 113.66 1.5383 IC C210 C28 *C29 H9R 1.5383 113.66 -121.19 109.51 1.1120 IC H9R C28 *C29 H9S 1.1120 109.51 -116.95 108.20 1.1126 IC C28 C29 C210 C211 1.5372 113.66 -172.26 112.87 1.5465 IC C211 C29 *C21 H10R 8.8251 14.77 26.11 1.85 9.4582 IC H10R C29 *C21 H10S 9.4582 1.85 -92.09 10.42 8.8773 IC C29 C210 C211 C212 1.5383 112.87 172.46 113.09 1.5448 IC C212 C210 *C21 C219 10.2252 12.36 50.27 16.71 8.8863 IC C219 C210 *C21 H11R 8.8863 16.71 -51.76 14.39 8.0944 IC C210 C211 C219 H19R 1.5465 111.91 179.48 110.18 1.1106 IC H19R C211 *C21 H19S 9.2485 13.65 35.92 13.87 7.9690 IC H19R C211 *C21 H19T 9.2485 13.65 47.84 12.41 9.7106 IC C210 C211 C212 C213 1.5465 113.09 -60.75 114.64 1.5370 IC C213 C211 *C21 H12R 10.5568 11.48 70.96 8.41 10.4564 IC H12R C211 *C21 H12S 10.4564 8.41 -149.75 0.83 11.0057 IC C211 C212 C213 C214 1.5448 114.64 -162.28 111.85 1.5374 IC C214 C212 *C21 H13R 11.8729 10.11 -52.06 11.53 10.7706 IC H13R C212 *C21 H13S 10.7706 11.53 41.50 12.16 9.7689 IC C212 C213 C214 C215 1.5370 111.85 -173.72 115.06 1.5438 IC C215 C213 *C21 H14R 12.5637 8.23 66.49 9.18 11.7825 IC H14R C213 *C21 H14S 11.7825 9.18 46.88 3.08 12.6348 IC C213 C214 C215 C220 1.5374 115.06 -177.66 110.12 1.5377 IC C220 C214 *C21 C216 13.8861 6.81 -17.22 12.43 11.7900 IC C220 C214 *C21 H15R 13.8861 6.81 -61.69 8.88 12.8837 IC C214 C215 C220 H20R 1.5438 110.12 -176.18 110.52 1.1102 IC H20R C215 *C22 H20S 14.9501 3.66 67.06 7.13 14.3271 IC H20R C215 *C22 H20T 14.9501 3.66 134.23 3.85 14.9294 IC C214 C215 C216 H16R 1.5438 112.62 -56.60 110.30 1.1104 IC H16R C215 *C21 H16S 11.5039 9.13 -43.63 10.00 12.5173 IC H16R C215 *C21 H16T 11.5039 9.13 -63.83 7.14 10.9266 IC C31 C32 C33 C34 1.5182 109.71 159.75 112.55 1.5415 IC C34 C32 *C33 C317 1.5415 112.55 124.89 110.58 1.5378 IC C317 C32 *C33 H3X 1.5378 110.58 118.15 108.74 1.1188 IC C32 C33 C317 H17X 1.5454 110.58 179.81 110.56 1.1102 IC H17X C33 *C31 H17Y 4.1006 27.07 5.88 48.25 2.8193 IC H17X C33 *C31 H17Z 4.1006 27.07 47.05 36.85 3.5936 IC C32 C33 C34 C35 1.5454 112.55 -63.23 112.93 1.5379 IC C35 C33 *C34 H4X 1.5379 112.93 -119.35 107.22 1.1137 IC H4X C33 *C34 H4Y 1.1137 107.22 -116.92 110.30 1.1110 IC C33 C34 C35 C36 1.5415 112.93 -150.58 112.65 1.5362 IC C36 C34 *C35 H5X 1.5362 112.65 -123.48 109.14 1.1113 IC H5X C34 *C35 H5Y 1.1113 109.14 -116.94 108.81 1.1142 IC C34 C35 C36 C37 1.5379 112.65 176.72 113.84 1.5439 IC C37 C35 *C36 H6X 1.5439 113.84 -119.26 107.42 1.1144 IC H6X C35 *C36 H6Y 1.1144 107.42 -117.09 110.33 1.1107 IC C35 C36 C37 C38 1.5362 113.84 72.60 112.19 1.5458 IC C38 C36 *C37 C318 1.5458 112.19 125.01 110.06 1.5399 IC C318 C36 *C37 H7X 1.5399 110.06 116.88 107.24 1.1163 IC C36 C37 C318 H18X 1.5439 110.06 58.61 110.20 1.1107 IC H18X C37 *C31 H18Y 8.0035 13.50 61.30 8.18 8.5488 IC H18X C37 *C31 H18Z 8.0035 13.50 -56.48 5.70 8.7072 IC C36 C37 C38 C39 1.5439 112.19 -166.57 113.01 1.5371 IC C39 C37 *C38 H8X 1.5371 113.01 -122.96 109.28 1.1113 IC H8X C37 *C38 H8Y 1.1113 109.28 -116.96 108.98 1.1103 IC C37 C38 C39 C310 1.5458 113.01 172.46 113.51 1.5388 IC C310 C38 *C39 H9X 1.5388 113.51 -121.66 107.92 1.1115 IC H9X C38 *C39 H9Y 1.1115 107.92 -117.07 109.46 1.1125 IC C38 C39 C310 C311 1.5371 113.51 -179.74 112.96 1.5472 IC C311 C39 *C31 H10X 9.6196 12.73 -63.53 12.18 9.0983 IC H10X C39 *C31 H10Y 9.0983 12.18 32.58 15.92 7.8259 IC C39 C310 C311 C312 1.5388 112.96 -167.32 113.47 1.5463 IC C312 C310 *C31 C319 10.6275 9.09 48.83 15.96 9.1970 IC C319 C310 *C31 H11X 9.1970 15.96 39.03 7.71 10.2822 IC C310 C311 C319 H19X 1.5472 111.24 -59.97 111.11 1.1088 IC H19X C311 *C31 H19Y 8.7039 12.54 -30.25 12.32 10.1580 IC H19X C311 *C31 H19Z 8.7039 12.54 -57.85 12.27 8.6253 IC C310 C311 C312 C313 1.5472 113.47 58.94 114.52 1.5362 IC C313 C311 *C31 H12X 11.4140 10.25 50.34 12.16 10.2171 IC H12X C311 *C31 H12Y 10.2171 12.16 27.15 6.49 11.4256 IC C311 C312 C313 C314 1.5463 114.52 166.86 112.83 1.5380 IC C314 C312 *C31 H13X 12.7000 7.43 -23.00 11.55 10.8385 IC H13X C312 *C31 H13Y 10.8385 11.55 -42.09 9.43 11.7838 IC C312 C313 C314 C315 1.5362 112.83 175.69 113.23 1.5430 IC C315 C313 *C31 H14X 13.5725 6.45 63.75 8.98 12.5386 IC H14X C313 *C31 H14Y 12.5386 8.98 51.08 4.41 13.3538 IC C313 C314 C315 C320 1.5380 113.23 -76.09 111.76 1.5380 IC C320 C314 *C31 C316 13.1505 11.15 -3.10 4.28 15.0224 IC C320 C314 *C31 H15X 13.1505 11.15 -53.03 8.50 13.6291 IC C314 C315 C320 H20X 1.5430 111.76 -70.16 110.13 1.1108 IC H20X C315 *C32 H20Y 12.2853 10.07 -48.22 9.97 12.6214 IC H20X C315 *C32 H20Z 12.2853 10.07 -35.66 7.56 10.9345 IC C314 C315 C316 H16X 1.5430 111.18 -179.80 110.31 1.1107 IC H16X C315 *C31 H16Y 15.6835 2.24 86.06 6.14 15.1307 IC H16X C315 *C31 H16Z 15.6835 2.24 162.35 4.41 15.4561 IC C13 C12 *N C14 1.5002 109.10 -120.54 109.79 1.4983 IC C13 C12 *N C15 1.5002 109.10 119.20 109.17 1.5010 IC C12 N C13 H13A 1.5162 109.10 -59.54 110.98 1.0839 IC H13A N *C13 H13B 1.0839 110.98 -121.90 111.84 1.0802 IC H13A N *C13 H13C 1.0839 110.98 117.68 109.78 1.0875 IC C12 N C14 H14A 1.5162 109.79 58.97 110.86 1.0845 IC H14A N *C14 H14B 1.0845 110.86 -119.40 110.72 1.0849 IC H14A N *C14 H14C 1.0845 110.86 120.42 111.18 1.0823 IC C12 N C15 H15A 1.5162 109.17 58.01 111.00 1.0846 IC H15A N *C15 H15B 1.0846 111.00 -117.39 109.91 1.0875 IC H15A N *C15 H15C 1.0846 111.00 122.00 111.98 1.0800 IC C13 N C12 C11 1.5002 109.10 -60.68 116.25 1.5198 IC C11 N *C12 H12A 1.5198 116.25 -120.88 111.48 1.0866 IC H12A N *C12 H12B 1.0866 111.48 -117.64 111.70 1.0856 IC N C12 C11 O12 1.5162 116.25 179.33 102.76 1.4136 IC O12 C12 *C11 H11A 1.4136 102.76 -118.22 112.41 1.1137 IC H11A C12 *C11 H11B 1.1137 112.41 -122.45 110.63 1.1171 IC C12 C11 O12 P 1.5198 102.76 164.00 118.11 1.5872 IC C11 O12 P O11 1.4136 118.11 50.71 100.60 1.5904 IC O11 O12 *P O13 1.5904 100.60 -113.84 106.86 1.4799 IC O11 O12 *P O14 1.5904 100.60 116.28 109.07 1.4728 IC O12 P O11 C1 1.5872 100.60 -113.39 118.16 1.4304 IC P O11 C1 C2 1.5904 118.16 -173.91 111.37 1.5491 IC C2 O11 *C1 HA 1.5491 111.37 -120.97 110.98 1.1135 IC HA O11 *C1 HB 1.1135 110.98 -120.12 110.31 1.1172 IC O11 C1 C2 C3 1.4304 111.37 170.15 109.23 1.5574 IC C3 C1 *C2 O21 1.5574 109.23 120.62 109.14 1.4452 IC C3 C1 *C2 HS 1.5574 109.23 -117.59 106.46 1.1174 IC C1 C2 O21 C21 1.5491 109.14 150.68 114.41 1.3285 IC C2 O21 C21 C22 1.4452 114.41 176.87 109.25 1.5285 IC C22 O21 *C21 O22 1.5285 109.25 179.37 126.18 1.2162 IC O21 C21 C22 C23 1.3285 109.25 -111.60 112.63 1.5527 IC C23 C21 *C22 H2R 1.5527 112.63 -121.74 107.41 1.1074 IC H2R C21 *C22 H2S 1.1074 107.41 -116.96 108.74 1.1080 IC C1 C2 C3 O31 1.5491 109.23 -179.19 113.15 1.4399 IC O31 C2 *C3 HX 1.4399 113.15 -119.05 106.76 1.1127 IC HX C2 *C3 HY 1.1127 106.76 -115.24 109.47 1.1145 IC C2 C3 O31 C31 1.5574 113.15 80.22 114.41 1.3349 IC C3 O31 C31 C32 1.4399 114.41 -176.59 108.40 1.5182 IC C32 O31 *C31 O32 1.5182 108.40 -178.01 125.70 1.2157 IC O31 C31 C32 C33 1.3349 108.40 -75.68 109.71 1.5454 IC C33 C31 *C32 H2X 1.5454 109.71 -121.47 108.57 1.1076 IC H2X C31 *C32 H2Y 1.1076 108.57 -117.26 107.31 1.1076 IC C21 C22 C23 C24 1.5285 112.63 -67.95 114.00 1.5450 IC C24 C22 *C23 C217 1.5450 114.00 125.71 111.36 1.5389 IC C217 C22 *C23 H3R 1.5389 111.36 116.87 107.04 1.1178 IC C22 C23 C217 H17R 1.5527 111.36 -67.24 110.75 1.1112 IC H17R C23 *C21 H17S 1.1112 110.75 -119.27 110.24 1.1110 IC H17R C23 *C21 H17T 1.1112 110.75 120.46 110.74 1.1098 IC C22 C23 C24 C25 1.5527 114.00 -64.25 114.28 1.5363 IC C25 C23 *C24 H4R 1.5363 114.28 -119.34 107.37 1.1125 IC H4R C23 *C24 H4S 1.1125 107.37 -116.53 110.36 1.1105 IC C23 C24 C25 C26 1.5450 114.28 -174.25 112.52 1.5387 IC C26 C24 *C25 H5R 1.5387 112.52 -120.60 109.83 1.1130 IC H5R C24 *C25 H5S 1.1130 109.83 -117.76 108.40 1.1109 IC C24 C25 C26 C27 1.5363 112.52 168.22 113.60 1.5464 IC C27 C25 *C26 H6R 1.5464 113.60 -121.40 109.83 1.1119 IC H6R C25 *C26 H6S 1.1119 109.83 -116.45 107.75 1.1116 IC C25 C26 C27 C28 1.5387 113.60 160.56 112.30 1.5456 IC C28 C26 *C27 C218 1.5456 112.30 124.00 110.81 1.5396 IC C218 C26 *C27 H7R 1.5396 110.81 118.13 108.02 1.1159 IC C26 C27 C218 H18R 1.5464 110.81 -60.09 110.29 1.1107 IC H18R C27 *C21 H18S 1.1107 110.29 -120.03 110.54 1.1100 IC H18R C27 *C21 H18T 1.1107 110.29 120.01 110.67 1.1092 IC C26 C27 C28 C29 1.5464 112.30 -75.09 112.89 1.5372 IC C29 C27 *C28 H8R 1.5372 112.89 -119.68 108.66 1.1131 IC H8R C27 *C28 H8S 1.1131 108.66 -117.27 109.20 1.1112 IC C27 C28 C29 C210 1.5456 112.89 179.30 113.66 1.5383 IC C210 C28 *C29 H9R 1.5383 113.66 -121.19 109.51 1.1120 IC H9R C28 *C29 H9S 1.1120 109.51 -116.95 108.20 1.1126 IC C28 C29 C210 C211 1.5372 113.66 -172.26 112.87 1.5465 IC C211 C29 *C21 H10R 1.5465 112.87 -122.46 109.95 1.1111 IC H10R C29 *C21 H10S 1.1111 109.95 -117.30 107.81 1.1120 IC C29 C210 C211 C212 1.5383 112.87 172.46 113.09 1.5448 IC C212 C210 *C21 C219 1.5448 113.09 124.32 111.91 1.5404 IC C219 C210 *C21 H11R 1.5404 111.91 117.85 107.24 1.1168 IC C210 C211 C219 H19R 1.5465 111.91 179.48 110.18 1.1106 IC H19R C211 *C21 H19S 1.1106 110.18 -119.57 111.09 1.1092 IC H19R C211 *C21 H19T 1.1106 110.18 119.78 110.29 1.1102 IC C210 C211 C212 C213 1.5465 113.09 -60.75 114.64 1.5370 IC C213 C211 *C21 H12R 1.5370 114.64 -119.75 107.17 1.1142 IC H12R C211 *C21 H12S 1.1142 107.17 -116.41 109.65 1.1112 IC C211 C212 C213 C214 1.5448 114.64 -162.28 111.85 1.5374 IC C214 C212 *C21 H13R 1.5374 111.85 -121.89 109.61 1.1120 IC H13R C212 *C21 H13S 1.1120 109.61 -117.75 108.52 1.1130 IC C212 C213 C214 C215 1.5370 111.85 -173.72 115.06 1.5438 IC C215 C213 *C21 H14R 1.5438 115.06 -121.85 108.56 1.1129 IC H14R C213 *C21 H14S 1.1129 108.56 -116.70 108.75 1.1130 IC C213 C214 C215 C220 1.5374 115.06 -177.66 110.12 1.5377 IC C220 C214 *C21 C216 1.5377 110.12 123.13 112.62 1.5376 IC C220 C214 *C21 H15R 1.5377 110.12 -117.80 107.84 1.1164 IC C214 C215 C220 H20R 1.5438 110.12 -176.18 110.52 1.1102 IC H20R C215 *C22 H20S 1.1102 110.52 -119.77 110.07 1.1111 IC H20R C215 *C22 H20T 1.1102 110.52 120.39 110.56 1.1103 IC C214 C215 C216 H16R 1.5438 112.62 -56.60 110.30 1.1104 IC H16R C215 *C21 H16S 1.1104 110.30 -119.87 110.26 1.1105 IC H16R C215 *C21 H16T 1.1104 110.30 120.39 110.82 1.1099 IC C31 C32 C33 C34 1.5182 109.71 159.75 112.55 1.5415 IC C34 C32 *C33 C317 1.5415 112.55 124.89 110.58 1.5378 IC C317 C32 *C33 H3X 1.5378 110.58 118.15 108.74 1.1188 IC C32 C33 C317 H17X 1.5454 110.58 179.81 110.56 1.1102 IC H17X C33 *C31 H17Y 1.1102 110.56 -120.19 110.88 1.1112 IC H17X C33 *C31 H17Z 1.1102 110.56 119.98 110.27 1.1110 IC C32 C33 C34 C35 1.5454 112.55 -63.23 112.93 1.5379 IC C35 C33 *C34 H4X 1.5379 112.93 -119.35 107.22 1.1137 IC H4X C33 *C34 H4Y 1.1137 107.22 -116.92 110.30 1.1110 IC C33 C34 C35 C36 1.5415 112.93 -150.58 112.65 1.5362 IC C36 C34 *C35 H5X 1.5362 112.65 -123.48 109.14 1.1113 IC H5X C34 *C35 H5Y 1.1113 109.14 -116.94 108.81 1.1142 IC C34 C35 C36 C37 1.5379 112.65 176.72 113.84 1.5439 IC C37 C35 *C36 H6X 1.5439 113.84 -119.26 107.42 1.1144 IC H6X C35 *C36 H6Y 1.1144 107.42 -117.09 110.33 1.1107 IC C35 C36 C37 C38 1.5362 113.84 72.60 112.19 1.5458 IC C38 C36 *C37 C318 1.5458 112.19 125.01 110.06 1.5399 IC C318 C36 *C37 H7X 1.5399 110.06 116.88 107.24 1.1163 IC C36 C37 C318 H18X 1.5439 110.06 58.61 110.20 1.1107 IC H18X C37 *C31 H18Y 1.1107 110.20 -119.68 110.20 1.1104 IC H18X C37 *C31 H18Z 1.1107 110.20 119.82 111.09 1.1091 IC C36 C37 C38 C39 1.5439 112.19 -166.57 113.01 1.5371 IC C39 C37 *C38 H8X 1.5371 113.01 -122.96 109.28 1.1113 IC H8X C37 *C38 H8Y 1.1113 109.28 -116.96 108.98 1.1103 IC C37 C38 C39 C310 1.5458 113.01 172.46 113.51 1.5388 IC C310 C38 *C39 H9X 1.5388 113.51 -121.66 107.92 1.1115 IC H9X C38 *C39 H9Y 1.1115 107.92 -117.07 109.46 1.1125 IC C38 C39 C310 C311 1.5371 113.51 -179.74 112.96 1.5472 IC C311 C39 *C31 H10X 1.5472 112.96 -121.19 107.40 1.1111 IC H10X C39 *C31 H10Y 1.1111 107.40 -116.88 109.92 1.1115 IC C39 C310 C311 C312 1.5388 112.96 -167.32 113.47 1.5463 IC C312 C310 *C31 C319 1.5463 113.47 -123.93 111.24 1.5407 IC C319 C310 *C31 H11X 1.5407 111.24 -118.12 107.33 1.1162 IC C310 C311 C319 H19X 1.5472 111.24 -59.97 111.11 1.1088 IC H19X C311 *C31 H19Y 1.1088 111.11 -119.99 110.29 1.1102 IC H19X C311 *C31 H19Z 1.1088 111.11 120.25 109.98 1.1108 IC C310 C311 C312 C313 1.5472 113.47 58.94 114.52 1.5362 IC C313 C311 *C31 H12X 1.5362 114.52 -123.20 109.44 1.1104 IC H12X C311 *C31 H12Y 1.1104 109.44 -116.43 107.60 1.1135 IC C311 C312 C313 C314 1.5463 114.52 166.86 112.83 1.5380 IC C314 C312 *C31 H13X 1.5380 112.83 121.91 108.99 1.1111 IC H13X C312 *C31 H13Y 1.1111 108.99 117.42 109.13 1.1134 IC C312 C313 C314 C315 1.5362 112.83 175.69 113.23 1.5430 IC C315 C313 *C31 H14X 1.5430 113.23 -122.27 110.11 1.1116 IC H14X C313 *C31 H14Y 1.1116 110.11 -117.34 108.02 1.1132 IC C313 C314 C315 C320 1.5380 113.23 -76.09 111.76 1.5380 IC C320 C314 *C31 C316 1.5380 111.76 -123.35 111.18 1.5373 IC C320 C314 *C31 H15X 1.5380 111.76 118.82 107.54 1.1166 IC C314 C315 C320 H20X 1.5430 111.76 -70.16 110.13 1.1108 IC H20X C315 *C32 H20Y 1.1108 110.13 -119.63 110.29 1.1104 IC H20X C315 *C32 H20Z 1.1108 110.13 120.11 111.16 1.1091 IC C314 C315 C316 H16X 1.5430 111.18 -179.80 110.31 1.1107 IC H16X C315 *C31 H16Y 1.1107 110.31 -119.89 110.32 1.1105 IC H16X C315 *C31 H16Z 1.1107 110.31 119.99 110.50 1.1104 PATCHING FIRS NONE LAST NONE RESI PMPG -1.00! ! ! ! (Wonpil Im, modified based on POPG) ! (Kunal Pandit, modified again back to POPG) ! (Kunal Pandit, modified again to 4_733) ! ! C16:0 - CH2 ! | ! cyC17:0 - 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 -0.66 ! | ATOM HO3 HOL 0.43 ! H13B--C13---OC3--HO3 GROUP ! | ATOM C12 CTL1 0.14 ! | ATOM H12A HAL1 0.09 ! | ATOM OC2 OHL -0.66 ! H12A--C12---OC2--HO2 ATOM HO2 HOL 0.43 ! | GROUP ! | alpha5 ATOM C11 CTL2 -0.08 ! | ATOM H11A HAL2 0.09 ! H11A--C11---H11B ATOM H11B HAL2 0.09 ! | alpha4 ATOM P PL 1.50 ! (-) O13 O12 ATOM O13 O2L -0.78 ! \ / alpha3 ATOM O14 O2L -0.78 ! P (+) ATOM O11 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 CG3RC1 -0.09 ! | | ATOM H9R HGA1 0.09 ! H9R ---C29 H17R | GROUP ! |\ / | ATOM C217 CG3C31 -0.18 ! | \ / | ATOM H17R HGA2 0.09 ! | C217 | ATOM H17S HGA2 0.09 ! | / \ | GROUP ! |/ \ | ATOM C210 CG3RC1 -0.09 ! H10R ---C210 H17S | ATOM H10R HGA1 0.09 ! | | GROUP ! | | ATOM C211 CTL2 -0.18 ! | | ATOM H11R HAL2 0.09 ! H11R---C211--H121 | 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 BOND O12 P P O11 P O13 P O14 ! Glycerol Backbone BOND C1 HA C1 HB C1 C2 C1 O11 BOND C2 HS C2 C3 C2 O21 BOND C3 HX C3 HY C3 O31 ! Chain from C2 BOND O21 C21 BOND C21 C22 DOUBLE C21 O22 BOND C22 H2R C22 H2S C22 C23 BOND C23 H3R C23 H3S C23 C24 BOND C24 H4R C24 H4S C24 C25 BOND C25 H5R C25 H5S C25 C26 BOND C26 H6R C26 H6S C26 C27 BOND C27 H7R C27 H7S C27 C28 BOND C28 H8R C28 H8S C28 C29 BOND C29 H9R C29 C210 C29 C217 BOND C210 H10R C210 C211 C210 C217 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 BOND C217 H17R C217 H17S ! 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, geometry minimize IC O12 C11 C12 C13 1.4341 110.34 68.36 111.75 1.5474 IC O12 C11 C12 OC2 1.4341 110.34 -169.48 109.34 1.4251 IC C11 C12 C13 OC3 1.5475 111.75 -52.46 110.85 1.4270 IC OC2 C12 C13 OC3 1.4251 110.11 -174.18 110.85 1.4270 IC C12 C11 O12 P 1.5475 110.34 102.36 119.61 1.5931 IC C11 O12 P O11 1.4341 119.61 -141.96 101.59 1.5838 IC O11 O12 *P O13 1.5838 101.59 -115.76 109.03 1.4768 IC O11 O12 *P O14 1.5838 101.59 114.36 108.79 1.4780 IC O12 P O11 C1 1.5931 101.59 61.22 120.90 1.4293 IC P O11 C1 C2 1.5838 120.90 90.47 112.12 1.5534 IC C2 O11 *C1 HA 1.5534 112.12 -124.08 112.81 1.1125 IC HA O11 *C1 HB 1.1125 112.81 -117.85 107.89 1.1127 IC O11 C1 C2 O21 1.4293 112.12 165.36 108.44 1.4443 IC O21 C1 *C2 C3 1.4443 108.44 -120.44 110.97 1.5541 IC C3 C1 *C2 HS 1.5541 110.97 -116.97 108.83 1.1173 IC C1 C2 O21 C21 1.5534 108.44 76.97 113.40 1.3245 IC C2 O21 C21 C22 1.4443 113.40 -163.80 111.46 1.5374 IC C22 O21 *C21 O22 1.5374 111.46 177.99 125.98 1.2162 IC O21 C21 C22 C23 1.3245 111.46 -0.07 116.63 1.5492 IC C23 C21 *C22 H2R 1.5492 116.63 -124.89 107.74 1.1073 IC H2R C21 *C22 H2S 1.1073 107.74 -114.83 105.01 1.1116 IC C1 C2 C3 O31 1.5534 110.97 -175.43 111.44 1.4475 IC O31 C2 *C3 HX 1.4475 111.44 -122.10 108.21 1.1130 IC HX C2 *C3 HY 1.1130 108.21 -116.48 106.55 1.1173 IC C2 C3 O31 C31 1.5541 111.44 167.39 112.82 1.3263 IC C3 O31 C31 C32 1.4475 112.82 -178.62 109.86 1.5284 IC C32 O31 *C31 O32 1.5284 109.86 -177.17 125.75 1.2185 IC O31 C31 C32 C33 1.3263 109.86 141.72 111.59 1.5474 IC C33 C31 *C32 H2X 1.5474 111.59 -122.41 109.36 1.1083 IC H2X C31 *C32 H2Y 1.1083 109.36 -117.27 106.19 1.1085 IC C21 C22 C23 C24 1.5374 116.63 -83.54 112.96 1.5356 IC C24 C22 *C23 H3R 1.5356 112.96 -118.51 107.87 1.1148 IC H3R C22 *C23 H3S 1.1148 107.87 -116.64 110.55 1.1118 IC C22 C23 C24 C25 1.5492 112.96 -174.20 113.28 1.5394 IC C25 C23 *C24 H4R 1.5394 113.28 -123.19 109.36 1.1121 IC H4R C23 *C24 H4S 1.1121 109.36 -116.67 108.42 1.1137 IC C23 C24 C25 C26 1.5356 113.28 -65.77 114.60 1.5384 IC C24 C25 C26 C27 1.5394 114.60 -66.19 113.33 1.5348 IC C25 C26 C27 C28 1.5384 113.33 179.14 112.83 1.5365 IC C26 C27 C28 C29 1.5348 112.83 173.76 110.31 1.5268 IC C27 C28 C29 C210 1.5365 110.31 -77.38 118.89 1.5088 IC C28 C29 C210 C211 1.5268 118.89 -8.11 121.57 1.5303 IC C29 C210 C211 C212 1.5088 121.57 -156.81 109.50 1.5373 IC C210 C211 C212 C213 1.5303 109.50 170.79 114.90 1.5375 IC C211 C212 C213 C214 1.5373 114.90 -62.35 113.49 1.5376 IC C212 C213 C214 C215 1.5375 113.49 -166.75 113.77 1.5368 IC C213 C214 C215 C216 1.5376 113.77 73.09 114.06 1.5331 IC C27 C28 C29 C217 1.5365 110.31 -147.53 118.13 1.5229 IC C28 C29 C217 C210 1.5268 118.13 109.15 59.22 1.5310 IC C29 C217 C210 C211 1.5229 59.22 -114.45 112.74 1.5303 IC C217 C210 C211 C212 1.5310 112.74 -88.92 109.50 1.5373 IC C31 C32 C33 C34 1.5284 111.59 167.80 113.94 1.5388 IC C34 C32 *C33 H3X 1.5388 113.94 -121.81 109.88 1.1145 IC H3X C32 *C33 H3Y 1.1145 109.88 -116.46 108.93 1.1143 IC C32 C33 C34 C35 1.5474 113.94 -60.84 115.08 1.5405 IC C35 C33 *C34 H4X 1.5405 115.08 -120.85 107.86 1.1144 IC H4X C33 *C34 H4Y 1.1144 107.86 -116.44 108.97 1.1129 IC C33 C34 C35 C36 1.5388 115.08 -51.92 113.77 1.5360 IC C36 C34 *C35 H5X 1.5360 113.77 -121.36 108.56 1.1132 IC H5X C34 *C35 H5Y 1.1132 108.56 -116.72 109.40 1.1122 IC C34 C35 C36 C37 1.5405 113.77 -175.56 113.09 1.5343 IC C37 C35 *C36 H6X 1.5343 113.09 -120.55 109.13 1.1139 IC H6X C35 *C36 H6Y 1.1139 109.13 -117.44 109.41 1.1126 IC C35 C36 C37 C38 1.5360 113.09 -173.55 111.94 1.5343 IC C38 C36 *C37 H7X 1.5343 111.94 -121.99 109.56 1.1121 IC H7X C36 *C37 H7Y 1.1121 109.56 -117.71 108.86 1.1135 IC C36 C37 C38 C39 1.5343 111.94 177.58 112.98 1.5339 IC C39 C37 *C38 H8X 1.5339 112.98 -120.59 108.43 1.1143 IC H8X C37 *C38 H8Y 1.1143 108.43 -117.05 109.60 1.1126 IC C37 C38 C39 C310 1.5343 112.98 -172.72 112.13 1.5349 IC C310 C38 *C39 H9X 1.5349 112.13 -122.49 109.38 1.1119 IC C38 C39 C310 C311 1.5339 112.13 169.28 114.08 1.5375 IC C311 C39 *C31 H10X 9.5407 11.16 21.62 16.32 7.6655 IC C39 C310 C311 C312 1.5349 114.08 58.76 113.80 1.5363 IC C312 C310 *C31 H11X 10.5736 7.08 58.00 12.27 9.3651 IC H11X C310 *C31 H11Y 9.3651 12.27 52.38 7.29 10.0884 IC C310 C311 C312 C313 1.5375 113.80 172.81 113.45 1.5378 IC C313 C311 *C31 H12X 11.9263 5.14 -68.99 9.97 10.8129 IC H12X C311 *C31 H12Y 10.8129 9.97 49.90 11.85 10.2617 IC C311 C312 C313 C314 1.5363 113.45 -71.31 113.37 1.5364 IC C314 C312 *C31 H13X 12.7432 6.79 -128.64 3.95 12.5869 IC H13X C312 *C31 H13Y 12.5869 3.95 58.19 9.02 11.8542 IC C312 C313 C314 C315 1.5378 113.37 -175.57 112.81 1.5340 IC C315 C313 *C31 H14X 14.1516 5.56 9.82 10.19 12.2886 IC H14X C313 *C31 H14Y 12.2886 10.19 47.00 8.96 12.9014 IC C313 C314 C315 C316 1.5364 112.81 178.54 113.21 1.5310 IC C316 C314 *C31 H15X 15.0801 4.31 -149.57 4.20 14.6643 IC H15X C314 *C31 H15Y 14.6643 4.20 69.06 7.10 14.1316 IC C314 C315 C316 H16X 1.5340 113.21 59.81 110.45 1.1115 IC H16X C315 *C31 H16Y 14.7359 8.36 49.34 7.37 15.2492 IC H16X C315 *C31 H16Z 14.7359 8.36 -2.99 3.89 16.0817 IC OC3 C12 *C13 H13A 1.4270 110.85 119.79 108.69 1.1123 IC OC3 C12 *C13 H13B 1.4270 110.85 -121.57 109.60 1.1113 IC C12 C13 OC3 HO3 1.5474 110.85 23.87 103.97 0.9818 IC OC3 C13 C12 C11 1.4270 110.85 -52.46 111.75 1.5475 IC C11 C13 *C12 OC2 1.5475 111.75 -121.72 110.11 1.4251 IC OC2 C13 *C12 H12A 1.4251 110.11 -118.95 108.53 1.1159 IC C13 C12 OC2 HO2 1.5474 110.11 -172.38 104.03 0.9621 IC C13 C12 C11 O12 1.5474 111.75 68.36 110.34 1.4341 IC O12 C12 *C11 H11A 1.4341 110.34 -119.17 108.14 1.1130 IC H11A C12 *C11 H11B 1.1130 108.14 -115.77 109.66 1.1170 IC C12 C11 O12 P 1.5475 110.34 102.36 119.61 1.5931 IC C11 O12 P O11 1.4341 119.61 -141.96 101.59 1.5838 IC O11 O12 *P O13 1.5838 101.59 -115.76 109.03 1.4768 IC O11 O12 *P O14 1.5838 101.59 114.36 108.79 1.4780 IC O12 P O11 C1 1.5931 101.59 61.22 120.90 1.4293 IC P O11 C1 C2 1.5838 120.90 90.47 112.12 1.5534 IC C2 O11 *C1 HA 1.5534 112.12 -124.08 112.81 1.1125 IC HA O11 *C1 HB 1.1125 112.81 -117.85 107.89 1.1127 IC O11 C1 C2 C3 1.4293 112.12 44.92 110.97 1.5541 IC C3 C1 *C2 O21 1.5541 110.97 120.44 108.44 1.4443 IC C3 C1 *C2 HS 1.5541 110.97 -116.97 108.83 1.1173 IC C1 C2 O21 C21 1.5534 108.44 76.97 113.40 1.3245 IC C2 O21 C21 C22 1.4443 113.40 -163.80 111.46 1.5374 IC C22 O21 *C21 O22 1.5374 111.46 177.99 125.98 1.2162 IC O21 C21 C22 C23 1.3245 111.46 -0.07 116.63 1.5492 IC C23 C21 *C22 H2R 1.5492 116.63 -124.89 107.74 1.1073 IC H2R C21 *C22 H2S 1.1073 107.74 -114.83 105.01 1.1116 IC C1 C2 C3 O31 1.5534 110.97 -175.43 111.44 1.4475 IC O31 C2 *C3 HX 1.4475 111.44 -122.10 108.21 1.1130 IC HX C2 *C3 HY 1.1130 108.21 -116.48 106.55 1.1173 IC C2 C3 O31 C31 1.5541 111.44 167.39 112.82 1.3263 IC C3 O31 C31 C32 1.4475 112.82 -178.62 109.86 1.5284 IC C32 O31 *C31 O32 1.5284 109.86 -177.17 125.75 1.2185 IC O31 C31 C32 C33 1.3263 109.86 141.72 111.59 1.5474 IC C33 C31 *C32 H2X 1.5474 111.59 -122.41 109.36 1.1083 IC H2X C31 *C32 H2Y 1.1083 109.36 -117.27 106.19 1.1085 IC C21 C22 C23 C24 1.5374 116.63 -83.54 112.96 1.5356 IC C24 C22 *C23 H3R 1.5356 112.96 -118.51 107.87 1.1148 IC H3R C22 *C23 H3S 1.1148 107.87 -116.64 110.55 1.1118 IC C22 C23 C24 C25 1.5492 112.96 -174.20 113.28 1.5394 IC C25 C23 *C24 H4R 1.5394 113.28 -123.19 109.36 1.1121 IC H4R C23 *C24 H4S 1.1121 109.36 -116.67 108.42 1.1137 IC C23 C24 C25 C26 1.5356 113.28 -65.77 114.60 1.5384 IC C26 C24 *C25 H5R 1.5384 114.60 -121.62 108.86 1.1132 IC H5R C24 *C25 H5S 1.1132 108.86 -116.75 108.38 1.1133 IC C24 C25 C26 C27 1.5394 114.60 -66.19 113.33 1.5348 IC C27 C25 *C26 H6R 1.5348 113.33 -120.40 108.65 1.1135 IC H6R C25 *C26 H6S 1.1135 108.65 -117.12 109.85 1.1117 IC C25 C26 C27 C28 1.5384 113.33 179.14 112.83 1.5365 IC C28 C26 *C27 H7R 1.5365 112.83 -120.50 109.77 1.1136 IC H7R C26 *C27 H7S 1.1136 109.77 -117.45 108.82 1.1115 IC C26 C27 C28 C29 1.5348 112.83 173.76 110.31 1.5268 IC C29 C27 *C28 H8R 1.5268 110.31 -122.73 109.79 1.1089 IC H8R C27 *C28 H8S 1.1089 109.79 -117.24 109.17 1.1131 IC C27 C28 C29 C210 1.5365 110.31 -77.38 118.89 1.5088 IC C210 C28 *C29 C217 1.5088 118.89 -70.15 118.13 1.5229 IC C210 C28 *C29 H9R 1.5088 118.89 145.80 117.46 1.1021 IC C210 C29 *C217 H17R 1.5310 59.22 104.65 112.88 1.0808 IC C210 C29 *C217 H17S 1.5310 59.22 -105.41 113.26 1.0793 IC C217 C29 *C210 C211 1.5310 60.12 99.80 121.57 1.5303 IC C211 C29 *C210 H10R 1.5303 121.57 155.57 115.53 1.1018 IC C29 C210 C211 C212 1.5088 121.57 -156.81 109.50 1.5373 IC C212 C210 *C211 H11R 1.5373 109.50 120.40 110.38 1.1086 IC H11R C210 *C211 H11S 1.1086 110.38 119.13 110.06 1.1112 IC C210 C211 C212 C213 1.5303 109.50 170.79 114.90 1.5375 IC C213 C211 *C212 H12R 1.5375 114.90 -121.31 108.57 1.1141 IC H12R C211 *C212 H12S 1.1141 108.57 -116.52 108.24 1.1128 IC C211 C212 C213 C214 1.5373 114.90 -62.35 113.49 1.5376 IC C214 C212 *C213 H13R 1.5376 113.49 -120.54 107.52 1.1130 IC H13R C212 *C213 H13S 1.1130 107.52 -116.74 109.77 1.1121 IC C212 C213 C214 C215 1.5375 113.49 -166.75 113.77 1.5368 IC C215 C213 *C214 H14R 1.5368 113.77 -121.30 108.51 1.1132 IC H14R C213 *C214 H14S 1.1132 108.51 -116.98 109.36 1.1130 IC C213 C214 C215 C216 1.5376 113.77 73.09 114.06 1.5331 IC C216 C214 *C215 H15R 1.5331 114.06 -123.14 108.99 1.1132 IC H15R C214 *C215 H15S 1.1132 108.99 -116.31 108.09 1.1149 IC C214 C215 C216 H16R 1.5368 114.06 57.76 110.27 1.1114 IC H16R C215 *C216 H16S 1.1114 110.27 -119.91 110.95 1.1102 IC H16R C215 *C216 H16T 1.1114 110.27 119.85 110.62 1.1109 IC C31 C32 C33 C34 1.5284 111.59 167.80 113.94 1.5388 IC C34 C32 *C33 H3X 1.5388 113.94 -121.81 109.88 1.1145 IC H3X C32 *C33 H3Y 1.1145 109.88 -116.46 108.93 1.1143 IC C32 C33 C34 C35 1.5474 113.94 -60.84 115.08 1.5405 IC C35 C33 *C34 H4X 1.5405 115.08 -120.85 107.86 1.1144 IC H4X C33 *C34 H4Y 1.1144 107.86 -116.44 108.97 1.1129 IC C33 C34 C35 C36 1.5388 115.08 -51.92 113.77 1.5360 IC C36 C34 *C35 H5X 1.5360 113.77 -121.36 108.56 1.1132 IC H5X C34 *C35 H5Y 1.1132 108.56 -116.72 109.40 1.1122 IC C34 C35 C36 C37 1.5405 113.77 -175.56 113.09 1.5343 IC C37 C35 *C36 H6X 1.5343 113.09 -120.55 109.13 1.1139 IC H6X C35 *C36 H6Y 1.1139 109.13 -117.44 109.41 1.1126 IC C35 C36 C37 C38 1.5360 113.09 -173.55 111.94 1.5343 IC C38 C36 *C37 H7X 1.5343 111.94 -121.99 109.56 1.1121 IC H7X C36 *C37 H7Y 1.1121 109.56 -117.71 108.86 1.1135 IC C36 C37 C38 C39 1.5343 111.94 177.58 112.98 1.5339 IC C39 C37 *C38 H8X 1.5339 112.98 -120.59 108.43 1.1143 IC H8X C37 *C38 H8Y 1.1143 108.43 -117.05 109.60 1.1126 IC C37 C38 C39 C310 1.5343 112.98 -172.72 112.13 1.5349 IC C310 C38 *C39 H9X 1.5349 112.13 -122.49 109.38 1.1119 IC H9X C38 *C39 H9Y 1.1119 109.38 -117.25 108.74 1.1113 IC C38 C39 C310 C311 1.5339 112.13 169.28 114.08 1.5375 IC C311 C39 *C310 H10X 1.5375 114.08 -120.50 108.50 1.1146 IC H10X C39 *C310 H10Y 1.1146 108.50 -116.73 108.99 1.1127 IC C39 C310 C311 C312 1.5349 114.08 58.76 113.80 1.5363 IC C312 C310 *C311 H11X 1.5363 113.80 -121.99 109.25 1.1134 IC H11X C310 *C311 H11Y 1.1134 109.25 -116.46 107.76 1.1126 IC C310 C311 C312 C313 1.5375 113.80 172.81 113.45 1.5378 IC C313 C311 *C312 H12X 1.5378 113.45 -122.01 109.39 1.1128 IC H12X C311 *C312 H12Y 1.1128 109.39 -117.20 108.58 1.1136 IC C311 C312 C313 C314 1.5363 113.45 -71.31 113.37 1.5364 IC C314 C312 *C313 H13X 1.5364 113.37 -120.09 108.39 1.1139 IC H13X C312 *C313 H13Y 1.1139 108.39 -117.14 109.45 1.1125 IC C312 C313 C314 C315 1.5378 113.37 -175.57 112.81 1.5340 IC C315 C313 *C314 H14X 1.5340 112.81 -121.47 109.72 1.1122 IC H14X C313 *C314 H14Y 1.1122 109.72 -117.50 108.87 1.1133 IC C313 C314 C315 C316 1.5364 112.81 178.54 113.21 1.5310 IC C316 C314 *C315 H15X 1.5310 113.21 -121.56 108.76 1.1139 IC H15X C314 *C315 H15Y 1.1139 108.76 -116.74 108.73 1.1140 IC C314 C315 C316 H16X 1.5340 113.21 59.81 110.45 1.1115 IC H16X C315 *C316 H16Y 1.1115 110.45 -119.79 110.40 1.1115 IC H16X C315 *C316 H16Z 1.1115 110.45 120.13 110.61 1.1111 end read para card flex @app * new parameters * BONDS ! !V(bond) = Kb(b - b0)**2 ! !Kb: kcal/mole/A**2 !b0: A ! !atom type Kb b0 ! Cyclopropane Moeity Addition CTL2 CG3RC1 222.500 1.530 ! alkanes, 3/92 CTL3 CG3RC1 222.50 1.5380 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08, from genFF CTL3 CG3C31 240.00 1.5010 ! PROTMOD cyclopropane, taken from CG321 CG3C31, genFF CTL2 CG3C31 240.00 1.5010 ! PROTMOD cyclopropane, from genFF ! ANGLES ! !V(angle) = Ktheta(Theta - Theta0)**2 ! !V(Urey-Bradley) = Kub(S - S0)**2 ! !Ktheta: kcal/mole/rad**2 !Theta0: degrees !Kub: kcal/mole/A**2 (Urey-Bradley) !S0: A ! !atom types Ktheta Theta0 Kub S0 ! For Propane Ring CTL2 CG3RC1 HGA1 34.50 110.10 22.53 2.179 ! propane ring, MacKerell CTL2 CTL2 CG3RC1 53.35 111.00 8.0 2.561 ! propane ring, MacKerell HAL2 CTL2 CG3RC1 34.50 110.10 22.53 2.179 ! propane ring, MacKerell CTL2 CG3RC1 CG3C31 53.35 111.00 8.0 2.561 ! propane ring, MacKerell CTL2 CG3RC1 CG3RC1 53.35 111.00 8.0 2.561 ! propane ring, MacKerell ! For Dihedral Mapping with Propane Ring CG3RC1 CTL3 HAL3 33.43 110.10 22.53 2.179 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08, from GenFF CTL3 CG3RC1 CG3RC1 58.35 113.50 11.16 2.561 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08, from GenFF CTL3 CG3RC1 HGA1 34.50 110.10 22.53 2.179 ! CARBOCY carbocyclic sugars, taken from CG321-CG3RC1-HGA1, from GenFF CTL3 CG3RC1 CG3C31 53.35 111.00 8.0 2.561 ! CARBOCY carbocyclic sugars, taken from CG321-CG3RC1-HGA1, from GenFF CG3C31 CTL2 HAL2 26.50 110.10 22.53 2.17900 ! PROT alkane update, adm jr., 3/2/92, from genFF CTL1 CTL2 CL 52.0 108.00 ! best guess made by jbl for PhPC ! DIHEDRALS ! !V(dihedral) = Kchi(1 + cos(n(chi) - delta)) ! !Kchi: kcal/mole !n: multiplicity !delta: degrees ! !atom types Kchi n delta ! Taken from C36 GenFF for Propane Ring in Lipid CTL2 CTL2 CG3RC1 HGA1 0.1500 3 0.00 ! propane ring, MacKerell CTL2 CTL2 CG3RC1 CG3C31 0.0000 2 180.00 ! propane ring, MacKerell HGA2 CG3C31 CG3RC1 CTL2 0.1950 3 0.00 ! propane ring, MacKerell CG3RC1 CG3C31 CG3RC1 CTL2 0.1500 3 0.00 ! propane ring, MacKerell CTL2 CG3RC1 CG3RC1 CG3C31 0.1500 3 0.00 ! propane ring, MacKerell CTL2 CG3RC1 CG3RC1 HGA1 0.1500 3 0.00 ! propane ring, MacKerell CTL2 CG3RC1 CG3RC1 CTL2 0.1500 3 0.00 ! propane ring, MacKerell HAL2 CTL2 CG3RC1 CG3C31 0.1950 3 0.00 ! propane ring, MacKerell HAL2 CTL2 CG3RC1 CG3RC1 0.1500 3 0.00 ! propane ring, MacKerell HAL2 CTL2 CG3RC1 HGA1 0.1500 3 0.00 ! propane ring, MacKerell ! Take from C36 Gen FF for Ring on small molecule studies CG3RC1 CG3C31 CG3RC1 CTL3 0.1500 3 0.00 ! CARBOCY carbocyclic sugars, taken from CG3RC1 CG3C31 CG3RC1 CG321, genFF HGA2 CG3C31 CG3RC1 CTL3 0.1950 3 0.00 ! CARBOCY carbocyclic sugars, taken from HGA2 CG3C31 CG3RC1 CG321, genFF HAL3 CTL3 CG3RC1 CG3RC1 0.1500 3 180.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 HAL3 CTL3 CG3RC1 HGA1 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell, tf2m viv, taken from HGA3 CG331 CG3C51 HGA1, genFF HAL3 CTL3 CG3RC1 CG3C31 0.1500 3 180.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08, taken from HGA3 CG331 CG3RC1 CG3C51, genFF ! For Propane Ring added by K.R.P. 07/10 X CG3RC1 CG3RC1 X 0.4500 1 180.00 ! 2-butene, adm jr., 4/04 from C36 GenFF X CG3RC1 CG3RC1 X 8.5000 2 180.00 !from C36 GenFF CG3RC1 CG3RC1 CTL2 CTL2 1.71 1 159.6 !ring, KRP CG3RC1 CG3RC1 CTL2 CTL2 0.37 2 165.1 !ring, KRP CG3RC1 CG3RC1 CTL2 CTL2 0.58 3 47.6 !ring, KRP CG3RC1 CTL2 CTL2 CTL2 0.16 1 180.0 ! ring, KRP CG3RC1 CTL2 CTL2 CTL2 0.01 2 180.0 ! ring, KRP CG3RC1 CTL2 CTL2 CTL2 0.17 3 180.0 ! ring, KRP NONBONDED nbxmod 5 atom cdiel shift vatom vdistance vswitch - cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5 !adm jr., 5/08/91, suggested cutoff scheme ! !V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6] ! !epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j) !Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j ! !atom ignored epsilon Rmin/2 ignored eps,1-4 Rmin/2,1-4 ! !Cylcopropane moeity addition end return