RESI POPC 0.00 ! 1-palmytoil-2-oleoyl-sn-glycero- ! 3-Phosphatidylcholine ! ! (May 14, 1999 Carlos F. Lopez) ! ! Palmytoil - CH2 ! | ! Oleyl - CH ! | (-) (+) ! CH2 - PO4 - CH2 - CH2 - N-(CH3)3 ! ! Polar Head and glycerol backbone GROUP ! H31 ATOM N NTL -0.60 ! | ATOM C11 CTL2 -0.10 ! H33-C13-H32 ATOM C12 CTL5 -0.35 ! | ATOM C13 CTL5 -0.35 ! H21 | H43 ATOM C14 CTL5 -0.35 ! | | | ATOM H11 HL 0.25 ! H22-C12---N---C14-H42 (+) ATOM H12 HL 0.25 ! | | | ATOM H21 HL 0.25 ! H23 | H41 ATOM H22 HL 0.25 ! | ATOM H23 HL 0.25 ! | ATOM H31 HL 0.25 ! | ATOM H32 HL 0.25 ! H11-C11-H12 ATOM H33 HL 0.25 ! | ATOM H41 HL 0.25 ! | ATOM H42 HL 0.25 ! | ATOM H43 HL 0.25 ! | GROUP ! | ATOM C15 CTL2 -0.08 ! | ATOM H51 HAL2 0.09 ! H51---C15---H52 ATOM H52 HAL2 0.09 ! | GROUP ! | ATOM P1 PL 1.50 ! (-) O3 O1 ATOM O3 O2L -0.78 ! \ / ATOM O4 O2L -0.78 ! P1 (+) ATOM O1 OSL -0.57 ! / \ ATOM O2 OSL -0.57 ! (-) O4 O2 GROUP ! | ATOM C1 CTL2 -0.08 ! | alpha1 ATOM HA HAL2 0.09 ! HA---C1---HB ATOM HB HAL2 0.09 ! | theta1 GROUP ! | ATOM C2 CTL1 0.04 ! HS---C2-------------- ATOM HS HAL1 0.09 ! | beta1 | ATOM O21 OSL -0.34 ! O22 O21 theta3 ATOM C21 CL 0.63 ! \\ / beta2 | ATOM O22 OBL -0.52 ! C21 | ATOM C22 CTL2 -0.08 ! | beta3 | ATOM H2R HAL2 0.09 ! H2R---C22---H2S | ATOM H2S HAL2 0.09 ! | | GROUP ! | beta4 | ATOM C3 CTL2 -0.05 ! | | ATOM HX HAL2 0.09 ! | HX---C3---HY ATOM HY HAL2 0.09 ! | | gamma1 ATOM O31 OSL -0.34 ! | O32 O31 ATOM C31 CL 0.63 ! | \\ / gamma2 ATOM O32 OBL -0.52 ! | C31 ATOM C32 CTL2 -0.08 ! | | gamma3 ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y ATOM H2Y HAL2 0.09 ! | | GROUP ! | | gamma4 ATOM C23 CTL2 -0.18 ! | | ATOM H3R HAL2 0.09 ! H3R ---C23---H3S | ATOM H3S HAL2 0.09 ! | | GROUP ! | | ATOM C24 CTL2 -0.18 ! | | ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | ATOM H4S HAL2 0.09 ! | | GROUP ! | | ATOM C25 CTL2 -0.18 ! | | ATOM H5R HAL2 0.09 ! H5R ---C25---H5S | ATOM H5S HAL2 0.09 ! | | GROUP ! | | ATOM C26 CTL2 -0.18 ! | | ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | ATOM H6S HAL2 0.09 ! | | GROUP ! | | ATOM C27 CTL2 -0.18 ! | | ATOM H7R HAL2 0.09 ! H7R ---C27---H7S | ATOM H7S HAL2 0.09 ! | | GROUP ! | | ATOM C28 CTL2 -0.18 ! | | ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | ATOM H8S HAL2 0.09 ! | | GROUP ! | | ATOM C29 CEL1 -0.15 ! | | ATOM H91 HEL1 0.15 ! H91 ---C29 | GROUP ! || (CIS) | ATOM C210 CEL1 -0.15 ! || | ATOM H101 HEL1 0.15 ! H101---C210 | GROUP ! | | ATOM C211 CTL2 -0.18 ! | | ATOM H11R HAL2 0.09 ! H11R---C211--H11S | ATOM H11S HAL2 0.09 ! | | GROUP ! | | ATOM C212 CTL2 -0.18 ! | | ATOM H12R HAL2 0.09 ! H12R---C212--H12S | ATOM H12S HAL2 0.09 ! | | GROUP ! | | ATOM C213 CTL2 -0.18 ! | | ATOM H13R HAL2 0.09 ! H13R---C213--H13S | ATOM H13S HAL2 0.09 ! | | GROUP ! | | ATOM C214 CTL2 -0.18 ! | | ATOM H14R HAL2 0.09 ! H14R---C214--H14S | ATOM H14S HAL2 0.09 ! | | GROUP ! | | ATOM C215 CTL2 -0.18 ! | | ATOM H15R HAL2 0.09 ! H15R---C215--H15S | ATOM H15S HAL2 0.09 ! | | GROUP ! | | ATOM C216 CTL2 -0.18 ! | | ATOM H16R HAL2 0.09 ! H16R---C216--H16S | ATOM H16S HAL2 0.09 ! | | GROUP ! | | ATOM C217 CTL2 -0.18 ! | | ATOM H17R HAL2 0.09 ! H17R---C217--H17S | ATOM H17S HAL2 0.09 ! | | GROUP ! | | ATOM C218 CTL3 -0.27 ! | | ATOM H18R HAL3 0.09 ! H18R---C218--H18S | ATOM H18S HAL3 0.09 ! | | ATOM H18T HAL3 0.09 ! H18T | GROUP ! | ATOM C33 CTL2 -0.18 ! | ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y ATOM H3Y HAL2 0.09 ! | GROUP ! | ATOM C34 CTL2 -0.18 ! | ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y ATOM H4Y HAL2 0.09 ! | GROUP ! | ATOM C35 CTL2 -0.18 ! | ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y ATOM H5Y HAL2 0.09 ! | GROUP ! | ATOM C36 CTL2 -0.18 ! | ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y ATOM H6Y HAL2 0.09 ! | GROUP ! | ATOM C37 CTL2 -0.18 ! | ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y ATOM H7Y HAL2 0.09 ! | GROUP ! | ATOM C38 CTL2 -0.18 ! | ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y ATOM H8Y HAL2 0.09 ! | GROUP ! | ATOM C39 CTL2 -0.18 ! | ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y ATOM H9Y HAL2 0.09 ! | GROUP ! | ATOM C310 CTL2 -0.18 ! | ATOM H10X HAL2 0.09 ! H10X---C310--H10Y ATOM H10Y HAL2 0.09 ! | GROUP ! | ATOM C311 CTL2 -0.18 ! | ATOM H11X HAL2 0.09 ! H11X---C311--H11Y ATOM H11Y HAL2 0.09 ! | GROUP ! | ATOM C312 CTL2 -0.18 ! | ATOM H12X HAL2 0.09 ! H12X---C312--H12Y ATOM H12Y HAL2 0.09 ! | GROUP ! | ATOM C313 CTL2 -0.18 ! | ATOM H13X HAL2 0.09 ! H13X---C313--H13Y ATOM H13Y HAL2 0.09 ! | GROUP ! | ATOM C314 CTL2 -0.18 ! | ATOM H14X HAL2 0.09 ! H14X---C314--H14Y ATOM H14Y HAL2 0.09 ! | GROUP ! | ATOM C315 CTL2 -0.18 ! | ATOM H15X HAL2 0.09 ! H15X---C315--H15Y ATOM H15Y HAL2 0.09 ! | GROUP ! | ATOM C316 CTL3 -0.27 ! | ATOM H16X HAL3 0.09 ! H16X---C316--H16Y ATOM H16Y HAL3 0.09 ! | ATOM H16Z HAL3 0.09 ! H16Z !BONDING FROM PC BOND N C11 N C12 N C13 N C14 BOND C11 H11 C11 H12 C11 C15 BOND C12 H21 C12 H22 C12 H23 BOND C13 H31 C13 H32 C13 H33 BOND C14 H41 C14 H42 C14 H43 BOND C15 H51 C15 H52 BOND P1 O1 P1 O2 P1 O3 P1 O4 BOND O1 C15 O2 C1 ! Glycerol Backbone BOND C1 HA C1 HB C1 C2 BOND C2 HS C2 C3 C2 O21 BOND C3 HX C3 HY C3 O31 ! Chain from C2 BOND O21 C21 BOND C21 C22 DOUBLE C21 O22 BOND C22 H2R C22 H2S C22 C23 BOND C23 H3R C23 H3S C23 C24 BOND C24 H4R C24 H4S C24 C25 BOND C25 H5R C25 H5S C25 C26 BOND C26 H6R C26 H6S C26 C27 BOND C27 H7R C27 H7S C27 C28 BOND C28 H8R C28 H8S C28 C29 BOND C29 H91 DOUBLE C29 C210 BOND C210 H101 C210 C211 BOND C211 H11R C211 H11S C211 C212 BOND C212 H12R C212 H12S C212 C213 BOND C213 H13R C213 H13S C213 C214 BOND C214 H14R C214 H14S C214 C215 BOND C215 H15R C215 H15S C215 C216 BOND C216 H16R C216 H16S C216 C217 BOND C217 H17R C217 H17S C217 C218 BOND C218 H18R C218 H18S C218 H18T ! Chain From C3 BOND O31 C31 BOND C31 C32 DOUBLE C31 O32 BOND C32 H2X C32 H2Y C32 C33 BOND C33 H3X C33 H3Y C33 C34 BOND C34 H4X C34 H4Y C34 C35 BOND C35 H5X C35 H5Y C35 C36 BOND C36 H6X C36 H6Y C36 C37 BOND C37 H7X C37 H7Y C37 C38 BOND C38 H8X C38 H8Y C38 C39 BOND C39 H9X C39 H9Y C39 C310 BOND C310 H10X C310 H10Y C310 C311 BOND C311 H11X C311 H11Y C311 C312 BOND C312 H12X C312 H12Y C312 C313 BOND C313 H13X C313 H13Y C313 C314 BOND C314 H14X C314 H14Y C314 C315 BOND C315 H15X C315 H15Y C315 C316 BOND C316 H16X C316 H16Y C316 H16Z IMPR C21 O21 C22 O22 C31 O31 C32 O32 !IC table from IC generate, geometry is guessed IC C12 C11 *N C13 1.4999 109.15 122.15 111.71 1.4949 IC C12 C11 *N C14 1.4999 109.15 -116.51 109.19 1.5011 IC C12 N C11 C15 1.4999 109.15 43.57 118.04 1.5524 IC C15 N *C11 H11 1.5524 118.04 -121.93 109.13 1.0811 IC H11 N *C11 H12 1.0811 109.13 -117.56 108.83 1.0835 IC C11 N C12 H21 1.5284 109.15 -59.57 108.41 1.0953 IC H21 N *C12 H22 1.0953 108.41 -116.60 113.14 1.0854 IC H21 N *C12 H23 1.0953 108.41 118.64 112.84 1.0777 IC C11 N C13 H31 1.5284 111.71 -61.34 110.98 1.0826 IC H31 N *C13 H32 1.0826 110.98 121.24 110.98 1.0826 IC H31 N *C13 H33 1.0826 110.98 -119.19 110.09 1.0845 IC C11 N C14 H41 1.5284 109.19 173.62 112.23 1.0785 IC H41 N *C14 H42 1.0785 112.23 125.69 112.79 1.0778 IC H41 N *C14 H43 1.0785 112.23 -117.12 108.08 1.0983 IC N C11 C15 O1 1.5284 118.04 63.61 111.07 1.4249 IC O1 C11 *C15 H51 1.4249 111.07 -126.47 109.40 1.1165 IC H51 C11 *C15 H52 1.1165 109.40 -115.09 108.53 1.1137 IC C11 C15 O1 P1 1.5524 111.07 -132.50 121.66 1.5873 IC C15 O1 P1 O2 1.4249 121.66 95.32 99.37 1.5870 IC O2 O1 *P1 O3 1.5870 99.37 -113.40 108.96 1.4773 IC O2 O1 *P1 O4 1.5870 99.37 114.27 109.52 1.4735 IC O1 P1 O2 C1 1.5873 99.37 -136.11 119.34 1.4276 IC P1 O2 C1 C2 1.5870 119.34 -174.88 109.28 1.5468 IC C2 O2 *C1 HA 1.5468 109.28 119.70 111.34 1.1169 IC HA O2 *C1 HB 1.1169 111.34 119.72 110.33 1.1141 IC O2 C1 C2 O21 1.4276 109.28 -167.70 109.50 1.4378 IC O21 C1 *C2 C3 1.4378 109.50 -121.42 111.45 1.5543 IC C3 C1 *C2 HS 1.5543 111.45 -117.17 108.32 1.1156 IC C1 C2 O21 C21 1.5468 109.50 90.28 116.64 1.3217 IC C2 O21 C21 C22 1.4378 116.64 174.47 109.18 1.5303 IC C22 O21 *C21 O22 1.5303 109.18 -178.13 126.27 1.2213 IC O21 C21 C22 C23 1.3217 109.18 -78.33 110.83 1.5447 IC C23 C21 *C22 H2R 1.5447 110.83 121.63 109.32 1.1103 IC H2R C21 *C22 H2S 1.1103 109.32 117.81 107.94 1.1092 IC C1 C2 C3 O31 1.5468 111.45 -172.66 111.94 1.4454 IC O31 C2 *C3 HX 1.4454 111.94 -126.15 109.39 1.1150 IC HX C2 *C3 HY 1.1150 109.39 -114.93 107.39 1.1133 IC C2 C3 O31 C31 1.5543 111.94 -96.66 116.55 1.3325 IC C3 O31 C31 C32 1.4454 116.55 177.97 109.29 1.5306 IC C32 O31 *C31 O32 1.5306 109.29 -179.43 126.40 1.2162 IC O31 C31 C32 C33 1.3325 109.29 -177.61 111.07 1.5445 IC C33 C31 *C32 H2X 1.5445 111.07 120.97 108.77 1.1094 IC H2X C31 *C32 H2Y 1.1094 108.77 118.39 108.38 1.1099 IC C21 C22 C23 C24 1.5303 110.83 177.84 113.15 1.5345 IC C24 C22 *C23 H3R 1.5345 113.15 -120.52 109.51 1.1149 IC H3R C22 *C23 H3S 1.1149 109.51 -117.98 109.32 1.1137 IC C22 C23 C24 C25 1.5447 113.15 174.44 112.06 1.5345 IC C25 C23 *C24 H4R 1.5345 112.06 121.05 109.09 1.1140 IC H4R C23 *C24 H4S 1.1140 109.09 117.86 109.72 1.1131 IC C23 C24 C25 C26 1.5345 112.06 175.38 112.95 1.5340 IC C26 C24 *C25 H5R 1.5340 112.95 -121.08 109.34 1.1131 IC H5R C24 *C25 H5S 1.1131 109.34 -117.43 108.99 1.1132 IC C24 C25 C26 C27 1.5345 112.95 174.94 112.21 1.5351 IC C27 C25 *C26 H6R 1.5351 112.21 121.27 109.00 1.1134 IC H6R C25 *C26 H6S 1.1134 109.00 117.60 109.50 1.1130 IC C25 C26 C27 C28 1.5340 112.21 175.67 112.60 1.5394 IC C28 C26 *C27 H7R 1.5394 112.60 -121.40 108.58 1.1142 IC H7R C26 *C27 H7S 1.1142 108.58 -116.93 108.44 1.1140 IC C26 C27 C28 C29 1.5351 112.60 178.25 111.01 1.5083 IC C29 C27 *C28 H8R 1.5083 111.01 119.62 107.18 1.1139 IC H8R C27 *C28 H8S 1.1139 107.18 115.86 109.35 1.1118 IC C27 C28 C29 C21 1.5394 111.01 -145.95 127.22 1.3462 IC C210 C28 *C29 H91 1.3462 127.22 -176.26 114.31 1.1010 IC C28 C29 C210 C21 1.5083 127.22 1.39 127.29 1.5091 IC C211 C29 *C21 H10 1.5091 127.29 179.03 118.41 1.1015 IC C29 C210 C211 C21 1.3462 127.29 -120.86 111.03 1.5400 !IC C212 C210 *C21 H11 1.5400 111.03 120.94 112.36 1.1126 !IC H11R C210 *C21 H11 1.1126 112.36 118.93 109.92 1.1127 IC C210 C211 C212 C21 1.5091 111.03 -177.84 112.63 1.5352 !IC C213 C211 *C21 H12 1.5352 112.63 -120.73 109.31 1.1141 !IC H12R C211 *C21 H12 1.1141 109.31 -118.09 110.01 1.1136 IC C211 C212 C213 C21 1.5400 112.63 -178.15 112.45 1.5346 IC C214 C212 *C21 H13 1.5346 112.45 121.15 109.14 1.1132 IC H13R C212 *C21 H13 1.1132 109.14 117.49 109.12 1.1130 IC C212 C213 C214 C21 1.5352 112.45 -179.22 112.78 1.5344 IC C215 C213 *C21 H14 1.5344 112.78 -121.27 109.03 1.1133 IC H14R C213 *C21 H14 1.1133 109.03 -117.29 109.19 1.1132 IC C213 C214 C215 C21 1.5346 112.78 -179.08 112.47 1.5345 IC C216 C214 *C21 H15 1.5345 112.47 121.22 109.14 1.1132 IC H15R C214 *C21 H15 1.1132 109.14 117.49 109.14 1.1131 IC C214 C215 C216 C21 1.5344 112.47 -179.64 112.84 1.5335 IC C217 C215 *C21 H16 1.5335 112.84 -121.37 109.05 1.1133 IC H16R C215 *C21 H16 1.1133 109.05 -117.36 109.11 1.1131 IC C215 C216 C217 C21 1.5345 112.84 -179.40 113.20 1.5309 IC C218 C216 *C21 H17 1.5309 113.20 121.66 108.80 1.1141 IC H17R C216 *C21 H17 1.1141 108.80 116.72 108.76 1.1141 IC C216 C217 C218 H18 1.5335 113.20 60.50 110.45 1.1114 IC H18R C217 *C21 H18 1.1114 110.45 -119.86 110.49 1.1113 IC H18R C217 *C21 H18 1.1114 110.45 120.05 110.61 1.1112 IC C31 C32 C33 C34 1.5306 111.07 -178.27 112.98 1.5349 IC C34 C32 *C33 H3X 1.5349 112.98 -122.00 109.66 1.1132 IC H3X C32 *C33 H3Y 1.1132 109.66 -117.23 109.16 1.1151 IC C32 C33 C34 C35 1.5445 112.98 177.74 112.33 1.5356 IC C35 C33 *C34 H4X 1.5356 112.33 121.89 109.92 1.1127 IC H4X C33 *C34 H4Y 1.1127 109.92 117.82 108.75 1.1140 IC C33 C34 C35 C36 1.5349 112.33 -173.03 112.61 1.5358 IC C36 C34 *C35 H5X 1.5358 112.61 -122.62 109.34 1.1123 IC H5X C34 *C35 H5Y 1.1123 109.34 -117.18 108.66 1.1140 IC C34 C35 C36 C37 1.5356 112.61 171.96 113.65 1.5376 IC C37 C35 *C36 H6X 1.5376 113.65 122.81 109.50 1.1126 IC H6X C35 *C36 H6Y 1.1126 109.50 117.08 108.32 1.1142 IC C35 C36 C37 C38 1.5358 113.65 65.86 114.01 1.5346 IC C38 C36 *C37 H7X 1.5346 114.01 121.12 108.71 1.1138 IC H7X C36 *C37 H7Y 1.1138 108.71 116.85 108.98 1.1134 IC C36 C37 C38 C39 1.5376 114.01 179.13 112.34 1.5360 IC C39 C37 *C38 H8X 1.5360 112.34 121.21 109.89 1.1126 IC H8X C37 *C38 H8Y 1.1126 109.89 117.77 108.88 1.1129 IC C37 C38 C39 C31 1.5346 112.34 -176.89 112.15 1.5328 IC C310 C38 *C39 H9X 1.5328 112.15 121.11 109.27 1.1131 IC H9X C38 *C39 H9Y 1.1131 109.27 117.58 109.12 1.1132 IC C38 C39 C310 C31 1.5360 112.15 -179.25 113.73 1.5337 IC C311 C39 *C31 H10 1.5337 113.73 -120.88 108.64 1.1129 IC H10X C39 *C31 H10 1.1129 108.64 -117.34 109.08 1.1137 IC C39 C310 C311 C31 1.5328 113.73 -179.82 111.69 1.5346 !IC C312 C310 *C31 H11 1.5346 111.69 121.06 109.26 1.1129 !IC H11X C310 *C31 H11 1.1129 109.26 117.85 109.41 1.1129 IC C310 C311 C312 C31 1.5337 111.69 178.04 113.24 1.5336 !IC C313 C311 *C31 H12 1.5336 113.24 -121.39 109.05 1.1133 !IC H12X C311 *C31 H12 1.1133 109.05 -117.05 108.95 1.1135 IC C311 C312 C313 C31 1.5346 113.24 -179.92 112.10 1.5346 IC C314 C312 *C31 H13 1.5346 112.10 121.12 109.19 1.1131 IC H13X C312 *C31 H13 1.1131 109.19 117.65 109.27 1.1131 IC C312 C313 C314 C31 1.5336 112.10 178.71 112.92 1.5332 IC C315 C313 *C31 H14 1.5332 112.92 -121.32 109.08 1.1132 IC H14X C313 *C31 H14 1.1132 109.08 -117.23 109.01 1.1132 IC C313 C314 C315 C31 1.5346 112.92 179.87 113.21 1.5307 IC C316 C314 *C31 H15 1.5307 113.21 121.61 108.75 1.1140 IC H15X C314 *C31 H15 1.1140 108.75 116.71 108.80 1.1140 IC C314 C315 C316 H16 1.5332 113.21 59.35 110.50 1.1113 IC H16X C315 *C31 H16 1.1113 110.50 -119.80 110.42 1.1113 IC H16X C315 *C31 H16 1.1113 110.50 120.13 110.65 1.1111 PATCHING FIRS NONE LAST NONE