* Toppar stream file for cholesterol. Stream following reading of * top_all36_lipid.rtf * par_all36_lipid.rtf * top_all36_cgenff.rtf * and par_all36_cgenff.prm * !topology and parameters are included for two cholesterol models. the !model may be selected by setting variable chol_model to 1 or 2, as !specified below ! set chol_model 1 !2 for original Suits et al. model ! !1) Revised model of Lim et al. This contains a number of NBFIXes that !makes it unsuitable for ANTON (set chol_model 1) ! !2) Original model of Suits et al., which is used on ANTON as well as !being suitable for other systems (set chol_model 2 (or anything but 1....)) ! !references ! !Lim, J.B., Rogaski, B. and Klauda, J.B.. "Update of the Cholesterol Force Field !Parameters in CHARMM" 116: 203-210 (2012). ! !Suits, F., Pitman, M., MacKerell, A.D., Jr., Feller, S.E. "Molecular Level !Organization of Saturated and Polyunsaturated Fatty Acids in a !Phosphatidylcholine Bilayer Containing Cholesterol" Biochemistry, !43(49):15318-28, 2004 ! !test "append" set nat ?NATC set app !We're exploiting what is arguably a bug in the parser. On the left hand side, !the quotes have priority, 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 if chol_model eq 1 then ! reference ! Lim, J.B., Rogaski, B. and Klauda, J.B.. "Update of the Cholesterol Force Field ! Parameters in CHARMM" 116: 203-210 (2012). ! read rtf card @app * Topology for cholesterol * 31 1 RESI CHL1 0.00 !cholesterol v. 2(name to avoid conflict with choline) ! by Joseph Lim, based on DEC2 ! atoms names correspond to the correct cholesterol nomenclature GROUP ATOM C3 CRL1 0.14 ATOM H3 HGA1 0.09 ATOM O3 OHL -0.66 ATOM H3' HOL 0.43 GROUP ATOM C4 CRL2 -0.18 ATOM H4A HGA2 0.09 ATOM H4B HGA2 0.09 GROUP ATOM C5 CEL1 0.00 ATOM C6 CEL1 -0.15 ATOM H6 HEL1 0.15 GROUP ATOM C7 CRL2 -0.18 ATOM H7A HGA2 0.09 ATOM H7B HGA2 0.09 GROUP ATOM C8 CRL1 -0.09 ATOM H8 HGA1 0.09 GROUP ATOM C14 CRL1 -0.09 ATOM H14 HGA1 0.09 GROUP ATOM C15 CRL2 -0.18 ATOM H15A HGA2 0.09 ATOM H15B HGA2 0.09 GROUP ATOM C16 CRL2 -0.18 ATOM H16A HGA2 0.09 ATOM H16B HGA2 0.09 GROUP ATOM C17 CRL1 -0.09 ATOM H17 HGA1 0.09 GROUP ATOM C13 CRL1 0.00 GROUP ATOM C18 CTL3 -0.27 !methyl at c13 ATOM H18A HAL3 0.09 ATOM H18B HAL3 0.09 ATOM H18C HAL3 0.09 GROUP ATOM C12 CRL2 -0.18 ATOM H12A HGA2 0.09 ATOM H12B HGA2 0.09 GROUP ATOM C11 CRL2 -0.18 ATOM H11A HGA2 0.09 ATOM H11B HGA2 0.09 GROUP ATOM C9 CRL1 -0.09 ATOM H9 HGA1 0.09 GROUP ATOM C10 CRL1 0.00 GROUP ATOM C19 CTL3 -0.27 !methyl at c10 ATOM H19A HAL3 0.09 ATOM H19B HAL3 0.09 ATOM H19C HAL3 0.09 GROUP ATOM C1 CRL2 -0.18 ATOM H1A HGA2 0.09 ATOM H1B HGA2 0.09 GROUP ATOM C2 CRL2 -0.18 ATOM H2A HGA2 0.09 ATOM H2B HGA2 0.09 GROUP ATOM C20 CTL1 -0.09 ATOM H20 HAL1 0.09 GROUP ATOM C21 CTL3 -0.27 ATOM H21A HAL3 0.09 ATOM H21B HAL3 0.09 ATOM H21C HAL3 0.09 GROUP ATOM C22 CTL2 -0.18 ATOM H22A HAL2 0.09 ATOM H22B HAL2 0.09 GROUP ATOM C23 CTL2 -0.18 ATOM H23A HAL2 0.09 ATOM H23B HAL2 0.09 GROUP ATOM C24 CTL2 -0.18 !beyond this nomenclature may not be correct ATOM H24A HAL2 0.09 ATOM H24B HAL2 0.09 GROUP ATOM C25 CTL1 -0.09 !c25 ATOM H25 HAL1 0.09 GROUP ATOM C26 CTL3 -0.27 !terminal methyl, c26 ATOM H26A HAL3 0.09 ATOM H26B HAL3 0.09 ATOM H26C HAL3 0.09 GROUP ATOM C27 CTL3 -0.27 !terminal methyl, c27 ATOM H27A HAL3 0.09 ATOM H27B HAL3 0.09 ATOM H27C HAL3 0.09 BOND C3 O3 C3 H3 O3 H3' BOND C3 C2 C2 H2A C2 H2B BOND C2 C1 C1 H1A C1 H1B BOND C3 C4 C4 H4A C4 H4B BOND C4 C5 BOND C5 C10 BOND C10 C1 BOND C10 C19 C19 H19A C19 H19B C19 H19C DOUBLE C5 C6 BOND C6 H6 BOND C6 C7 C7 H7A C7 H7B BOND C7 C8 C8 H8 BOND C8 C9 C9 H9 BOND C9 C10 BOND C8 C14 C14 H14 BOND C14 C13 BOND C13 C12 C12 H12A C12 H12B BOND C12 C11 C11 H11A C11 H11B BOND C11 C9 BOND C13 C18 C18 H18A C18 H18B C18 H18C BOND C14 C15 C15 H15A C15 H15B BOND C15 C16 C16 H16A C16 H16B BOND C16 C17 C17 H17 BOND C17 C13 BOND C17 C20 C20 H20 BOND C20 C21 C21 H21A C21 H21B C21 H21C BOND C20 C22 C22 H22A C22 H22B BOND C22 C23 C23 H23A C23 H23B BOND C23 C24 C24 H24A C24 H24B BOND C24 C25 C25 H25 BOND C25 C26 C26 H26A C26 H26B C26 H26C BOND C25 C27 C27 H27A C27 H27B C27 H27C !ICs based on CHARMM optimized structure IC C1 C2 C3 C4 1.5383 110.44 55.92 110.66 1.5367 IC C4 C2 *C3 O3 1.5367 110.66 120.28 109.14 1.4158 IC O3 C2 *C3 H3 1.4158 109.14 118.92 109.40 1.1155 IC C2 C3 O3 H3' 1.5311 109.14 -58.51 105.39 0.9593 IC C2 C3 C4 C5 1.5311 110.66 -55.96 111.70 1.5156 IC C5 C3 *C4 H4A 1.5156 111.70 121.99 109.16 1.1099 IC H4A C3 *C4 H4B 1.1099 109.16 115.03 107.34 1.1142 IC C3 C4 C5 C10 1.5367 111.70 54.04 115.09 1.5304 IC C10 C4 *C5 C6 1.5304 115.09 -177.32 121.28 1.3432 IC C4 C5 C6 C7 1.5156 121.28 -178.39 123.88 1.5018 IC C7 C5 *C6 H6 1.5018 123.88 177.19 119.54 1.1001 IC C5 C6 C7 C8 1.3432 123.88 14.50 112.36 1.5506 IC C8 C6 *C7 H7A 1.5506 112.36 122.18 110.84 1.1114 IC H7A C6 *C7 H7B 1.1114 110.84 118.17 109.17 1.1124 IC C6 C7 C8 C14 1.5018 112.36 -165.89 110.02 1.5202 IC C14 C7 *C8 C9 1.5202 110.02 121.07 110.84 1.5327 IC C9 C7 *C8 H8 1.5327 110.84 119.34 108.18 1.1123 IC C7 C8 C14 C13 1.5506 110.02 179.73 115.21 1.5247 IC C13 C8 *C14 C15 1.5247 115.21 126.69 117.86 1.5382 IC C13 C8 *C14 H14 1.5247 115.21 -116.05 105.83 1.1205 IC C8 C14 C15 C16 1.5202 117.86 -163.10 103.40 1.5360 IC C16 C14 *C15 H15A 1.5360 103.40 117.45 109.62 1.1113 IC H15A C14 *C15 H15B 1.1113 109.62 121.32 111.94 1.1082 IC C14 C15 C16 C17 1.5382 103.40 7.85 106.79 1.5620 IC C17 C15 *C16 H16A 1.5620 106.79 118.96 109.25 1.1107 IC H16A C15 *C16 H16B 1.1107 109.25 120.76 111.65 1.1090 IC C13 C16 *C17 C20 1.5401 104.94 132.02 112.36 1.5633 IC C13 C16 *C17 H17 1.5401 104.94 -111.76 106.42 1.1153 IC C17 C14 *C13 C12 1.5401 100.27 122.68 106.98 1.5408 IC C12 C14 *C13 C18 1.5408 106.98 122.91 110.83 1.5518 IC C14 C13 C18 H18A 1.5247 110.83 60.33 111.48 1.1077 IC H18A C13 *C18 H18B 1.1077 111.48 119.80 110.01 1.1086 IC H18A C13 *C18 H18C 1.1077 111.48 -121.00 111.71 1.1067 IC C14 C13 C12 C11 1.5247 106.98 56.78 111.10 1.5422 IC C11 C13 *C12 H12A 1.5422 111.10 121.37 111.21 1.1067 IC H12A C13 *C12 H12B 1.1067 111.21 118.82 108.68 1.1119 IC C9 C12 *C11 H11A 1.5593 113.54 121.67 107.06 1.1093 IC H11A C12 *C11 H11B 1.1093 107.06 115.98 108.75 1.1100 IC C10 C8 *C9 H9 1.5531 112.73 -114.54 104.68 1.1185 IC C9 C5 *C10 C19 1.5531 111.91 -120.04 108.03 1.5524 IC C19 C5 *C10 C1 1.5524 108.03 -119.87 109.26 1.5579 IC C5 C10 C19 H19A 1.5304 108.03 -172.88 110.67 1.1082 IC H19A C10 *C19 H19B 1.1082 110.67 118.48 111.77 1.1080 IC H19A C10 *C19 H19C 1.1082 110.67 -120.66 110.97 1.1095 IC C2 C10 *C1 H1A 1.5383 114.55 122.42 109.26 1.1104 IC C2 C10 *C1 H1B 1.5383 114.55 -120.71 108.29 1.1134 IC C1 C3 *C2 H2A 1.5383 110.44 121.16 109.41 1.1119 IC H2A C3 *C2 H2B 1.1119 109.41 118.30 109.70 1.1112 IC C16 C17 C20 C22 1.5620 112.36 55.21 110.55 1.5476 IC C22 C17 *C20 C21 1.5476 110.55 125.88 113.32 1.5349 IC C21 C17 *C20 H20 1.5349 113.32 118.87 107.27 1.1157 IC C17 C20 C21 H21A 1.5633 113.32 64.90 110.93 1.1077 IC H21A C20 *C21 H21B 1.1077 110.93 -121.00 110.41 1.1104 IC H21A C20 *C21 H21C 1.1077 110.93 118.40 111.29 1.1085 IC C17 C20 C22 C23 1.5633 110.55 -174.59 115.12 1.5394 IC C23 C20 *C22 H22A 1.5394 115.12 120.23 109.35 1.1116 IC H22A C20 *C22 H22B 1.1116 109.35 117.13 108.75 1.1121 IC C20 C22 C23 C24 1.5476 115.12 172.50 112.25 1.5377 IC C24 C22 *C23 H23A 1.5377 112.25 121.13 109.69 1.1108 IC H23A C22 *C23 H23B 1.1108 109.69 118.14 108.99 1.1129 IC C22 C23 C24 C25 1.5394 112.25 -176.23 114.06 1.5418 IC C25 C23 *C24 H24A 1.5418 114.06 120.56 108.44 1.1132 IC H24A C23 *C24 H24B 1.1132 108.44 117.11 109.39 1.1121 IC C23 C24 C25 C26 1.5377 114.06 174.26 111.24 1.5378 IC C26 C24 *C25 C27 1.5378 111.24 119.63 112.86 1.5381 IC C26 C24 *C25 H25 1.5378 111.24 -119.50 108.47 1.1151 IC C24 C25 C26 H26A 1.5418 111.24 -178.53 110.52 1.1105 IC H26A C25 *C26 H26B 1.1105 110.52 120.00 110.36 1.1105 IC H26A C25 *C26 H26C 1.1105 110.52 -120.09 110.33 1.1106 IC C24 C25 C27 H27A 1.5418 112.86 -178.28 110.40 1.1105 IC H27A C25 *C27 H27B 1.1105 110.40 119.95 110.31 1.1105 IC H27A C25 *C27 H27C 1.1105 110.40 -119.82 110.77 1.1097 RESI CHNS 0.00 !cholesterol with sidechain beyond c18(c20) omitted ! atoms names after the comments correspond to the ! correct cholesterol nomenclature GROUP ATOM C1 CRL1 0.14 !C3 ATOM H1 HGA1 0.09 ATOM O1 OHL -0.66 ATOM HO1 HOL 0.43 ATOM C2 CRL2 -0.18 !c4 ATOM H2 HGA2 0.09 ATOM H2' HGA2 0.09 ATOM C3 CEL1 0.00 !c5 ATOM C4 CEL1 -0.15 !c6 ATOM H4 HEL1 0.15 ATOM C5 CRL2 -0.18 !c7 ATOM H5 HGA2 0.09 ATOM H5' HGA2 0.09 ATOM C6 CRL1 -0.09 !c8 ATOM H6 HGA1 0.09 ATOM C7 CRL1 -0.09 !c14 ATOM H7 HGA1 0.09 ATOM C8 CRL2 -0.18 !c15 ATOM H8 HGA2 0.09 ATOM H8' HGA2 0.09 ATOM C9 CRL2 -0.18 !c16 ATOM H9 HGA2 0.09 ATOM H9' HGA2 0.09 ATOM C10 CRL1 -0.09 !c17 ATOM H10 HGA1 0.09 GROUP ATOM C11 CRL1 0.00 ! c14 ATOM Cc11 CTL3 -0.27 !c18, methyl at c13 ATOM H111 HAL3 0.09 ATOM H112 HAL3 0.09 ATOM H113 HAL3 0.09 ATOM C12 CRL2 -0.18 !c12 ATOM H12 HGA2 0.09 ATOM H12' HGA2 0.09 ATOM C13 CRL2 -0.18 !c11 ATOM H13 HGA2 0.09 ATOM H13' HGA2 0.09 ATOM C14 CRL1 -0.09 !c9 ATOM H14 HGA1 0.09 ATOM C15 CRL1 0.00 !c10 ATOM CC15 CTL3 -0.27 !c19, methyl at c10 ATOM H151 HAL3 0.09 ATOM H152 HAL3 0.09 ATOM H153 HAL3 0.09 ATOM C16 CRL2 -0.18 !c1 ATOM H16 HGA2 0.09 ATOM H16' HGA2 0.09 ATOM C17 CRL2 -0.18 !c2 ATOM H17 HGA2 0.09 ATOM H17' HGA2 0.09 ATOM C18 CTL3 -0.27 !c20 ATOM H181 HAL3 0.09 ATOM H182 HAL3 0.09 ATOM H183 HAL3 0.09 BOND C1 O1 C1 H1 C1 C2 BOND O1 HO1 BOND C2 C3 C2 H2 C2 H2' DOUBLE C3 C4 BOND C4 C5 C4 H4 BOND C5 C6 C5 H5 C5 H5' BOND C6 C7 C6 H6 BOND C7 C8 C7 H7 BOND C8 C9 C8 H8 C8 H8' BOND C9 C10 C9 H9 C9 H9' BOND C10 C18 C10 C11 C10 H10 BOND C11 CC11 C11 C7 C11 C12 BOND CC11 H111 CC11 H112 CC11 H113 BOND C12 C13 C12 H12 C12 H12' BOND C13 C14 C13 H13 C13 H13' BOND C14 C15 C14 C6 C14 H14 BOND C15 C16 C15 C3 C15 CC15 BOND CC15 H151 CC15 H152 CC15 H153 BOND C16 C17 C16 H16 C16 H16' BOND C17 C1 C17 H17 C17 H17' BOND C18 H181 C18 H182 C18 H183 !DONO HO1 O1 !ACCE O1 IC O1 C1 C2 C3 1.4158 109.24 -176.17 111.80 1.5153 IC C1 C2 C3 C4 1.5368 111.80 -123.48 121.41 1.3430 IC C2 C3 C4 C5 1.5153 121.41 -178.76 123.84 1.5019 IC C3 C4 C5 C6 1.3430 123.84 14.64 112.44 1.5504 IC C4 C5 C6 C7 1.5019 112.44 -166.16 109.90 1.5192 IC C5 C6 C7 C8 1.5504 109.90 -54.73 118.74 1.5447 IC C6 C7 C8 C9 1.5192 118.74 -161.90 103.72 1.5418 IC C7 C8 C9 C10 1.5447 103.72 5.69 105.45 1.5530 IC C8 C9 C10 C11 1.5418 105.45 21.50 105.85 1.5300 IC C9 C10 C11 C12 1.5530 105.85 -155.90 116.00 1.5351 IC C7 C12 *C11 CC11 1.5194 108.58 -123.00 111.88 1.5530 IC C10 C11 C12 C13 1.5300 116.00 167.75 110.42 1.5414 IC C10 C11 C7 C8 1.5300 99.46 43.93 105.86 1.5447 IC C11 C12 C13 C14 1.5351 110.42 -52.28 113.50 1.5626 IC CC11 C11 C12 C13 1.5530 111.88 -66.16 110.42 1.5414 IC CC11 C11 C7 C8 1.5530 111.12 -70.96 105.86 1.5447 IC C12 C13 C14 C15 1.5414 113.50 179.43 114.52 1.5524 IC C13 C14 C15 CC15 1.5626 114.52 -50.80 109.07 1.5522 IC C13 C14 C15 C16 1.5626 114.52 69.29 108.64 1.5574 IC C13 C14 C6 C7 1.5626 113.16 -48.42 109.31 1.5192 IC CC15 C15 C16 C17 1.5522 110.15 -68.75 114.54 1.5383 IC C14 C15 C16 C17 1.5524 108.64 171.83 114.54 1.5383 IC C14 C15 C3 C4 1.5524 111.86 7.71 123.46 1.3430 IC C15 C16 C17 C1 1.5574 114.54 -54.68 110.51 1.5312 IC C11 C9 *C10 C18 1.5300 105.85 126.88 114.22 1.5413 IC O1 C2 *C1 H1 1.4158 109.24 -119.02 109.53 1.1156 IC C2 C1 O1 HO1 1.5368 109.24 62.69 105.39 0.9593 IC C3 C1 *C2 H2 1.5153 111.80 121.88 109.11 1.1100 IC C3 C1 *C2 H2' 1.5153 111.80 -123.05 107.36 1.1142 IC C5 C3 *C4 H4 1.5019 123.84 177.13 119.55 1.1001 IC C6 C4 *C5 H5 1.5504 112.44 122.17 110.88 1.1114 IC C6 C4 *C5 H5' 1.5504 112.44 -119.69 109.16 1.1124 IC C7 C5 *C6 H6 1.5192 109.90 -119.58 108.19 1.1122 IC C8 C6 *C7 H7 1.5447 118.74 117.73 105.77 1.1205 IC C9 C7 *C8 H8 1.5418 103.72 117.51 109.61 1.1108 IC C9 C7 *C8 H8' 1.5418 103.72 -121.25 111.67 1.1078 IC C10 C8 *C9 H9 1.5530 105.45 118.45 109.64 1.1105 IC C10 C8 *C9 H9' 1.5530 105.45 -120.18 112.16 1.1085 IC C18 C9 *C10 H10 1.5413 114.22 119.69 107.07 1.1162 IC C7 C11 CC11 H111 1.5194 111.12 -178.60 110.01 1.1092 IC H111 C11 *CC1 H112 1.1092 110.01 118.82 111.63 1.1068 IC H111 C11 *CC1 H113 1.1092 110.01 -120.26 111.66 1.1075 IC C13 C11 *C12 H12 1.5414 110.42 122.09 109.96 1.1102 IC C13 C11 *C12 H12' 1.5414 110.42 -119.49 108.88 1.1120 IC C14 C12 *C13 H13 1.5626 113.50 121.59 107.14 1.1091 IC C14 C12 *C13 H13' 1.5626 113.50 -122.38 108.79 1.1098 IC C13 C6 *C14 H14 1.5626 113.16 113.80 104.59 1.1184 IC C3 C15 CC15 H151 1.5435 107.81 -172.81 110.68 1.1082 IC H151 C15 *CC1 H152 1.1082 110.68 118.52 111.71 1.1081 IC H151 C15 *CC1 H153 1.1082 110.68 -120.68 110.98 1.1094 IC C17 C15 *C16 H16 1.5383 114.54 122.43 109.27 1.1104 IC C17 C15 *C16 H16' 1.5383 114.54 -120.70 108.26 1.1134 IC C16 C1 *C17 H17 1.5383 110.51 121.12 109.37 1.1120 IC C16 C1 *C17 H17' 1.5383 110.51 -120.62 109.70 1.1111 !use hbuild for c18 hydrogens RESI CHM1 0.00 !cholesterol analog with only rings 1 and 2 !and the position 19 methyl ! atoms names after the comments correspond to the ! correct cholesterol nomenclature ! !ring 1 ! GROUP ATOM C1 CRL1 0.14 !C3 ATOM H1 HGA1 0.09 ATOM O1 OHL -0.66 ATOM HO1 HOL 0.43 ATOM C2 CRL2 -0.18 !c4 ATOM H2 HGA2 0.09 ATOM H2' HGA2 0.09 ATOM C3 CEL1 0.00 !c5 ATOM C15 CRL1 0.00 !c10 ATOM C16 CRL2 -0.18 !c1 ATOM H16 HGA2 0.09 ATOM H16' HGA2 0.09 ATOM C17 CRL2 -0.18 !c2 ATOM H17 HGA2 0.09 ATOM H17' HGA2 0.09 ATOM CC15 CTL3 -0.27 !c19, methyl at c10 ATOM H151 HAL3 0.09 ATOM H152 HAL3 0.09 ATOM H153 HAL3 0.09 !ring 2 ATOM C4 CEL1 -0.15 !c6 ATOM H4 HEL1 0.15 ATOM C5 CRL2 -0.18 !c7 ATOM H5 HGA2 0.09 ATOM H5' HGA2 0.09 ATOM C6 CRL2 -0.18 !c8 ATOM H6 HGA2 0.09 ATOM H6' HGA2 0.09 ATOM C14 CRL2 -0.18 !c9 ATOM H14 HGA2 0.09 ATOM H14' HGA2 0.09 BOND C1 C2 C2 C3 C3 C15 C15 C16 C16 C17 C17 C1 BOND C1 O1 O1 HO1 C1 H1 BOND C2 H2 C2 H2' BOND C15 CC15 CC15 H151 CC15 H152 CC15 H153 BOND C16 H16 C16 H16' BOND C17 H17 C17 H17' DOUB C3 C4 BOND C4 C5 C5 C6 C6 C14 C14 C15 BOND C4 H4 BOND C5 H5 C5 H5' BOND C6 H6 C6 H6' BOND C14 H14 C14 H14' IC C1 C2 C3 C15 0.0000 0.00 0.00 0.00 0.0000 IC C2 C3 C15 C16 0.0000 0.00 0.00 0.00 0.0000 IC C17 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 IC C2 C17 *C1 O1 0.0000 0.00 120.00 0.00 0.0000 IC C2 C17 *C1 H1 0.0000 0.00 -120.00 0.00 0.0000 IC C17 C1 O1 HO1 0.0000 0.00 180.00 0.00 0.0000 IC C3 C1 *C2 H2 0.0000 0.00 120.00 0.00 0.0000 IC C3 C1 *C2 H2' 0.0000 0.00 -120.00 0.00 0.0000 IC C1 C2 C3 C4 0.0000 0.00 180.00 0.00 0.0000 IC C2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000 IC C3 C4 C5 C6 0.0000 0.00 15.00 0.00 0.0000 IC C4 C5 C6 C14 0.0000 0.00 -45.00 0.00 0.0000 IC C14 C3 *C15 CC15 0.0000 0.00 -120.00 0.00 0.0000 IC C17 C15 *C16 H16 0.0000 0.00 120.00 0.00 0.0000 IC C17 C15 *C16 H16' 0.0000 0.00 -120.00 0.00 0.0000 IC C16 C1 *C17 H17 0.0000 0.00 120.00 0.00 0.0000 IC C16 C1 *C17 H17' 0.0000 0.00 -120.00 0.00 0.0000 IC C3 C15 CC15 H151 0.0000 0.00 180.00 0.00 0.0000 IC H151 C15 *CC15 H152 0.0000 0.00 120.00 0.00 0.0000 IC H151 C15 *CC15 H153 0.0000 0.00 -120.00 0.00 0.0000 IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 IC C6 C4 *C5 H5 0.0000 0.00 120.00 0.00 0.0000 IC C6 C4 *C5 H5' 0.0000 0.00 -120.00 0.00 0.0000 IC C14 C5 *C6 H6 0.0000 0.00 120.00 0.00 0.0000 IC C14 C5 *C6 H6' 0.0000 0.00 -120.00 0.00 0.0000 IC C6 C15 *C14 H14 0.0000 0.00 120.00 0.00 0.0000 IC C6 C15 *C14 H14' 0.0000 0.00 -120.00 0.00 0.0000 RESI ERG 0.0 ! Ergosterol ! Based off CHL1, Brent Rogaski (3/12) GROUP ! ATOM C3 CRL1 0.14 ! ATOM O3 OHL -0.66 ! ATOM H3' HOL 0.43 ! ATOM H3 HGA1 0.09 ! GROUP ! ATOM C4 CRL2 -0.18 ! H26B H26C H27C H27B ATOM H4A HGA2 0.09 ! \ / \ / ATOM H4B HGA2 0.09 ! C26 C27 GROUP ! / \ / \ ATOM C5 CEL1 0.00 ! H26A \ H25 / H27A ATOM C6 CEL1 -0.15 ! \ | / ATOM H6 HEL1 0.15 ! \ | / GROUP ! \|/ ATOM C7 CEL1 -0.15 ! C25 ATOM C8 CEL1 0.00 ! | ATOM H7 HEL1 0.15 ! | H28C GROUP ! | | ATOM C14 CRL1 -0.09 ! H24--C24-----C28--H28B ATOM H14 HGA1 0.09 ! | | GROUP ! | H28A ATOM C15 CRL2 -0.18 ! | ATOM H15A HGA2 0.09 ! C23--H23 ATOM H15B HGA2 0.09 ! |! GROUP ! |! (trans) ATOM C16 CRL2 -0.18 ! |! ATOM H16A HGA2 0.09 ! H22--C22 ATOM H16B HGA2 0.09 ! | GROUP ! H21A | ATOM C17 CRL1 -0.09 ! | | ATOM H17 HGA1 0.09 ! H21B--C21-----C20--H20 GROUP ! | | ATOM C13 CRL1 0.00 ! H21C | GROUP ! | ATOM C18 CTL3 -0.27 ! H18C | ATOM H18A HAL3 0.09 ! | | H16B ATOM H18B HAL3 0.09 ! H18B--C18 | | ATOM H18C HAL3 0.09 ! / \ C17-----C16--H16A GROUP ! H18A \ |\ | ATOM C12 CRL2 -0.18 ! \ | H17 | ATOM H12A HGA2 0.09 ! H12B \ | | H15B ATOM H12B HGA2 0.09 ! \ \| |/ GROUP ! H12A--C12-----C13 C15--H15A ATOM C11 CRL2 -0.18 ! / \ / ATOM H11A HGA2 0.09 ! H11B / \ / ATOM H11B HGA2 0.09 ! \ / \ / GROUP ! H11A--C11 C14--H14 ATOM C9 CRL1 -0.09 ! \ / ATOM H9 HGA1 0.09 ! H19C \ / GROUP ! | \ / ATOM C10 CRL1 0.00 ! H19A-C19-H19B C9------C8 GROUP ! \ / \ \\ ATOM C19 CTL3 -0.27 ! H1B \ / H9 \\ ATOM H19A HAL3 0.09 ! | \ / \\ ATOM H19B HAL3 0.09 ! H1A--C1------C10 C7--H7 ATOM H19C HAL3 0.09 ! / \ / GROUP ! H2A / \ / ATOM C1 CRL2 -0.18 ! \ / \ ----- / ATOM H1A HGA2 0.09 ! C2 C5------C6 ATOM H1B HGA2 0.09 ! / \ / \ GROUP ! H2B \ / H6 ATOM C2 CRL2 -0.18 ! \ / ATOM H2A HGA2 0.09 ! H3--C3------C4--H4A ATOM H2B HGA2 0.09 ! | | GROUP ! | H4B ATOM C20 CTL1 -0.09 ! | ATOM H20 HAL1 0.09 ! H3'--O3 GROUP ! ATOM C21 CTL3 -0.27 ! ATOM H21A HAL3 0.09 ! ATOM H21B HAL3 0.09 ! ATOM H21C HAL3 0.09 ! GROUP ! ATOM C22 CEL1 -0.15 ! ATOM C23 CEL1 -0.15 ! ATOM H22 HEL1 0.15 ! ATOM H23 HEL1 0.15 ! GROUP ! ATOM C24 CTL1 -0.09 ! ATOM H24 HAL1 0.09 ! GROUP ! ATOM C25 CTL1 -0.09 ! ATOM H25 HAL1 0.09 ! GROUP ! ATOM C26 CTL3 -0.27 ! ATOM H26A HAL3 0.09 ! ATOM H26B HAL3 0.09 ! ATOM H26C HAL3 0.09 ! GROUP ! ATOM C27 CTL3 -0.27 ! ATOM H27A HAL3 0.09 ! ATOM H27B HAL3 0.09 ! ATOM H27C HAL3 0.09 ! GROUP ! ATOM C28 CTL3 -0.27 ! ATOM H28A HAL3 0.09 ! ATOM H28B HAL3 0.09 ! ATOM H28C HAL3 0.09 ! BOND C3 O3 C3 H3 O3 H3' BOND C3 C2 C2 H2A C2 H2B BOND C2 C1 C1 H1A C1 H1B BOND C3 C4 C4 H4A C4 H4B BOND C4 C5 BOND C5 C10 BOND C10 C1 BOND C10 C19 C19 H19A C19 H19B C19 H19C DOUBLE C5 C6 BOND C6 H6 BOND C6 C7 C7 H7 DOUBLE C7 C8 BOND C8 C9 C9 H9 BOND C9 C10 BOND C8 C14 C14 H14 BOND C14 C13 BOND C13 C12 C12 H12A C12 H12B BOND C12 C11 C11 H11A C11 H11B BOND C11 C9 BOND C13 C18 C18 H18A C18 H18B C18 H18C BOND C14 C15 C15 H15A C15 H15B BOND C15 C16 C16 H16A C16 H16B BOND C16 C17 C17 H17 BOND C17 C13 BOND C17 C20 C20 H20 BOND C20 C21 C21 H21A C21 H21B C21 H21C BOND C20 C22 C22 H22 DOUBLE C22 C23 BOND C23 H23 BOND C23 C24 C24 H24 C24 C28 BOND C24 C25 C25 H25 BOND C25 C26 C26 H26A C26 H26B C26 H26C BOND C25 C27 C27 H27A C27 H27B C27 H27C BOND C28 H28A C28 H28B C28 H28C !ICs based on CHARMM optimized structure updated 3-2012 BJR IC C4 C2 *C3 O3 1.5384 111.29 120.53 109.15 1.4152 IC O3 C2 *C3 H3 1.4152 109.15 118.43 109.07 1.1161 IC C2 C3 O3 H3' 1.534 109.15 -59.53 105.21 0.9594 IC C2 C3 C4 C5 1.534 111.29 -55.64 110.68 1.5147 IC C5 C3 *C4 H4A 1.5147 110.68 -122.49 107.48 1.114 IC H4A C3 *C4 H4B 1.114 107.48 -115.4 109.39 1.1091 IC C3 C4 C5 C10 1.5384 110.68 54.27 115.86 1.5508 IC C10 C4 *C5 C6 1.5508 115.86 -176.59 122.84 1.3509 IC C4 C5 C6 C7 1.5147 122.84 175.21 124.45 1.3514 IC C7 C5 *C6 H6 1.3514 124.45 -178.72 117.51 1.0999 IC C5 C6 C7 C8 1.3509 124.45 -2.28 123.72 1.349 IC C8 C6 *C7 H7 1.349 123.72 -177.09 118.27 1.0989 IC C6 C7 C8 C14 1.3514 123.72 -174.8 125.77 1.5158 IC C14 C7 *C8 C9 1.5158 125.77 176.26 121.16 1.534 IC C7 C8 C14 C13 1.349 125.77 -127.21 114.84 1.527 IC C13 C8 *C14 C15 1.527 114.84 128.62 120.79 1.5474 IC C13 C8 *C14 H14 1.527 114.84 -114.65 104.93 1.1181 IC C8 C14 C15 C16 1.5158 120.79 -164.56 103.93 1.5364 IC C16 C14 *C15 H15A 1.5364 103.93 -121.65 111.8 1.1083 IC H15A C14 *C15 H15B 1.1083 111.8 -121.53 110.09 1.1118 IC C14 C15 C16 C17 1.5474 103.93 8.48 106.75 1.5641 IC C17 C15 *C16 H16A 1.5641 106.75 -120.41 111.79 1.1095 IC H16A C15 *C16 H16B 1.1095 111.79 -120.41 109.03 1.1113 IC C13 C16 *C17 C20 1.5483 105.1 131.23 112.64 1.5382 IC C13 C16 *C17 H17 1.5483 105.1 -111.42 106.08 1.1169 IC C17 C14 *C13 C12 1.5483 100.83 123.37 107.03 1.5453 IC C12 C14 *C13 C18 1.5453 107.03 121.68 110 1.5503 IC C14 C13 C18 H18A 1.527 110 64.09 111.53 1.1074 IC H18A C13 *C18 H18B 1.1074 111.53 -120.53 111.19 1.1083 IC H18A C13 *C18 H18C 1.1074 111.53 120 110.03 1.1088 IC C14 C13 C12 C11 1.527 107.03 56.14 111.71 1.5474 IC C11 C13 *C12 H12A 1.5474 111.71 -120.3 108.81 1.1114 IC H12A C13 *C12 H12B 1.1114 108.81 -118.79 110.91 1.1064 IC C9 C12 *C11 H11A 1.5641 114.35 -121.47 108.03 1.1115 IC H11A C12 *C11 H11B 1.1115 108.03 -116.16 107.02 1.1107 IC C10 C8 *C9 H9 1.5774 115.61 -115.28 104.59 1.1141 IC C9 C5 *C10 C19 1.5774 113.62 -120.34 106.21 1.554 IC C19 C5 *C10 C1 1.554 106.21 -117.85 108.65 1.5564 IC C5 C10 C19 H19A 1.5508 106.21 63.88 110.62 1.1106 IC H19A C10 *C19 H19B 1.1106 110.62 -120.12 112.1 1.1066 IC H19A C10 *C19 H19C 1.1106 110.62 121.49 111.12 1.1081 IC C2 C10 *C1 H1A 1.5411 114.47 -120.26 108.38 1.1136 IC C2 C10 *C1 H1B 1.5411 114.47 123.02 108.74 1.1111 IC C1 C3 *C2 H2A 1.5411 110.88 -121.14 109.65 1.1104 IC H2A C3 *C2 H2B 1.1104 109.65 -117.79 109.12 1.1121 IC C16 C17 C20 C22 1.5641 112.64 51.77 111.66 1.5187 IC C22 C17 *C20 C21 1.5187 111.66 119.38 111.66 1.5443 IC C21 C17 *C20 H20 1.5443 111.66 119.6 109.11 1.1139 IC C17 C20 C21 H21A 1.5382 111.66 69.91 110.37 1.1067 IC H21A C20 *C21 H21B 1.1067 110.37 -121 111.06 1.1104 IC H21A C20 *C21 H21C 1.1067 110.37 117.94 111.09 1.1119 IC C17 C20 C22 C23 1.5382 111.66 -127.81 124.83 1.3444 IC C23 C20 *C22 H22 1.3444 124.83 -179.53 115.68 1.1005 IC C20 C22 C23 C24 1.5187 124.83 -179.44 124.94 1.5151 IC C24 C22 *C23 H23 1.5151 124.94 178.9 119.39 1.1007 IC C22 C23 C24 C25 1.3444 124.94 74.2 112.31 1.5348 IC C25 C23 *C24 C28 1.5348 112.31 125.07 109.12 1.5491 IC C28 C23 *C24 H24 1.5491 109.12 116.8 108.77 1.1162 IC C23 C24 C25 C26 1.5151 112.31 66.3 112.54 1.5424 IC C26 C24 *C25 C27 1.5424 112.54 124.63 110.25 1.5415 IC C26 C24 *C25 H25 1.5424 112.54 -118.78 107.84 1.1178 IC C24 C25 C26 H26A 1.5348 112.54 66.53 111.05 1.1092 IC H26A C25 *C26 H26B 1.1092 111.05 -121.38 111.05 1.1097 IC H26A C25 *C26 H26C 1.1092 111.05 119.06 109.67 1.1108 IC C24 C25 C27 H27A 1.5348 110.25 52.82 110.63 1.11 IC H27A C25 *C27 H27B 1.11 110.63 -121 111.09 1.1092 IC H27A C25 *C27 H27C 1.11 110.63 119.67 109.85 1.1108 IC C23 C24 C28 H28A 1.5151 109.12 59.12 110.24 1.1113 IC H28A C24 *C28 H28B 1.1113 110.24 -120.08 111.67 1.1097 IC H28A C24 *C28 H28C 1.1113 110.24 118.88 111.07 1.1085 RESI SITO 0.0 ! beta-Sitosterol GROUP ! ATOM C3 CRL1 0.14 ! ATOM H3 HGA1 0.09 ! ATOM O3 OHL -0.66 ! ATOM H3' HOL 0.43 ! GROUP ! ATOM C4 CRL2 -0.18 ! H26B H26C H27C H27B ATOM H4A HGA2 0.09 ! \ / \ / ATOM H4B HGA2 0.09 ! C26 C27 GROUP ! / \ / \ ATOM C5 CEL1 0.00 ! H26A \ H25 / H27A ATOM C6 CEL1 -0.15 ! \ | / ATOM H6 HEL1 0.15 ! \ | / GROUP ! \|/ ATOM C7 CRL2 -0.18 ! C25 ATOM H7A HGA2 0.09 ! | ATOM H7B HGA2 0.09 ! | GROUP ! | ATOM C8 CRL1 -0.09 ! | ATOM H8 HGA1 0.09 ! | H28B H29A GROUP ! | | | ATOM C14 CRL1 -0.09 ! H24--C24-----C28-----C29--H29B ATOM H14 HGA1 0.09 ! | | | GROUP ! | H28A H29C ATOM C15 CRL2 -0.18 ! | ATOM H15A HGA2 0.09 ! H23A--C23--H23B ATOM H15B HGA2 0.09 ! | GROUP ! | ATOM C16 CRL2 -0.18 ! | ATOM H16A HGA2 0.09 ! H22A--C22--H22B ATOM H16B HGA2 0.09 ! | GROUP ! H21A | ATOM C17 CRL1 -0.09 ! | | ATOM H17 HGA1 0.09 ! H21B--C21-----C20--H20 GROUP ! | | ATOM C13 CRL1 0.00 ! H21C | GROUP ! | ATOM C18 CTL3 -0.27 ! H18C | ATOM H18A HAL3 0.09 ! | | H16B ATOM H18B HAL3 0.09 ! H18B--C18 | | ATOM H18C HAL3 0.09 ! / \ C17-----C16--H16A GROUP ! H18A \ |\ | ATOM C12 CRL2 -0.18 ! \ | H17 | ATOM H12A HGA2 0.09 ! H12B \ | | H15B ATOM H12B HGA2 0.09 ! \ \| |/ GROUP ! H12A--C12-----C13 C15--H15A ATOM C11 CRL2 -0.18 ! / \ / ATOM H11A HGA2 0.09 ! H11B / \ / ATOM H11B HGA2 0.09 ! \ / \ / GROUP ! H11A--C11 C14--H14 ATOM C9 CRL1 -0.09 ! \ / ATOM H9 HGA1 0.09 ! H19C \ H8 / GROUP ! | \ \ / ATOM C10 CRL1 0.00 ! H19A-C19-H19B C9------C8 GROUP ! \ / \ \ ATOM C19 CTL3 -0.27 ! H1B \ / H9 \ H7A ATOM H19A HAL3 0.09 ! | \ / \ / ATOM H19B HAL3 0.09 ! H1A--C1------C10 C7 ATOM H19C HAL3 0.09 ! / \ / \ GROUP ! H2A / \ / H7B ATOM C1 CRL2 -0.18 ! \ / \ ------ / ATOM H1A HGA2 0.09 ! C2 C5------C6 ATOM H1B HGA2 0.09 ! / \ / \ GROUP ! H2B \ / H6 ATOM C2 CRL2 -0.18 ! \ / ATOM H2A HGA2 0.09 ! H3--C3------C4--H4A ATOM H2B HGA2 0.09 ! | | GROUP ! | H4B ATOM C20 CTL1 -0.09 ! | ATOM H20 HAL1 0.09 ! H3'--O3 GROUP ! ATOM C21 CTL3 -0.27 ! ATOM H21A HAL3 0.09 ! ATOM H21B HAL3 0.09 ! ATOM H21C HAL3 0.09 ! GROUP ! ATOM C22 CTL2 -0.18 ! ATOM H22A HAL2 0.09 ! ATOM H22B HAL2 0.09 ! GROUP ! ATOM C23 CTL2 -0.18 ! ATOM H23A HAL2 0.09 ! ATOM H23B HAL2 0.09 ! GROUP ! ATOM C24 CTL1 -0.09 ! ATOM H24 HAL1 0.09 ! GROUP ! ATOM C25 CTL1 -0.09 ! ATOM H25 HAL1 0.09 ! GROUP ! ATOM C26 CTL3 -0.27 ! ATOM H26A HAL3 0.09 ! ATOM H26B HAL3 0.09 ! ATOM H26C HAL3 0.09 ! GROUP ! ATOM C27 CTL3 -0.27 ! ATOM H27A HAL3 0.09 ! ATOM H27B HAL3 0.09 ! ATOM H27C HAL3 0.09 ! GROUP ! ATOM C28 CTL2 -0.18 ! ATOM H28A HAL2 0.09 ! ATOM H28B HAL2 0.09 ! GROUP ! ATOM C29 CTL3 -0.27 ! ATOM H29A HAL3 0.09 ! ATOM H29B HAL3 0.09 ! ATOM H29C HAL3 0.09 ! BOND C3 O3 C3 H3 O3 H3' BOND C3 C2 C2 H2A C2 H2B BOND C2 C1 C1 H1A C1 H1B BOND C3 C4 C4 H4A C4 H4B BOND C4 C5 BOND C5 C10 BOND C10 C1 BOND C10 C19 C19 H19A C19 H19B C19 H19C DOUBLE C5 C6 BOND C6 H6 BOND C6 C7 C7 H7A C7 H7B BOND C7 C8 C8 H8 BOND C8 C9 C9 H9 BOND C9 C10 BOND C8 C14 C14 H14 BOND C14 C13 BOND C13 C12 C12 H12A C12 H12B BOND C12 C11 C11 H11A C11 H11B BOND C11 C9 BOND C13 C18 C18 H18A C18 H18B C18 H18C BOND C14 C15 C15 H15A C15 H15B BOND C15 C16 C16 H16A C16 H16B BOND C16 C17 C17 H17 BOND C17 C13 BOND C17 C20 C20 H20 BOND C20 C21 C21 H21A C21 H21B C21 H21C BOND C20 C22 C22 H22A C22 H22B BOND C22 C23 C23 H23A C23 H23B BOND C23 C24 C24 H24 C24 C28 BOND C24 C25 C25 H25 BOND C25 C26 C26 H26A C26 H26B C26 H26C BOND C25 C27 C27 H27A C27 H27B C27 H27C BOND C28 H28A C28 H28B C28 C29 BOND C29 H29A C29 H29B C29 H29C !IC table by CHARMM ic generate ! I J K L R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL) IC C1 C2 C3 C4 1.5425 109.98 58.15 109.78 1.5363 IC C4 C2 *C3 O3 1.5614 110.14 115.63 112.44 1.4052 IC O3 C2 *C3 H3 1.4052 112.44 121.91 109.94 1.1110 IC C2 C3 O3 H3' 1.5481 112.44 16.69 111.55 0.9600 IC C2 C3 C4 C5 1.5481 110.14 -57.11 113.38 1.4781 IC C5 C3 *C4 H4A 1.4781 113.38 116.30 100.70 1.1110 IC H4A C3 *C4 H4B 1.1110 100.70 121.05 113.53 1.1110 IC C3 C4 C5 C10 1.5614 113.38 47.05 115.71 1.6032 IC C10 C4 *C5 C6 1.6032 115.71 -175.59 121.48 1.3118 IC C4 C5 C6 C7 1.4781 121.48 179.72 126.06 1.5250 IC C7 C5 *C6 H6 1.5250 126.06 177.70 114.72 1.1000 IC C5 C6 C7 C8 1.3118 126.06 6.14 113.57 1.5411 IC C8 C6 *C7 H7A 1.5411 113.57 124.57 109.39 1.1110 IC H7A C6 *C7 H7B 1.1110 109.39 112.27 105.47 1.1110 IC C6 C7 C8 C14 1.5250 113.57 -156.98 108.82 1.5247 IC C14 C7 *C8 C9 1.5247 108.82 121.65 111.80 1.5528 IC C9 C7 *C8 H8 1.5528 111.80 118.34 106.77 1.1110 IC C7 C8 C14 C13 1.5411 108.82 -179.93 114.78 1.5511 IC C13 C8 *C14 C15 1.5511 114.78 127.01 117.29 1.5049 IC C13 C8 *C14 H14 1.5511 114.78 -121.80 106.97 1.1110 IC C8 C14 C15 C16 1.5247 117.29 -164.40 105.99 1.5740 IC C16 C14 *C15 H15A 1.5740 105.99 125.51 110.98 1.1110 IC H15A C14 *C15 H15B 1.1110 110.98 118.15 112.47 1.1110 IC C14 C15 C16 C17 1.5049 105.99 8.40 101.13 1.5604 IC C17 C15 *C16 H16A 1.5604 101.13 120.24 112.66 1.1110 IC H16A C15 *C16 H16B 1.1110 112.66 122.80 114.92 1.1110 IC C13 C16 *C17 C20 1.5408 110.40 135.55 112.19 1.5585 IC C13 C16 *C17 H17 1.5408 110.40 -111.30 108.54 1.1110 IC C17 C14 *C13 C12 1.5408 96.21 126.93 108.95 1.5449 IC C12 C14 *C13 C18 1.5449 108.95 125.67 112.03 1.5959 IC C14 C13 C18 H18A 1.5511 112.03 59.86 105.90 1.1110 IC H18A C13 *C18 H18B 1.1110 105.90 121.44 112.98 1.1110 IC H18A C13 *C18 H18C 1.1110 105.90 -115.49 113.78 1.1110 IC C14 C13 C12 C11 1.5511 108.95 55.50 108.69 1.5667 IC C11 C13 *C12 H12A 1.5667 108.69 120.36 114.84 1.1110 IC H12A C13 *C12 H12B 1.1110 114.84 134.32 111.99 1.1110 IC C9 C12 *C11 H11A 1.5661 113.29 123.44 111.09 1.1110 IC H11A C12 *C11 H11B 1.1110 111.09 119.55 108.81 1.1110 IC C10 C8 *C9 H9 1.5596 114.24 -123.22 105.85 1.1110 IC C9 C5 *C10 C19 1.5596 108.96 -119.21 103.05 1.5822 IC C19 C5 *C10 C1 1.5822 103.05 -120.22 113.87 1.5719 IC C5 C10 C19 H19A 1.6032 103.05 -167.91 105.17 1.1110 IC H19A C10 *C19 H19B 1.1110 105.17 117.83 110.02 1.1110 IC H19A C10 *C19 H19C 1.1110 105.17 -113.41 116.87 1.1110 IC C2 C10 *C1 H1A 1.5748 111.85 122.31 112.41 1.1110 IC C2 C10 *C1 H1B 1.5748 111.85 -115.17 108.89 1.1110 IC C1 C3 *C2 H2A 1.5748 111.28 108.57 114.79 1.1110 IC H2A C3 *C2 H2B 1.1110 114.79 130.06 115.45 1.1110 IC C16 C17 C20 C22 1.5604 112.19 63.09 110.55 1.5457 IC C22 C17 *C20 C21 1.5457 110.55 117.76 114.29 1.5454 IC C21 C17 *C20 H20 1.5454 114.29 123.20 112.25 1.1110 IC C17 C20 C21 H21A 1.5585 114.29 63.46 102.59 1.1110 IC H21A C20 *C21 H21B 1.1110 102.59 -104.97 108.57 1.1110 IC H21A C20 *C21 H21C 1.1110 102.59 124.57 117.48 1.1110 IC C17 C20 C22 C23 1.5585 110.55 -154.15 120.40 1.4799 IC C23 C20 *C22 H22A 1.4799 120.40 128.99 110.01 1.1110 IC H22A C20 *C22 H22B 1.1110 110.01 106.96 103.91 1.1110 IC C20 C22 C23 C24 1.5457 120.40 179.97 118.23 1.5226 IC C24 C22 *C23 H23A 1.5226 118.23 117.35 116.59 1.1110 IC H23A C22 *C23 H23B 1.1110 116.59 109.14 105.33 1.1110 IC C22 C23 C24 C25 1.4799 118.23 -141.10 108.01 1.5402 IC C25 C23 *C24 C28 1.5402 108.01 -126.79 109.69 1.5069 IC C28 C23 *C24 H24 1.5069 109.69 -120.24 107.94 1.1110 IC C23 C24 C25 C26 1.5226 108.01 -53.24 113.42 1.5913 IC C26 C24 *C25 C27 1.5913 113.42 126.06 111.29 1.5764 IC C26 C24 *C25 H25 1.5913 113.42 -117.89 114.16 1.1110 IC C24 C25 C26 H26A 1.5402 113.42 9.38 108.77 1.1110 IC H26A C25 *C26 H26B 1.1110 108.77 118.59 114.62 1.1110 IC H26A C25 *C26 H26C 1.1110 108.77 -121.37 111.02 1.1110 IC C24 C25 C27 H27A 1.5402 111.29 -51.12 116.25 1.1110 IC H27A C25 *C27 H27B 1.1110 116.25 136.82 114.66 1.1110 IC H27A C25 *C27 H27C 1.1110 116.25 -118.20 104.68 1.1110 IC C23 C24 C28 C29 1.5226 109.69 176.49 114.11 1.5039 IC C29 C24 *C28 H28A 1.5039 114.11 -122.70 109.66 1.1110 IC H28A C24 *C28 H28B 1.1110 109.66 -121.24 113.74 1.1110 IC C24 C28 C29 H29A 1.5069 114.11 151.34 109.11 1.1110 IC H29A C28 *C29 H29B 1.1110 109.11 -111.49 108.42 1.1110 IC H29A C28 *C29 H29C 1.1110 109.11 130.25 116.78 1.1110 RESI STIG 0.0 ! Stigmasterol GROUP ! ATOM C3 CRL1 0.14 ! ATOM H3 HGA1 0.09 ! ATOM O3 OHL -0.66 ! ATOM H3' HOL 0.43 ! GROUP ! ATOM C4 CRL2 -0.18 ! H26B H26C H27C H27B ATOM H4A HGA2 0.09 ! \ / \ / ATOM H4B HGA2 0.09 ! C26 C27 GROUP ! / \ / \ ATOM C5 CEL1 0.00 ! H26A \ H25 / H27A ATOM C6 CEL1 -0.15 ! \ | / ATOM H6 HEL1 0.15 ! \ | / GROUP ! \|/ ATOM C7 CRL2 -0.18 ! C25 ATOM H7A HGA2 0.09 ! | ATOM H7B HGA2 0.09 ! | GROUP ! | ATOM C8 CRL1 -0.09 ! | ATOM H8 HGA1 0.09 ! | H28B H29A GROUP ! | | | ATOM C14 CRL1 -0.09 ! H24--C24-----C28-----C29--H29B ATOM H14 HGA1 0.09 ! | | | GROUP ! | H28A H29C ATOM C15 CRL2 -0.18 ! | ATOM H15A HGA2 0.09 ! C23--H23 ATOM H15B HGA2 0.09 ! || GROUP ! || (trans) ATOM C16 CRL2 -0.18 ! || ATOM H16A HGA2 0.09 ! H22--C22 ATOM H16B HGA2 0.09 ! | GROUP ! H21A | ATOM C17 CRL1 -0.09 ! | | ATOM H17 HGA1 0.09 ! H21B--C21-----C20--H20 GROUP ! | | ATOM C13 CRL1 0.00 ! H21C | GROUP ! | ATOM C18 CTL3 -0.27 ! H18C | ATOM H18A HAL3 0.09 ! | | H16B ATOM H18B HAL3 0.09 ! H18B--C18 | | ATOM H18C HAL3 0.09 ! / \ C17-----C16--H16A GROUP ! H18A \ |\ | ATOM C12 CRL2 -0.18 ! \ | H17 | ATOM H12A HGA2 0.09 ! H12B \ | | H15B ATOM H12B HGA2 0.09 ! \ \| |/ GROUP ! H12A--C12-----C13 C15--H15A ATOM C11 CRL2 -0.18 ! / \ / ATOM H11A HGA2 0.09 ! H11B / \ / ATOM H11B HGA2 0.09 ! \ / \ / GROUP ! H11A--C11 C14--H14 ATOM C9 CRL1 -0.09 ! \ / ATOM H9 HGA1 0.09 ! H19C \ H8 / GROUP ! | \ \ / ATOM C10 CRL1 0.00 ! H19A-C19-H19B C9------C8 GROUP ! \ / \ \ ATOM C19 CTL3 -0.27 ! H1B \ / H9 \ H7A ATOM H19A HAL3 0.09 ! | \ / \ / ATOM H19B HAL3 0.09 ! H1A--C1------C10 C7 ATOM H19C HAL3 0.09 ! / \ / \ GROUP ! H2A / \ / H7B ATOM C1 CRL2 -0.18 ! \ / \ ------ / ATOM H1A HGA2 0.09 ! C2 C5------C6 ATOM H1B HGA2 0.09 ! / \ / \ GROUP ! H2B \ / H6 ATOM C2 CRL2 -0.18 ! \ / ATOM H2A HGA2 0.09 ! H3--C3------C4--H4A ATOM H2B HGA2 0.09 ! | | GROUP ! | H4B ATOM C20 CTL1 -0.09 ! | ATOM H20 HAL1 0.09 ! H3'--O3 GROUP ! ATOM C21 CTL3 -0.27 ! ATOM H21A HAL3 0.09 ! ATOM H21B HAL3 0.09 ! ATOM H21C HAL3 0.09 ! GROUP ! ATOM C22 CEL1 -0.15 ! ATOM C23 CEL1 -0.15 ! ATOM H22 HEL1 0.15 ! ATOM H23 HEL1 0.15 ! GROUP ! ATOM C24 CTL1 -0.09 ! ATOM H24 HAL1 0.09 ! GROUP ! ATOM C25 CTL1 -0.09 ! ATOM H25 HAL1 0.09 ! GROUP ! ATOM C26 CTL3 -0.27 ! ATOM H26A HAL3 0.09 ! ATOM H26B HAL3 0.09 ! ATOM H26C HAL3 0.09 ! GROUP ! ATOM C27 CTL3 -0.27 ! ATOM H27A HAL3 0.09 ! ATOM H27B HAL3 0.09 ! ATOM H27C HAL3 0.09 ! GROUP ! ATOM C28 CTL2 -0.18 ! ATOM H28A HAL2 0.09 ! ATOM H28B HAL2 0.09 ! GROUP ! ATOM C29 CTL3 -0.27 ! ATOM H29A HAL3 0.09 ! ATOM H29B HAL3 0.09 ! ATOM H29C HAL3 0.09 ! BOND C3 O3 C3 H3 O3 H3' BOND C3 C2 C2 H2A C2 H2B BOND C2 C1 C1 H1A C1 H1B BOND C3 C4 C4 H4A C4 H4B BOND C4 C5 BOND C5 C10 BOND C10 C1 BOND C10 C19 C19 H19A C19 H19B C19 H19C DOUBLE C5 C6 BOND C6 H6 BOND C6 C7 C7 H7A C7 H7B BOND C7 C8 C8 H8 BOND C8 C9 C9 H9 BOND C9 C10 BOND C8 C14 C14 H14 BOND C14 C13 BOND C13 C12 C12 H12A C12 H12B BOND C12 C11 C11 H11A C11 H11B BOND C11 C9 BOND C13 C18 C18 H18A C18 H18B C18 H18C BOND C14 C15 C15 H15A C15 H15B BOND C15 C16 C16 H16A C16 H16B BOND C16 C17 C17 H17 BOND C17 C13 BOND C17 C20 C20 H20 BOND C20 C21 C21 H21A C21 H21B C21 H21C BOND C20 C22 C22 H22 DOUBLE C22 C23 BOND C23 H23 BOND C23 C24 C24 H24 C24 C28 BOND C24 C25 C25 H25 BOND C25 C26 C26 H26A C26 H26B C26 H26C BOND C25 C27 C27 H27A C27 H27B C27 H27C BOND C28 H28A C28 H28B C28 C29 BOND C29 H29A C29 H29B C29 H29C !IC table by CHARMM ic generate ! I J K L R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL) IC C1 C2 C3 C4 1.5374 109.66 53.63 111.70 1.5357 IC C4 C2 *C3 O3 1.4600 116.45 124.37 115.09 1.4138 IC O3 C2 *C3 H3 1.4138 115.09 111.63 103.06 1.1110 IC C2 C3 O3 H3' 1.5011 115.09 12.45 103.88 0.9600 IC C2 C3 C4 C5 1.5011 116.45 -48.20 113.63 1.5551 IC C5 C3 *C4 H4A 1.5551 113.63 -124.55 114.65 1.1110 IC H4A C3 *C4 H4B 1.1110 114.65 -121.73 109.77 1.1110 IC C3 C4 C5 C10 1.4600 113.63 47.69 111.85 1.5760 IC C10 C4 *C5 C6 1.5760 111.85 -176.22 127.17 1.3458 IC C4 C5 C6 C7 1.5551 127.17 -173.81 128.86 1.4452 IC C7 C5 *C6 H6 1.4452 128.86 -179.80 115.00 1.1000 IC C5 C6 C7 C8 1.3458 128.86 1.75 111.43 1.5827 IC C8 C6 *C7 H7A 1.5827 111.43 127.40 111.35 1.1110 IC H7A C6 *C7 H7B 1.1110 111.35 117.59 105.43 1.1110 IC C6 C7 C8 C14 1.4452 111.43 -157.15 111.37 1.5222 IC C14 C7 *C8 C9 1.5222 111.37 126.86 115.77 1.5005 IC C9 C7 *C8 H8 1.5005 115.77 116.26 103.10 1.1110 IC C7 C8 C14 C13 1.5827 111.37 -174.43 116.65 1.5236 IC C13 C8 *C14 C15 1.5236 116.65 133.34 122.31 1.5523 IC C13 C8 *C14 H14 1.5236 116.65 -111.52 101.68 1.1110 IC C8 C14 C15 C16 1.5222 122.31 -166.78 102.64 1.5553 IC C16 C14 *C15 H15A 1.5553 102.64 -122.90 109.69 1.1110 IC H15A C14 *C15 H15B 1.1110 109.69 -119.53 111.74 1.1110 IC C14 C15 C16 C17 1.5523 102.64 5.54 107.73 1.5892 IC C17 C15 *C16 H16A 1.5892 107.73 -125.75 115.88 1.1110 IC H16A C15 *C16 H16B 1.1110 115.88 -117.35 103.73 1.1110 IC C13 C16 *C17 C20 1.5251 103.03 137.81 115.32 1.4998 IC C13 C16 *C17 H17 1.5251 103.03 -106.00 101.80 1.1110 IC C17 C14 *C13 C12 1.5251 102.84 118.75 106.60 1.4784 IC C12 C14 *C13 C18 1.4784 106.60 125.19 108.76 1.5467 IC C14 C13 C18 H18A 1.5236 108.76 -168.94 111.63 1.1110 IC H18A C13 *C18 H18B 1.1110 111.63 -119.95 115.77 1.1110 IC H18A C13 *C18 H18C 1.1110 111.63 118.51 113.11 1.1110 IC C14 C13 C12 C11 1.5236 106.60 56.04 113.05 1.5836 IC C11 C13 *C12 H12A 1.5836 113.05 -121.48 105.21 1.1110 IC H12A C13 *C12 H12B 1.1110 105.21 -122.79 112.66 1.1110 IC C9 C12 *C11 H11A 1.5522 111.03 -120.32 104.78 1.1110 IC H11A C12 *C11 H11B 1.1110 104.78 -114.59 109.24 1.1110 IC C10 C8 *C9 H9 1.5345 116.11 -111.52 94.43 1.1110 IC C9 C5 *C10 C19 1.5345 111.76 -117.35 111.31 1.5484 IC C19 C5 *C10 C1 1.5484 111.31 -124.33 109.05 1.5749 IC C5 C10 C19 H19A 1.5760 111.31 -161.99 108.74 1.1110 IC H19A C10 *C19 H19B 1.1110 108.74 -131.18 115.95 1.1110 IC H19A C10 *C19 H19C 1.1110 108.74 113.77 105.26 1.1110 IC C2 C10 *C1 H1A 1.5252 110.50 -118.40 108.36 1.1110 IC C2 C10 *C1 H1B 1.5252 110.50 119.03 105.91 1.1110 IC C1 C3 *C2 H2A 1.5252 111.08 -117.58 111.07 1.1110 IC H2A C3 *C2 H2B 1.1110 111.07 -118.37 108.64 1.1110 IC C16 C17 C20 C22 1.5892 115.32 28.71 113.92 1.4966 IC C22 C17 *C20 C21 1.4966 113.92 126.49 112.68 1.4791 IC C21 C17 *C20 H20 1.4791 112.68 123.18 109.73 1.1110 IC C17 C20 C21 H21A 1.4998 112.68 -168.75 107.07 1.1110 IC H21A C20 *C21 H21B 1.1110 107.07 124.22 115.92 1.1110 IC H21A C20 *C21 H21C 1.1110 107.07 -113.90 111.07 1.1110 IC C17 C20 C22 C23 1.4998 113.92 -111.53 123.11 1.3675 IC C23 C20 *C22 H22 1.3675 123.11 169.63 115.56 1.1000 IC C20 C22 C23 C24 1.4966 123.11 165.09 127.56 1.5687 IC C24 C22 *C23 H23 1.5687 127.56 -171.50 119.49 1.1000 IC C22 C23 C24 C25 1.3675 127.56 -109.85 110.86 1.4914 IC C25 C23 *C24 C28 1.4914 110.86 -116.70 112.32 1.5935 IC C28 C23 *C24 H24 1.5935 112.32 -120.62 111.47 1.1110 IC C23 C24 C25 C26 1.5687 110.86 -43.82 113.65 1.5159 IC C26 C24 *C25 C27 1.5159 113.65 127.06 109.33 1.5890 IC C26 C24 *C25 H25 1.5159 113.65 -120.79 103.04 1.1110 IC C24 C25 C26 H26A 1.4914 113.65 -173.69 108.07 1.1110 IC H26A C25 *C26 H26B 1.1110 108.07 -121.53 112.72 1.1110 IC H26A C25 *C26 H26C 1.1110 108.07 111.96 112.42 1.1110 IC C24 C25 C27 H27A 1.4914 109.33 -75.83 116.02 1.1110 IC H27A C25 *C27 H27B 1.1110 116.02 -127.41 112.98 1.1110 IC H27A C25 *C27 H27C 1.1110 116.02 125.01 102.34 1.1110 IC C23 C24 C28 C29 1.5687 112.32 -64.65 114.58 1.5403 IC C29 C24 *C28 H28A 1.5403 114.58 -111.09 99.41 1.1110 IC H28A C24 *C28 H28B 1.1110 99.41 -111.25 120.66 1.1110 IC C24 C28 C29 H29A 1.5935 114.58 -171.60 114.68 1.1110 IC H29A C28 *C29 H29B 1.1110 114.68 -118.84 111.22 1.1110 IC H29A C28 *C29 H29C 1.1110 114.68 124.20 111.33 1.1110 RESI CHSD -1.00 ! Cholesteryl HemiSuccinate (deprotonated) Y01 ! based on CHL1 / LAU / LPPC GROUP ATOM C3 CRL1 0.17! LPPC ATOM H3 HGA1 0.09! LPPC ATOM O3 OSL -0.49! LPPC ATOM C4' CL 0.90! LPPC ATOM O2' OBL -0.63! LPPC ATOM C5' CTL2 -0.22! LPPC ATOM H5A' HAL2 0.09! LPPC ATOM H5B' HAL2 0.09! LPPC GROUP ATOM O3' OCL -0.76! LAU ATOM O4' OCL -0.76! LAU ATOM C7' CL 0.62! LAU ATOM C6' CTL2 -0.28! LAU ATOM H6A' HAL2 0.09! LAU ATOM H6B' HAL2 0.09! LAU GROUP ATOM C4 CRL2 -0.18 ATOM H4A HGA2 0.09 ATOM H4B HGA2 0.09 GROUP ATOM C5 CEL1 0.00 ATOM C6 CEL1 -0.15 ATOM H6 HEL1 0.15 GROUP ATOM C7 CRL2 -0.18 ATOM H7A HGA2 0.09 ATOM H7B HGA2 0.09 GROUP ATOM C8 CRL1 -0.09 ATOM H8 HGA1 0.09 GROUP ATOM C14 CRL1 -0.09 ATOM H14 HGA1 0.09 GROUP ATOM C15 CRL2 -0.18 ATOM H15A HGA2 0.09 ATOM H15B HGA2 0.09 GROUP ATOM C16 CRL2 -0.18 ATOM H16A HGA2 0.09 ATOM H16B HGA2 0.09 GROUP ATOM C17 CRL1 -0.09 ATOM H17 HGA1 0.09 GROUP ATOM C13 CRL1 0.00 GROUP ATOM C18 CTL3 -0.27 !methyl at c13 ATOM H18A HAL3 0.09 ATOM H18B HAL3 0.09 ATOM H18C HAL3 0.09 GROUP ATOM C12 CRL2 -0.18 ATOM H12A HGA2 0.09 ATOM H12B HGA2 0.09 GROUP ATOM C11 CRL2 -0.18 ATOM H11A HGA2 0.09 ATOM H11B HGA2 0.09 GROUP ATOM C9 CRL1 -0.09 ATOM H9 HGA1 0.09 GROUP ATOM C10 CRL1 0.00 GROUP ATOM C19 CTL3 -0.27 !methyl at c10 ATOM H19A HAL3 0.09 ATOM H19B HAL3 0.09 ATOM H19C HAL3 0.09 GROUP ATOM C1 CRL2 -0.18 ATOM H1A HGA2 0.09 ATOM H1B HGA2 0.09 GROUP ATOM C2 CRL2 -0.18 ATOM H2A HGA2 0.09 ATOM H2B HGA2 0.09 GROUP ATOM C20 CTL1 -0.09 ATOM H20 HAL1 0.09 GROUP ATOM C21 CTL3 -0.27 ATOM H21A HAL3 0.09 ATOM H21B HAL3 0.09 ATOM H21C HAL3 0.09 GROUP ATOM C22 CTL2 -0.18 ATOM H22A HAL2 0.09 ATOM H22B HAL2 0.09 GROUP ATOM C23 CTL2 -0.18 ATOM H23A HAL2 0.09 ATOM H23B HAL2 0.09 GROUP ATOM C24 CTL2 -0.18 !beyond this nomenclature may not be correct ATOM H24A HAL2 0.09 ATOM H24B HAL2 0.09 GROUP ATOM C25 CTL1 -0.09 !c25 ATOM H25 HAL1 0.09 GROUP ATOM C26 CTL3 -0.27 !terminal methyl, c26 ATOM H26A HAL3 0.09 ATOM H26B HAL3 0.09 ATOM H26C HAL3 0.09 GROUP ATOM C27 CTL3 -0.27 !terminal methyl, c27 ATOM H27A HAL3 0.09 ATOM H27B HAL3 0.09 ATOM H27C HAL3 0.09 BOND C3 O3 C3 H3 O3 C4' BOND C4' O2' C4' C5' C5' H5A' BOND C5' H5B' C5' C6' BOND C6' H6A' C6' H6B' C6' C7' BOND C7' O3' DOUBLE C7' O4' BOND C3 C2 C2 H2A C2 H2B BOND C2 C1 C1 H1A C1 H1B BOND C3 C4 C4 H4A C4 H4B BOND C4 C5 BOND C5 C10 BOND C10 C1 BOND C10 C19 C19 H19A C19 H19B C19 H19C DOUBLE C5 C6 BOND C6 H6 BOND C6 C7 C7 H7A C7 H7B BOND C7 C8 C8 H8 BOND C8 C9 C9 H9 BOND C9 C10 BOND C8 C14 C14 H14 BOND C14 C13 BOND C13 C12 C12 H12A C12 H12B BOND C12 C11 C11 H11A C11 H11B BOND C11 C9 BOND C13 C18 C18 H18A C18 H18B C18 H18C BOND C14 C15 C15 H15A C15 H15B BOND C15 C16 C16 H16A C16 H16B BOND C16 C17 C17 H17 BOND C17 C13 BOND C17 C20 C20 H20 BOND C20 C21 C21 H21A C21 H21B C21 H21C BOND C20 C22 C22 H22A C22 H22B BOND C22 C23 C23 H23A C23 H23B BOND C23 C24 C24 H24A C24 H24B BOND C24 C25 C25 H25 BOND C25 C26 C26 H26A C26 H26B C26 H26C BOND C25 C27 C27 H27A C27 H27B C27 H27C !ICs based on CHARMM optimized structure IC C6' O3' *C7' O4' 1.5288 108.67 -179.80 126.24 1.2203 IC O3' C7' C6' C5' 1.3189 108.67 -167.94 112.47 1.5443 IC C5' C7' *C6' H6A' 1.5443 112.47 -121.71 107.41 1.1092 IC H6A' C7' *C6' H6B' 1.1092 107.41 -116.85 107.91 1.1098 IC C7' C6' C5' C4' 1.5288 112.47 179.46 112.33 1.5340 IC C3 O3 C4' C5' 1.4362 114.22 -174.70 108.67 1.5288 IC C5' O3 *C4' O2' 1.5288 108.67 -179.80 126.24 1.2203 IC O3 C4' C5' C6' 1.3189 108.67 -167.94 112.47 1.5443 IC C6' C4' *C5' H5A' 1.5443 112.47 -121.71 107.41 1.1092 IC H5A' C4' *C5' H5B' 1.1092 107.41 -116.85 107.91 1.1098 IC C2 C3 O3 C4' 1.5380 109.70 -60.00 109.60 1.3340 IC C1 C2 C3 C4 1.5383 110.44 55.92 110.66 1.5367 IC C4 C2 *C3 O3 1.5367 110.66 120.28 109.14 1.4158 IC O3 C2 *C3 H3 1.4158 109.14 118.92 109.40 1.1155 IC C2 C3 C4 C5 1.5311 110.66 -55.96 111.70 1.5156 IC C5 C3 *C4 H4A 1.5156 111.70 121.99 109.16 1.1099 IC H4A C3 *C4 H4B 1.1099 109.16 115.03 107.34 1.1142 IC C3 C4 C5 C10 1.5367 111.70 54.04 115.09 1.5304 IC C10 C4 *C5 C6 1.5304 115.09 -177.32 121.28 1.3432 IC C4 C5 C6 C7 1.5156 121.28 -178.39 123.88 1.5018 IC C7 C5 *C6 H6 1.5018 123.88 177.19 119.54 1.1001 IC C5 C6 C7 C8 1.3432 123.88 14.50 112.36 1.5506 IC C8 C6 *C7 H7A 1.5506 112.36 122.18 110.84 1.1114 IC H7A C6 *C7 H7B 1.1114 110.84 118.17 109.17 1.1124 IC C6 C7 C8 C14 1.5018 112.36 -165.89 110.02 1.5202 IC C14 C7 *C8 C9 1.5202 110.02 121.07 110.84 1.5327 IC C9 C7 *C8 H8 1.5327 110.84 119.34 108.18 1.1123 IC C7 C8 C14 C13 1.5506 110.02 179.73 115.21 1.5247 IC C13 C8 *C14 C15 1.5247 115.21 126.69 117.86 1.5382 IC C13 C8 *C14 H14 1.5247 115.21 -116.05 105.83 1.1205 IC C8 C14 C15 C16 1.5202 117.86 -163.10 103.40 1.5360 IC C16 C14 *C15 H15A 1.5360 103.40 117.45 109.62 1.1113 IC H15A C14 *C15 H15B 1.1113 109.62 121.32 111.94 1.1082 IC C14 C15 C16 C17 1.5382 103.40 7.85 106.79 1.5620 IC C17 C15 *C16 H16A 1.5620 106.79 118.96 109.25 1.1107 IC H16A C15 *C16 H16B 1.1107 109.25 120.76 111.65 1.1090 IC C13 C16 *C17 C20 1.5401 104.94 132.02 112.36 1.5633 IC C13 C16 *C17 H17 1.5401 104.94 -111.76 106.42 1.1153 IC C17 C14 *C13 C12 1.5401 100.27 122.68 106.98 1.5408 IC C12 C14 *C13 C18 1.5408 106.98 122.91 110.83 1.5518 IC C14 C13 C18 H18A 1.5247 110.83 60.33 111.48 1.1077 IC H18A C13 *C18 H18B 1.1077 111.48 119.80 110.01 1.1086 IC H18A C13 *C18 H18C 1.1077 111.48 -121.00 111.71 1.1067 IC C14 C13 C12 C11 1.5247 106.98 56.78 111.10 1.5422 IC C11 C13 *C12 H12A 1.5422 111.10 121.37 111.21 1.1067 IC H12A C13 *C12 H12B 1.1067 111.21 118.82 108.68 1.1119 IC C9 C12 *C11 H11A 1.5593 113.54 121.67 107.06 1.1093 IC H11A C12 *C11 H11B 1.1093 107.06 115.98 108.75 1.1100 IC C10 C8 *C9 H9 1.5531 112.73 -114.54 104.68 1.1185 IC C9 C5 *C10 C19 1.5531 111.91 -120.04 108.03 1.5524 IC C19 C5 *C10 C1 1.5524 108.03 -119.87 109.26 1.5579 IC C5 C10 C19 H19A 1.5304 108.03 -172.88 110.67 1.1082 IC H19A C10 *C19 H19B 1.1082 110.67 118.48 111.77 1.1080 IC H19A C10 *C19 H19C 1.1082 110.67 -120.66 110.97 1.1095 IC C2 C10 *C1 H1A 1.5383 114.55 122.42 109.26 1.1104 IC C2 C10 *C1 H1B 1.5383 114.55 -120.71 108.29 1.1134 IC C1 C3 *C2 H2A 1.5383 110.44 121.16 109.41 1.1119 IC H2A C3 *C2 H2B 1.1119 109.41 118.30 109.70 1.1112 IC C16 C17 C20 C22 1.5620 112.36 55.21 110.55 1.5476 IC C22 C17 *C20 C21 1.5476 110.55 125.88 113.32 1.5349 IC C21 C17 *C20 H20 1.5349 113.32 118.87 107.27 1.1157 IC C17 C20 C21 H21A 1.5633 113.32 64.90 110.93 1.1077 IC H21A C20 *C21 H21B 1.1077 110.93 -121.00 110.41 1.1104 IC H21A C20 *C21 H21C 1.1077 110.93 118.40 111.29 1.1085 IC C17 C20 C22 C23 1.5633 110.55 -174.59 115.12 1.5394 IC C23 C20 *C22 H22A 1.5394 115.12 120.23 109.35 1.1116 IC H22A C20 *C22 H22B 1.1116 109.35 117.13 108.75 1.1121 IC C20 C22 C23 C24 1.5476 115.12 172.50 112.25 1.5377 IC C24 C22 *C23 H23A 1.5377 112.25 121.13 109.69 1.1108 IC H23A C22 *C23 H23B 1.1108 109.69 118.14 108.99 1.1129 IC C22 C23 C24 C25 1.5394 112.25 -176.23 114.06 1.5418 IC C25 C23 *C24 H24A 1.5418 114.06 120.56 108.44 1.1132 IC H24A C23 *C24 H24B 1.1132 108.44 117.11 109.39 1.1121 IC C23 C24 C25 C26 1.5377 114.06 174.26 111.24 1.5378 IC C26 C24 *C25 C27 1.5378 111.24 119.63 112.86 1.5381 IC C26 C24 *C25 H25 1.5378 111.24 -119.50 108.47 1.1151 IC C24 C25 C26 H26A 1.5418 111.24 -178.53 110.52 1.1105 IC H26A C25 *C26 H26B 1.1105 110.52 120.00 110.36 1.1105 IC H26A C25 *C26 H26C 1.1105 110.52 -120.09 110.33 1.1106 IC C24 C25 C27 H27A 1.5418 112.86 -178.28 110.40 1.1105 IC H27A C25 *C27 H27B 1.1105 110.40 119.95 110.31 1.1105 IC H27A C25 *C27 H27C 1.1105 110.40 -119.82 110.77 1.1097 RESI CHSP 0.00 ! Cholesteryl HemiSuccinate (protonated) Y01 ! based on CHL1 / LAUP / LPPC GROUP ATOM C3 CRL1 0.17! LPPC ATOM H3 HGA1 0.09! LPPC ATOM O3 OSL -0.49! LPPC ATOM C4' CL 0.90! LPPC ATOM O2' OBL -0.63! LPPC ATOM C5' CTL2 -0.22! LPPC ATOM H5A' HAL2 0.09! LPPC ATOM H5B' HAL2 0.09! LPPC GROUP ATOM H31' HOL 0.44! LAUP ATOM O3' OHL -0.61! LAUP ATOM O4' OBL -0.55! LAUP ATOM C7' CL 0.75! LAUP ATOM C6' CTL2 -0.21! LAUP ATOM H6A' HAL2 0.09! LAUP ATOM H6B' HAL2 0.09! LAUP GROUP ATOM C4 CRL2 -0.18 ATOM H4A HGA2 0.09 ATOM H4B HGA2 0.09 GROUP ATOM C5 CEL1 0.00 ATOM C6 CEL1 -0.15 ATOM H6 HEL1 0.15 GROUP ATOM C7 CRL2 -0.18 ATOM H7A HGA2 0.09 ATOM H7B HGA2 0.09 GROUP ATOM C8 CRL1 -0.09 ATOM H8 HGA1 0.09 GROUP ATOM C14 CRL1 -0.09 ATOM H14 HGA1 0.09 GROUP ATOM C15 CRL2 -0.18 ATOM H15A HGA2 0.09 ATOM H15B HGA2 0.09 GROUP ATOM C16 CRL2 -0.18 ATOM H16A HGA2 0.09 ATOM H16B HGA2 0.09 GROUP ATOM C17 CRL1 -0.09 ATOM H17 HGA1 0.09 GROUP ATOM C13 CRL1 0.00 GROUP ATOM C18 CTL3 -0.27 !methyl at c13 ATOM H18A HAL3 0.09 ATOM H18B HAL3 0.09 ATOM H18C HAL3 0.09 GROUP ATOM C12 CRL2 -0.18 ATOM H12A HGA2 0.09 ATOM H12B HGA2 0.09 GROUP ATOM C11 CRL2 -0.18 ATOM H11A HGA2 0.09 ATOM H11B HGA2 0.09 GROUP ATOM C9 CRL1 -0.09 ATOM H9 HGA1 0.09 GROUP ATOM C10 CRL1 0.00 GROUP ATOM C19 CTL3 -0.27 !methyl at c10 ATOM H19A HAL3 0.09 ATOM H19B HAL3 0.09 ATOM H19C HAL3 0.09 GROUP ATOM C1 CRL2 -0.18 ATOM H1A HGA2 0.09 ATOM H1B HGA2 0.09 GROUP ATOM C2 CRL2 -0.18 ATOM H2A HGA2 0.09 ATOM H2B HGA2 0.09 GROUP ATOM C20 CTL1 -0.09 ATOM H20 HAL1 0.09 GROUP ATOM C21 CTL3 -0.27 ATOM H21A HAL3 0.09 ATOM H21B HAL3 0.09 ATOM H21C HAL3 0.09 GROUP ATOM C22 CTL2 -0.18 ATOM H22A HAL2 0.09 ATOM H22B HAL2 0.09 GROUP ATOM C23 CTL2 -0.18 ATOM H23A HAL2 0.09 ATOM H23B HAL2 0.09 GROUP ATOM C24 CTL2 -0.18 !beyond this nomenclature may not be correct ATOM H24A HAL2 0.09 ATOM H24B HAL2 0.09 GROUP ATOM C25 CTL1 -0.09 !c25 ATOM H25 HAL1 0.09 GROUP ATOM C26 CTL3 -0.27 !terminal methyl, c26 ATOM H26A HAL3 0.09 ATOM H26B HAL3 0.09 ATOM H26C HAL3 0.09 GROUP ATOM C27 CTL3 -0.27 !terminal methyl, c27 ATOM H27A HAL3 0.09 ATOM H27B HAL3 0.09 ATOM H27C HAL3 0.09 BOND C3 O3 C3 H3 O3 C4' BOND C4' O2' C4' C5' C5' H5A' BOND C5' H5B' C5' C6' BOND C6' H6A' C6' H6B' C6' C7' BOND C7' O3' O3' H31' DOUBLE C7' O4' BOND C3 C2 C2 H2A C2 H2B BOND C2 C1 C1 H1A C1 H1B BOND C3 C4 C4 H4A C4 H4B BOND C4 C5 BOND C5 C10 BOND C10 C1 BOND C10 C19 C19 H19A C19 H19B C19 H19C DOUBLE C5 C6 BOND C6 H6 BOND C6 C7 C7 H7A C7 H7B BOND C7 C8 C8 H8 BOND C8 C9 C9 H9 BOND C9 C10 BOND C8 C14 C14 H14 BOND C14 C13 BOND C13 C12 C12 H12A C12 H12B BOND C12 C11 C11 H11A C11 H11B BOND C11 C9 BOND C13 C18 C18 H18A C18 H18B C18 H18C BOND C14 C15 C15 H15A C15 H15B BOND C15 C16 C16 H16A C16 H16B BOND C16 C17 C17 H17 BOND C17 C13 BOND C17 C20 C20 H20 BOND C20 C21 C21 H21A C21 H21B C21 H21C BOND C20 C22 C22 H22A C22 H22B BOND C22 C23 C23 H23A C23 H23B BOND C23 C24 C24 H24A C24 H24B BOND C24 C25 C25 H25 BOND C25 C26 C26 H26A C26 H26B C26 H26C BOND C25 C27 C27 H27A C27 H27B C27 H27C !ICs based on CHARMM optimized structure IC H31' O3' C7' C6' 0.9561 107.32 175.23 112.43 1.5243 IC C6' O3' *C7' O4' 1.5288 108.67 -179.80 126.24 1.2203 IC O3' C7' C6' C5' 1.3189 108.67 -167.94 112.47 1.5443 IC C5' C7' *C6' H6A' 1.5443 112.47 -121.71 107.41 1.1092 IC H6A' C7' *C6' H6B' 1.1092 107.41 -116.85 107.91 1.1098 IC C7' C6' C5' C4' 1.5288 112.47 179.46 112.33 1.5340 IC C3 O3 C4' C5' 1.4362 114.22 -174.70 108.67 1.5288 IC C5' O3 *C4' O2' 1.5288 108.67 -179.80 126.24 1.2203 IC O3 C4' C5' C6' 1.3189 108.67 -167.94 112.47 1.5443 IC C6' C4' *C5' H5A' 1.5443 112.47 -121.71 107.41 1.1092 IC H5A' C4' *C5' H5B' 1.1092 107.41 -116.85 107.91 1.1098 IC C2 C3 O3 C4' 1.5380 109.70 -60.00 109.60 1.3340 IC C1 C2 C3 C4 1.5383 110.44 55.92 110.66 1.5367 IC C4 C2 *C3 O3 1.5367 110.66 120.28 109.14 1.4158 IC O3 C2 *C3 H3 1.4158 109.14 118.92 109.40 1.1155 IC C2 C3 C4 C5 1.5311 110.66 -55.96 111.70 1.5156 IC C5 C3 *C4 H4A 1.5156 111.70 121.99 109.16 1.1099 IC H4A C3 *C4 H4B 1.1099 109.16 115.03 107.34 1.1142 IC C3 C4 C5 C10 1.5367 111.70 54.04 115.09 1.5304 IC C10 C4 *C5 C6 1.5304 115.09 -177.32 121.28 1.3432 IC C4 C5 C6 C7 1.5156 121.28 -178.39 123.88 1.5018 IC C7 C5 *C6 H6 1.5018 123.88 177.19 119.54 1.1001 IC C5 C6 C7 C8 1.3432 123.88 14.50 112.36 1.5506 IC C8 C6 *C7 H7A 1.5506 112.36 122.18 110.84 1.1114 IC H7A C6 *C7 H7B 1.1114 110.84 118.17 109.17 1.1124 IC C6 C7 C8 C14 1.5018 112.36 -165.89 110.02 1.5202 IC C14 C7 *C8 C9 1.5202 110.02 121.07 110.84 1.5327 IC C9 C7 *C8 H8 1.5327 110.84 119.34 108.18 1.1123 IC C7 C8 C14 C13 1.5506 110.02 179.73 115.21 1.5247 IC C13 C8 *C14 C15 1.5247 115.21 126.69 117.86 1.5382 IC C13 C8 *C14 H14 1.5247 115.21 -116.05 105.83 1.1205 IC C8 C14 C15 C16 1.5202 117.86 -163.10 103.40 1.5360 IC C16 C14 *C15 H15A 1.5360 103.40 117.45 109.62 1.1113 IC H15A C14 *C15 H15B 1.1113 109.62 121.32 111.94 1.1082 IC C14 C15 C16 C17 1.5382 103.40 7.85 106.79 1.5620 IC C17 C15 *C16 H16A 1.5620 106.79 118.96 109.25 1.1107 IC H16A C15 *C16 H16B 1.1107 109.25 120.76 111.65 1.1090 IC C13 C16 *C17 C20 1.5401 104.94 132.02 112.36 1.5633 IC C13 C16 *C17 H17 1.5401 104.94 -111.76 106.42 1.1153 IC C17 C14 *C13 C12 1.5401 100.27 122.68 106.98 1.5408 IC C12 C14 *C13 C18 1.5408 106.98 122.91 110.83 1.5518 IC C14 C13 C18 H18A 1.5247 110.83 60.33 111.48 1.1077 IC H18A C13 *C18 H18B 1.1077 111.48 119.80 110.01 1.1086 IC H18A C13 *C18 H18C 1.1077 111.48 -121.00 111.71 1.1067 IC C14 C13 C12 C11 1.5247 106.98 56.78 111.10 1.5422 IC C11 C13 *C12 H12A 1.5422 111.10 121.37 111.21 1.1067 IC H12A C13 *C12 H12B 1.1067 111.21 118.82 108.68 1.1119 IC C9 C12 *C11 H11A 1.5593 113.54 121.67 107.06 1.1093 IC H11A C12 *C11 H11B 1.1093 107.06 115.98 108.75 1.1100 IC C10 C8 *C9 H9 1.5531 112.73 -114.54 104.68 1.1185 IC C9 C5 *C10 C19 1.5531 111.91 -120.04 108.03 1.5524 IC C19 C5 *C10 C1 1.5524 108.03 -119.87 109.26 1.5579 IC C5 C10 C19 H19A 1.5304 108.03 -172.88 110.67 1.1082 IC H19A C10 *C19 H19B 1.1082 110.67 118.48 111.77 1.1080 IC H19A C10 *C19 H19C 1.1082 110.67 -120.66 110.97 1.1095 IC C2 C10 *C1 H1A 1.5383 114.55 122.42 109.26 1.1104 IC C2 C10 *C1 H1B 1.5383 114.55 -120.71 108.29 1.1134 IC C1 C3 *C2 H2A 1.5383 110.44 121.16 109.41 1.1119 IC H2A C3 *C2 H2B 1.1119 109.41 118.30 109.70 1.1112 IC C16 C17 C20 C22 1.5620 112.36 55.21 110.55 1.5476 IC C22 C17 *C20 C21 1.5476 110.55 125.88 113.32 1.5349 IC C21 C17 *C20 H20 1.5349 113.32 118.87 107.27 1.1157 IC C17 C20 C21 H21A 1.5633 113.32 64.90 110.93 1.1077 IC H21A C20 *C21 H21B 1.1077 110.93 -121.00 110.41 1.1104 IC H21A C20 *C21 H21C 1.1077 110.93 118.40 111.29 1.1085 IC C17 C20 C22 C23 1.5633 110.55 -174.59 115.12 1.5394 IC C23 C20 *C22 H22A 1.5394 115.12 120.23 109.35 1.1116 IC H22A C20 *C22 H22B 1.1116 109.35 117.13 108.75 1.1121 IC C20 C22 C23 C24 1.5476 115.12 172.50 112.25 1.5377 IC C24 C22 *C23 H23A 1.5377 112.25 121.13 109.69 1.1108 IC H23A C22 *C23 H23B 1.1108 109.69 118.14 108.99 1.1129 IC C22 C23 C24 C25 1.5394 112.25 -176.23 114.06 1.5418 IC C25 C23 *C24 H24A 1.5418 114.06 120.56 108.44 1.1132 IC H24A C23 *C24 H24B 1.1132 108.44 117.11 109.39 1.1121 IC C23 C24 C25 C26 1.5377 114.06 174.26 111.24 1.5378 IC C26 C24 *C25 C27 1.5378 111.24 119.63 112.86 1.5381 IC C26 C24 *C25 H25 1.5378 111.24 -119.50 108.47 1.1151 IC C24 C25 C26 H26A 1.5418 111.24 -178.53 110.52 1.1105 IC H26A C25 *C26 H26B 1.1105 110.52 120.00 110.36 1.1105 IC H26A C25 *C26 H26C 1.1105 110.52 -120.09 110.33 1.1106 IC C24 C25 C27 H27A 1.5418 112.86 -178.28 110.40 1.1105 IC H27A C25 *C27 H27B 1.1105 110.40 119.95 110.31 1.1105 IC H27A C25 *C27 H27C 1.1105 110.40 -119.82 110.77 1.1097 RESI LANO 0.00 ! Lanosterol GROUP ATOM C3 CRL1 0.14 ATOM H3 HGA1 0.09 ATOM O3 OHL -0.66 ATOM H3' HOL 0.43 GROUP ATOM C4 CRL1 0.00 GROUP ATOM C29 CTL3 -0.27 !methyl at c4 ATOM H29A HAL3 0.09 ATOM H29B HAL3 0.09 ATOM H29C HAL3 0.09 GROUP ATOM C30 CTL3 -0.27 !methyl at c4 ATOM H30A HAL3 0.09 ATOM H30B HAL3 0.09 ATOM H30C HAL3 0.09 GROUP ATOM C5 CRL1 -0.09 ATOM H5 HGA1 0.09 GROUP ATOM C6 CRL2 -0.18 ATOM H6A HGA2 0.09 ATOM H6B HGA2 0.09 GROUP ATOM C7 CRL2 -0.18 ATOM H7A HGA2 0.09 ATOM H7B HGA2 0.09 GROUP ATOM C8 CEL1 0.00 ATOM C9 CEL1 0.00 GROUP ATOM C14 CRL1 0.00 GROUP ATOM C28 CTL3 -0.27 !methyl at c14 ATOM H28A HAL3 0.09 ATOM H28B HAL3 0.09 ATOM H28C HAL3 0.09 GROUP ATOM C15 CRL2 -0.18 ATOM H15A HGA2 0.09 ATOM H15B HGA2 0.09 GROUP ATOM C16 CRL2 -0.18 ATOM H16A HGA2 0.09 ATOM H16B HGA2 0.09 GROUP ATOM C17 CRL1 -0.09 ATOM H17 HGA1 0.09 GROUP ATOM C13 CRL1 0.00 GROUP ATOM C18 CTL3 -0.27 !methyl at c13 ATOM H18A HAL3 0.09 ATOM H18B HAL3 0.09 ATOM H18C HAL3 0.09 GROUP ATOM C12 CRL2 -0.18 ATOM H12A HGA2 0.09 ATOM H12B HGA2 0.09 GROUP ATOM C11 CRL2 -0.18 ATOM H11A HGA2 0.09 ATOM H11B HGA2 0.09 GROUP ATOM C10 CRL1 0.00 GROUP ATOM C19 CTL3 -0.27 !methyl at c10 ATOM H19A HAL3 0.09 ATOM H19B HAL3 0.09 ATOM H19C HAL3 0.09 GROUP ATOM C1 CRL2 -0.18 ATOM H1A HGA2 0.09 ATOM H1B HGA2 0.09 GROUP ATOM C2 CRL2 -0.18 ATOM H2A HGA2 0.09 ATOM H2B HGA2 0.09 GROUP ATOM C20 CTL1 -0.09 ATOM H20 HAL1 0.09 GROUP ATOM C21 CTL3 -0.27 ATOM H21A HAL3 0.09 ATOM H21B HAL3 0.09 ATOM H21C HAL3 0.09 GROUP ATOM C22 CTL2 -0.18 ATOM H22A HAL2 0.09 ATOM H22B HAL2 0.09 GROUP ATOM C23 CTL2 -0.18 ATOM H23A HAL2 0.09 ATOM H23B HAL2 0.09 GROUP ATOM C24 CEL1 -0.15 ! ATOM H24 HEL1 0.15 ATOM C25 CEL1 0.00 ! GROUP ATOM C26 CTL3 -0.27 !terminal methyl, c26 ATOM H26A HAL3 0.09 ATOM H26B HAL3 0.09 ATOM H26C HAL3 0.09 GROUP ATOM C27 CTL3 -0.27 !terminal methyl, c27 ATOM H27A HAL3 0.09 ATOM H27B HAL3 0.09 ATOM H27C HAL3 0.09 BOND C3 O3 C3 H3 O3 H3' BOND C3 C2 C2 H2A C2 H2B BOND C2 C1 C1 H1A C1 H1B BOND C3 C4 C4 C29 C4 C30 BOND C29 H29A C29 H29B C29 H29C BOND C30 H30A C30 H30B C30 H30C BOND C4 C5 C5 H5 BOND C5 C10 BOND C10 C1 BOND C10 C19 C19 H19A C19 H19B C19 H19C DOUBLE C5 C6 BOND C6 H6A C6 H6B BOND C6 C7 C7 H7A C7 H7B BOND C7 C8 BOND C8 C9 BOND C9 C10 BOND C8 C14 C14 C28 BOND C28 H28A C28 H28B C28 H28C BOND C14 C13 BOND C13 C12 C12 H12A C12 H12B BOND C12 C11 C11 H11A C11 H11B BOND C11 C9 BOND C13 C18 C18 H18A C18 H18B C18 H18C BOND C14 C15 C15 H15A C15 H15B BOND C15 C16 C16 H16A C16 H16B BOND C16 C17 C17 H17 BOND C17 C13 BOND C17 C20 C20 H20 BOND C20 C21 C21 H21A C21 H21B C21 H21C BOND C20 C22 C22 H22A C22 H22B BOND C22 C23 C23 H23A C23 H23B BOND C23 C24 C24 H24 BOND C24 C25 BOND C25 C26 C26 H26A C26 H26B C26 H26C BOND C25 C27 C27 H27A C27 H27B C27 H27C !ICs based on CHARMM optimized structure ! I J K L R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL) IC C1 C2 C3 C4 1.5379 111.57 54.94 113.88 1.5375 IC C4 C2 *C3 O3 1.5375 113.88 124.95 108.35 1.4221 IC O3 C2 *C3 H3 1.4221 108.35 115.85 107.07 1.1163 IC C2 C3 O3 H3' 1.5364 108.35 -78.03 104.42 0.9596 IC C2 C3 C4 C5 1.5364 113.88 -48.68 110.10 1.5534 IC C5 C3 *C4 C29 1.5534 110.10 126.59 111.49 1.5499 IC C3 C4 C29 H29A 1.5375 111.49 72.78 109.77 1.1105 IC H29A C4 *C29 H29B 1.1105 109.77 118.19 110.64 1.1087 IC H29A C4 *C29 H29C 1.1105 109.77 -119.77 112.38 1.1039 IC C29 C3 *C4 C30 1.5499 111.49 117.06 105.83 1.5533 IC C3 C4 C30 H30A 1.5375 105.83 65.64 111.02 1.1092 IC H30A C4 *C30 H30B 1.1092 111.02 121.58 111.29 1.1074 IC H30A C4 *C30 H30C 1.1092 111.02 -119.55 110.02 1.1105 IC C3 C4 C5 C10 1.5375 110.10 47.71 117.55 1.5578 IC C10 C4 *C5 C6 1.5578 117.55 135.37 115.98 1.5495 IC C10 C4 *C5 H5 1.5578 117.55 -112.46 101.79 1.1235 IC C4 C5 C6 C7 1.5534 115.98 159.48 110.48 1.5425 IC C7 C5 *C6 H6A 1.5425 110.48 121.56 109.92 1.1094 IC H6A C5 *C6 H6B 1.1094 109.92 118.61 112.09 1.1081 IC C5 C6 C7 C8 1.5495 110.48 40.00 113.33 1.5129 IC C8 C6 *C7 H7A 1.5129 113.33 123.72 107.31 1.1117 IC H7A C6 *C7 H7B 1.1117 107.31 115.30 108.11 1.1120 IC C6 C7 C8 C14 1.5425 113.33 168.47 113.96 1.5320 IC C14 C7 *C8 C9 1.5320 113.96 -176.29 123.74 1.3578 IC C7 C8 C14 C13 1.5129 113.96 -151.16 111.70 1.5558 IC C13 C8 *C14 C15 1.5558 111.70 121.57 121.82 1.5430 IC C13 C8 *C14 C28 1.5558 111.70 -120.53 102.26 1.5639 IC C8 C14 C28 H28A 1.5320 102.26 176.95 111.99 1.1058 IC H18A C14 *C28 H28B 4.3458 17.73 131.76 110.21 1.1106 IC H18A C14 *C28 H28C 4.3458 17.73 -108.28 112.43 1.1087 IC C8 C14 C15 C16 1.5320 121.82 -162.77 104.00 1.5424 IC C16 C14 *C15 H15A 1.5424 104.00 117.70 110.32 1.1104 IC H15A C14 *C15 H15B 1.1104 110.32 120.99 112.08 1.1078 IC C14 C15 C16 C17 1.5430 104.00 15.22 107.48 1.5685 IC C17 C15 *C16 H16A 1.5685 107.48 120.39 108.90 1.1101 IC H16A C15 *C16 H16B 1.1101 108.90 119.90 111.12 1.1094 IC C13 C16 *C17 C20 1.5488 103.63 131.30 112.17 1.5433 IC C13 C16 *C17 H17 1.5488 103.63 -113.06 107.76 1.1134 IC C17 C14 *C13 C12 1.5488 102.40 127.71 108.69 1.5431 IC C12 C14 *C13 C18 1.5431 108.69 119.81 110.37 1.5636 IC C14 C13 C18 H18A 1.5558 110.37 67.11 112.25 1.1066 IC H18A C13 *C18 H18B 1.1066 112.25 119.91 109.88 1.1084 IC H18A C13 *C18 H18C 1.1066 112.25 -121.16 112.10 1.1061 IC C14 C13 C12 C11 1.5558 108.69 57.87 111.32 1.5581 IC C11 C13 *C12 H12A 1.5581 111.32 120.29 111.50 1.1058 IC H12A C13 *C12 H12B 1.1058 111.50 117.75 109.86 1.1085 IC C9 C12 *C11 H11A 1.5259 116.57 121.72 106.51 1.1119 IC H11A C12 *C11 H11B 1.1119 106.51 113.60 106.03 1.1118 IC C9 C5 *C10 C19 1.5533 109.14 -114.53 112.75 1.5545 IC C19 C5 *C10 C1 1.5545 112.75 -121.59 108.73 1.5515 IC C5 C10 C19 H19A 1.5578 112.75 177.89 110.86 1.1098 IC H19A C10 *C19 H19B 1.1098 110.86 117.91 112.01 1.1010 IC H19A C10 *C19 H19C 1.1098 110.86 -120.32 111.90 1.1086 IC C2 C10 *C1 H1A 1.5379 112.65 120.84 110.22 1.1115 IC C2 C10 *C1 H1B 1.5379 112.65 -120.41 109.05 1.1131 IC C1 C3 *C2 H2A 1.5379 111.57 120.49 108.71 1.1130 IC H2A C3 *C2 H2B 1.1130 108.71 117.09 109.90 1.1096 IC C16 C17 C20 C22 1.5685 112.17 56.23 112.11 1.5563 IC C22 C17 *C20 C21 1.5563 112.11 122.82 110.68 1.5441 IC C21 C17 *C20 H20 1.5441 110.68 119.37 109.01 1.1139 IC C17 C20 C21 H21A 1.5433 110.68 70.20 110.84 1.1067 IC H21A C20 *C21 H21B 1.1067 110.84 -121.32 110.48 1.1100 IC H21A C20 *C21 H21C 1.1067 110.84 118.50 111.04 1.1082 IC C17 C20 C22 C23 1.5433 112.11 -164.95 113.97 1.5453 IC C23 C20 *C22 H22A 1.5453 113.97 120.13 109.69 1.1114 IC H22A C20 *C22 H22B 1.1114 109.69 117.10 108.55 1.1121 IC C20 C22 C23 C24 1.5563 113.97 174.98 111.64 1.5118 IC C24 C22 *C23 H23A 1.5118 111.64 124.29 109.27 1.1092 IC H23A C22 *C23 H23B 1.1092 109.27 115.37 108.03 1.1128 IC C22 C23 C24 C25 1.5453 111.64 114.63 128.18 1.3474 IC C25 C23 *C24 H24 1.3474 128.18 -178.90 114.13 1.0997 IC C23 C24 C25 C26 1.5118 128.18 179.89 122.29 1.5066 IC C26 C24 *C25 C27 1.5066 122.29 179.78 126.47 1.5078 IC C24 C25 C26 H26A 1.3474 122.29 -120.36 110.66 1.1110 IC H26A C25 *C26 H26B 1.1110 110.66 120.41 112.86 1.1122 IC H26A C25 *C26 H26C 1.1110 110.66 -119.16 110.66 1.1110 IC C24 C25 C27 H27A 1.3474 126.47 119.17 110.52 1.1108 IC H27A C25 *C27 H27B 1.1108 110.52 118.75 110.50 1.1108 IC H27A C25 *C27 H27C 1.1108 110.52 -120.76 113.53 1.1099 RESI CAMP 0.000 ! Campesterol GROU ATOM C3 CRL1 0.140 ! ATOM H3 HGA1 0.090 ! ATOM O3 OHL -0.660 ! ATOM H3' HOL 0.430 ! GROUP ! ATOM C4 CRL2 -0.18 ! H26B H26C H27C H27B ATOM H4A HGA2 0.09 ! \ / \ / ATOM H4B HGA2 0.09 ! C26 C27 GROUP ! / \ / \ ATOM C5 CEL1 0.00 ! H26A \ H25 / H27A ATOM C6 CEL1 -0.15 ! \ | / ATOM H6 HEL1 0.15 ! \ | / GROUP ! \|/ ATOM C7 CRL2 -0.18 ! C25 ATOM H7A HGA2 0.09 ! | ATOM H7B HGA2 0.09 ! | GROUP ! | ATOM C8 CRL1 -0.09 ! | ATOM H8 HGA1 0.09 ! | H28B GROUP ! | | ATOM C14 CRL1 -0.09 ! H24--C24-----C28-----H28C ATOM H14 HGA1 0.09 ! | | GROUP ! | H28A ATOM C15 CRL2 -0.18 ! | ATOM H15A HGA2 0.09 ! H23A--C23--H23B ATOM H15B HGA2 0.09 ! | GROUP ! | ATOM C16 CRL2 -0.18 ! | ATOM H16A HGA2 0.09 ! H22A--C22--H22B ATOM H16B HGA2 0.09 ! | GROUP ! H21A | ATOM C17 CRL1 -0.09 ! | | ATOM H17 HGA1 0.09 ! H21B--C21-----C20--H20 GROUP ! | | ATOM C13 CRL1 0.00 ! H21C | GROUP ! | ATOM C18 CTL3 -0.27 ! H18C | ATOM H18A HAL3 0.09 ! | | H16B ATOM H18B HAL3 0.09 ! H18B--C18 | | ATOM H18C HAL3 0.09 ! / \ C17-----C16--H16A GROUP ! H18A \ |\ | ATOM C12 CRL2 -0.18 ! \ | H17 | ATOM H12A HGA2 0.09 ! H12B \ | | H15B ATOM H12B HGA2 0.09 ! \ \| |/ GROUP ! H12A--C12-----C13 C15--H15A ATOM C11 CRL2 -0.18 ! / \ / ATOM H11A HGA2 0.09 ! H11B / \ / ATOM H11B HGA2 0.09 ! \ / \ / GROUP ! H11A--C11 C14--H14 ATOM C9 CRL1 -0.09 ! \ / ATOM H9 HGA1 0.09 ! H19C \ H8 / GROUP ! | \ \ / ATOM C10 CRL1 0.00 ! H19A-C19-H19B C9------C8 GROUP ! \ / \ \ ATOM C19 CTL3 -0.27 ! H1B \ / H9 \ H7A ATOM H19A HAL3 0.09 ! | \ / \ / ATOM H19B HAL3 0.09 ! H1A--C1------C10 C7 ATOM H19C HAL3 0.09 ! / \ / \ GROUP ! H2A / \ / H7B ATOM C1 CRL2 -0.18 ! \ / \ ------ / ATOM H1A HGA2 0.09 ! C2 C5------C6 ATOM H1B HGA2 0.09 ! / \ / \ GROUP ! H2B \ / H6 ATOM C2 CRL2 -0.18 ! \ / ATOM H2A HGA2 0.09 ! H3--C3------C4--H4A ATOM H2B HGA2 0.09 ! | | GROUP ! | H4B ATOM C20 CTL1 -0.09 ! | ATOM H20 HAL1 0.09 ! BGLC-2O1 GROUP ! ATOM C21 CTL3 -0.27 ! ATOM H21A HAL3 0.09 ! ATOM H21B HAL3 0.09 ! ATOM H21C HAL3 0.09 ! GROUP ! ATOM C22 CTL2 -0.18 ! ATOM H22A HAL2 0.09 ! ATOM H22B HAL2 0.09 ! GROUP ! ATOM C23 CTL2 -0.18 ! ATOM H23A HAL2 0.09 ! ATOM H23B HAL2 0.09 ! GROUP ! ATOM C24 CTL1 -0.09 ! ATOM H24 HAL1 0.09 ! GROUP ! ATOM C25 CTL1 -0.09 ! ATOM H25 HAL1 0.09 ! GROUP ! ATOM C26 CTL3 -0.27 ! ATOM H26A HAL3 0.09 ! ATOM H26B HAL3 0.09 ! ATOM H26C HAL3 0.09 ! GROUP ! ATOM C27 CTL3 -0.27 ! ATOM H27A HAL3 0.09 ! ATOM H27B HAL3 0.09 ! ATOM H27C HAL3 0.09 ! GROUP ! ATOM C28 CTL3 -0.27 ! ATOM H28A HAL3 0.09 ! ATOM H28B HAL3 0.09 ! ATOM H28C HAL3 0.09 ! BOND C3 O3 C3 H3 O3 H3' BOND C3 C2 C2 H2A C2 H2B BOND C2 C1 C1 H1A C1 H1B BOND C3 C4 C4 H4A C4 H4B BOND C4 C5 BOND C5 C10 BOND C10 C1 BOND C10 C19 C19 H19A C19 H19B C19 H19C DOUBLE C5 C6 BOND C6 H6 BOND C6 C7 C7 H7A C7 H7B BOND C7 C8 C8 H8 BOND C8 C9 C9 H9 BOND C9 C10 BOND C8 C14 C14 H14 BOND C14 C13 BOND C13 C12 C12 H12A C12 H12B BOND C12 C11 C11 H11A C11 H11B BOND C11 C9 BOND C13 C18 C18 H18A C18 H18B C18 H18C BOND C14 C15 C15 H15A C15 H15B BOND C15 C16 C16 H16A C16 H16B BOND C16 C17 C17 H17 BOND C17 C13 BOND C17 C20 C20 H20 BOND C20 C21 C21 H21A C21 H21B C21 H21C BOND C20 C22 C22 H22A C22 H22B BOND C22 C23 C23 H23A C23 H23B BOND C23 C24 C24 H24 C24 C28 BOND C24 C25 C25 H25 BOND C25 C26 C26 H26A C26 H26B C26 H26C BOND C25 C27 C27 H27A C27 H27B C27 H27C BOND C28 H28A C28 H28B C28 H28C !IC table by CHARMM ic generate ! I J K L R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL) IC C1 C2 C3 C4 1.5364 111.21 56.01 109.65 1.5453 IC C4 C2 *C3 O3 1.5453 109.65 120.63 107.90 1.4244 IC O3 C2 *C3 H3 1.4244 107.90 119.54 108.27 1.1147 IC C2 C3 O3 H3' 1.5311 109.14 -58.51 105.39 0.9593 IC C2 C3 C4 C5 1.5352 109.65 -55.22 112.54 1.5177 IC C5 C3 *C4 H4A 1.5177 112.54 121.67 107.81 1.1109 IC H4A C3 *C4 H4B 1.1109 107.81 115.07 108.81 1.1104 IC C3 C4 C5 C10 1.5453 112.54 53.05 115.33 1.5436 IC C10 C4 *C5 C6 1.5436 115.33 -176.36 121.38 1.3429 IC C4 C5 C6 C7 1.5177 121.38 -178.30 123.98 1.5022 IC C7 C5 *C6 H6 1.5022 123.98 176.41 119.63 1.1001 IC C5 C6 C7 C8 1.3429 123.98 12.76 112.90 1.5529 IC C8 C6 *C7 H7A 1.5529 112.90 121.60 110.51 1.1117 IC H7A C6 *C7 H7B 1.1117 110.51 117.85 109.10 1.1119 IC C6 C7 C8 C14 1.5022 112.90 -164.66 109.96 1.5225 IC C14 C7 *C8 C9 1.5225 109.96 121.09 110.99 1.5329 IC C9 C7 *C8 H8 1.5329 110.99 119.49 107.78 1.1119 IC C7 C8 C14 C13 1.5529 109.96 179.79 115.56 1.5288 IC C13 C8 *C14 C15 1.5288 115.56 126.99 117.68 1.5373 IC C13 C8 *C14 H14 1.5288 115.56 -116.28 105.71 1.1211 IC C8 C14 C15 C16 1.5225 117.68 -164.42 103.33 1.5351 IC C16 C14 *C15 H15A 1.5351 103.33 117.45 109.56 1.1115 IC H15A C14 *C15 H15B 1.1115 109.56 121.35 112.27 1.1084 IC C14 C15 C16 C17 1.5373 103.33 9.31 107.09 1.5659 IC C17 C15 *C16 H16A 1.5659 107.09 119.55 108.96 1.1109 IC H16A C15 *C16 H16B 1.1109 108.96 120.21 111.43 1.1093 IC C13 C16 *C17 C20 1.5480 104.85 131.64 112.13 1.5396 IC C13 C16 *C17 H17 1.5480 104.85 -111.79 106.40 1.1160 IC C17 C14 *C13 C12 1.5480 100.31 123.21 106.74 1.5437 IC C12 C14 *C13 C18 1.5437 106.74 122.37 110.70 1.5519 IC C14 C13 C18 H18A 1.5288 110.70 61.58 111.56 1.1077 IC H18A C13 *C18 H18B 1.1077 111.56 120.16 110.24 1.1086 IC H18A C13 *C18 H18C 1.1077 111.56 -120.80 111.44 1.1066 IC C14 C13 C12 C11 1.5288 106.74 56.34 111.32 1.5434 IC C11 C13 *C12 H12A 1.5434 111.32 121.18 111.42 1.1063 IC H12A C13 *C12 H12B 1.1063 111.42 118.88 108.78 1.1116 IC C9 C12 *C11 H11A 1.5594 113.54 121.81 107.21 1.1091 IC H11A C12 *C11 H11B 1.1091 107.21 115.85 108.56 1.1100 IC C10 C8 *C9 H9 1.5551 112.75 -114.70 104.69 1.1190 IC C9 C5 *C10 C19 1.5551 111.95 -119.97 107.70 1.5521 IC C19 C5 *C10 C1 1.5521 107.70 -119.60 109.10 1.5574 IC C5 C10 C19 H19A 1.5436 107.70 -172.87 110.72 1.1082 IC H19A C10 *C19 H19B 1.1082 110.72 118.54 111.72 1.1083 IC H19A C10 *C19 H19C 1.1082 110.72 -120.67 110.92 1.1094 IC C2 C10 *C1 H1A 1.5364 114.67 122.15 109.18 1.1106 IC C2 C10 *C1 H1B 1.5364 114.67 -120.90 108.59 1.1131 IC C1 C3 *C2 H2A 1.5364 111.21 121.57 109.25 1.1116 IC H2A C3 *C2 H2B 1.1116 109.25 117.37 108.87 1.1116 IC C16 C17 C20 C22 1.5659 112.13 55.85 111.76 1.5544 IC C22 C17 *C20 C21 1.5544 111.76 123.13 110.93 1.5438 IC C21 C17 *C20 H20 1.5438 110.93 119.03 108.69 1.1145 IC C17 C20 C21 H21A 1.5396 110.93 67.25 110.85 1.1067 IC H21A C20 *C21 H21B 1.1067 110.85 -121.42 110.50 1.1099 IC H21A C20 *C21 H21C 1.1067 110.85 118.26 110.94 1.1084 IC C17 C20 C22 C23 1.5396 111.76 -169.24 114.25 1.5414 IC C23 C20 *C22 H22A 1.5414 114.25 119.27 109.91 1.1112 IC H22A C20 *C22 H22B 1.1112 109.91 117.52 108.59 1.1107 IC C20 C22 C23 C24 1.5544 114.25 172.63 113.31 1.5490 IC C24 C22 *C23 H23A 1.5490 113.31 121.75 109.89 1.1097 IC H23A C22 *C23 H23B 1.1097 109.89 117.18 107.56 1.1109 IC C22 C23 C24 C25 1.5414 113.31 -167.66 114.95 1.5287 IC C25 C23 *C24 C28 1.5287 114.95 -124.07 111.77 1.5454 IC C28 C23 *C24 H24 1.5454 111.77 -117.26 107.38 1.1166 IC C23 C24 C25 C26 1.5490 114.95 -51.50 112.04 1.5418 IC C26 C24 *C25 C27 1.5418 112.04 123.99 109.40 1.5419 IC C26 C24 *C25 H25 1.5418 112.04 -119.29 108.05 1.1160 IC C24 C25 C26 H26A 1.5287 112.04 -57.05 111.33 1.1092 IC H26A C25 *C26 H26B 1.1092 111.33 121.22 110.82 1.1095 IC H26A C25 *C26 H26C 1.1092 111.33 -119.73 109.79 1.1105 IC C24 C25 C27 H27A 1.5287 109.40 -65.02 110.99 1.1090 IC H27A C25 *C27 H27B 1.1090 110.99 120.78 110.60 1.1105 IC H27A C25 *C27 H27C 1.1090 110.99 -119.50 110.05 1.1102 IC C23 C24 C28 H28C 1.5490 111.77 178.60 110.60 1.1100 IC H28C C24 *C28 H28A 1.1100 110.60 -120.57 110.78 1.1093 IC H28A C24 *C28 H28B 1.1093 110.78 -119.84 110.51 1.1095 RESI GSTIG 0.000 ! Stigmasteryl glucoside GROU ! BGLC ATOM 2C1 CC3162 0.290 ! ATOM 2H1 HCA1 0.090 ! ATOM 2O1 OC301 -0.360 ! ATOM 2C5 CC3163 0.110 ! ATOM 2H5 HCA1 0.090 ! ATOM 2O5 OC3C61 -0.400 ! ATOM C3 CRL1 0.090 ! ATOM H3 HGA1 0.090 ! GROU ! ATOM 2C2 CC3161 0.140 ! ATOM 2H2 HCA1 0.090 ! ATOM 2O2 OC311 -0.650 ! ATOM 2HO2 HCP1 0.420 ! GROU ! ATOM 2C3 CC3161 0.140 ! ATOM 2H3 HCA1 0.090 ! ATOM 2O3 OC311 -0.650 ! ATOM 2HO3 HCP1 0.420 ! GROU ATOM 2C4 CC3161 0.140 ! ATOM 2H4 HCA1 0.090 ! ATOM 2O4 OC311 -0.650 ! ATOM 2HO4 HCP1 0.420 ! GROU ATOM 2C6 CC321 0.050 ! ATOM 2H61 HCA2 0.090 ! ATOM 2H62 HCA2 0.090 ! ATOM 2O6 OC311 -0.650 ! ATOM 2HO6 HCP1 0.420 ! ! GROUP ! ATOM C4 CRL2 -0.18 ! H26B H26C H27C H27B ATOM H4A HGA2 0.09 ! \ / \ / ATOM H4B HGA2 0.09 ! C26 C27 GROUP ! / \ / \ ATOM C5 CEL1 0.00 ! H26A \ H25 / H27A ATOM C6 CEL1 -0.15 ! \ | / ATOM H6 HEL1 0.15 ! \ | / GROUP ! \|/ ATOM C7 CRL2 -0.18 ! C25 ATOM H7A HGA2 0.09 ! | ATOM H7B HGA2 0.09 ! | GROUP ! | ATOM C8 CRL1 -0.09 ! | ATOM H8 HGA1 0.09 ! | H28B H29A GROUP ! | | | ATOM C14 CRL1 -0.09 ! H24--C24-----C28-----C29--H29B ATOM H14 HGA1 0.09 ! | | | GROUP ! | H28A H29C ATOM C15 CRL2 -0.18 ! | ATOM H15A HGA2 0.09 ! C23--H23 ATOM H15B HGA2 0.09 ! || GROUP ! || (trans) ATOM C16 CRL2 -0.18 ! || ATOM H16A HGA2 0.09 ! H22--C22 ATOM H16B HGA2 0.09 ! | GROUP ! H21A | ATOM C17 CRL1 -0.09 ! | | ATOM H17 HGA1 0.09 ! H21B--C21-----C20--H20 GROUP ! | | ATOM C13 CRL1 0.00 ! H21C | GROUP ! | ATOM C18 CTL3 -0.27 ! H18C | ATOM H18A HAL3 0.09 ! | | H16B ATOM H18B HAL3 0.09 ! H18B--C18 | | ATOM H18C HAL3 0.09 ! / \ C17-----C16--H16A GROUP ! H18A \ |\ | ATOM C12 CRL2 -0.18 ! \ | H17 | ATOM H12A HGA2 0.09 ! H12B \ | | H15B ATOM H12B HGA2 0.09 ! \ \| |/ GROUP ! H12A--C12-----C13 C15--H15A ATOM C11 CRL2 -0.18 ! / \ / ATOM H11A HGA2 0.09 ! H11B / \ / ATOM H11B HGA2 0.09 ! \ / \ / GROUP ! H11A--C11 C14--H14 ATOM C9 CRL1 -0.09 ! \ / ATOM H9 HGA1 0.09 ! H19C \ H8 / GROUP ! | \ \ / ATOM C10 CRL1 0.00 ! H19A-C19-H19B C9------C8 GROUP ! \ / \ \ ATOM C19 CTL3 -0.27 ! H1B \ / H9 \ H7A ATOM H19A HAL3 0.09 ! | \ / \ / ATOM H19B HAL3 0.09 ! H1A--C1------C10 C7 ATOM H19C HAL3 0.09 ! / \ / \ GROUP ! H2A / \ / H7B ATOM C1 CRL2 -0.18 ! \ / \ ------ / ATOM H1A HGA2 0.09 ! C2 C5------C6 ATOM H1B HGA2 0.09 ! / \ / \ GROUP ! H2B \ / H6 ATOM C2 CRL2 -0.18 ! \ / ATOM H2A HGA2 0.09 ! H3--C3------C4--H4A ATOM H2B HGA2 0.09 ! | | GROUP ! | H4B ATOM C20 CTL1 -0.09 ! | ATOM H20 HAL1 0.09 ! BGLC--2O1 GROUP ! ATOM C21 CTL3 -0.27 ! ATOM H21A HAL3 0.09 ! ATOM H21B HAL3 0.09 ! ATOM H21C HAL3 0.09 ! GROUP ! ATOM C22 CEL1 -0.15 ! ATOM C23 CEL1 -0.15 ! ATOM H22 HEL1 0.15 ! ATOM H23 HEL1 0.15 ! GROUP ! ATOM C24 CTL1 -0.09 ! ATOM H24 HAL1 0.09 ! GROUP ! ATOM C25 CTL1 -0.09 ! ATOM H25 HAL1 0.09 ! GROUP ! ATOM C26 CTL3 -0.27 ! ATOM H26A HAL3 0.09 ! ATOM H26B HAL3 0.09 ! ATOM H26C HAL3 0.09 ! GROUP ! ATOM C27 CTL3 -0.27 ! ATOM H27A HAL3 0.09 ! ATOM H27B HAL3 0.09 ! ATOM H27C HAL3 0.09 ! GROUP ! ATOM C28 CTL2 -0.18 ! ATOM H28A HAL2 0.09 ! ATOM H28B HAL2 0.09 ! GROUP ! ATOM C29 CTL3 -0.27 ! ATOM H29A HAL3 0.09 ! ATOM H29B HAL3 0.09 ! ATOM H29C HAL3 0.09 ! ! BOND 2C1 2O1 2C1 2H1 BOND 2C1 2O5 2C1 2C2 BOND 2C2 2H2 2C2 2O2 2O2 2HO2 2C2 2C3 BOND 2C3 2H3 2C3 2O3 2O3 2HO3 2C3 2C4 BOND 2C4 2H4 2C4 2O4 2O4 2HO4 2C4 2C5 BOND 2C5 2H5 2C5 2O5 2C5 2C6 BOND 2C6 2H61 2C6 2H62 2C6 2O6 2O6 2HO6 ! BOND C3 2O1 C3 H3 BOND C3 C2 C2 H2A C2 H2B BOND C2 C1 C1 H1A C1 H1B BOND C3 C4 C4 H4A C4 H4B BOND C4 C5 BOND C5 C10 BOND C10 C1 BOND C10 C19 C19 H19A C19 H19B C19 H19C DOUBLE C5 C6 BOND C6 H6 BOND C6 C7 C7 H7A C7 H7B BOND C7 C8 C8 H8 BOND C8 C9 C9 H9 BOND C9 C10 BOND C8 C14 C14 H14 BOND C14 C13 BOND C13 C12 C12 H12A C12 H12B BOND C12 C11 C11 H11A C11 H11B BOND C11 C9 BOND C13 C18 C18 H18A C18 H18B C18 H18C BOND C14 C15 C15 H15A C15 H15B BOND C15 C16 C16 H16A C16 H16B BOND C16 C17 C17 H17 BOND C17 C13 BOND C17 C20 C20 H20 BOND C20 C21 C21 H21A C21 H21B C21 H21C BOND C20 C22 C22 H22 DOUBLE C22 C23 BOND C23 H23 BOND C23 C24 C24 H24 C24 C28 BOND C24 C25 C25 H25 BOND C25 C26 C26 H26A C26 H26B C26 H26C BOND C25 C27 C27 H27A C27 H27B C27 H27C BOND C28 H28A C28 H28B C28 C29 BOND C29 H29A C29 H29B C29 H29C ! I J K L R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL) IC 2O1 2C2 *2C1 2H1 1.4082 106.55 119.82 109.38 1.1124 IC 2O1 2O5 *2C1 2C2 1.4082 111.67 116.36 107.22 1.5152 IC 2O2 2C3 *2C2 2H2 1.4316 111.13 -118.01 108.36 1.1176 IC 2O2 2C1 *2C2 2C3 1.4316 112.03 -123.93 109.74 1.5153 IC 2O3 2C4 *2C3 2H3 1.4263 111.23 117.89 108.32 1.1182 IC 2O3 2C2 *2C3 2C4 1.4263 111.54 123.92 110.00 1.5134 IC 2O4 2C5 *2C4 2H4 1.4206 110.56 -118.31 108.24 1.1173 IC 2O4 2C3 *2C4 2C5 1.4206 110.99 -122.82 110.21 1.5217 IC 2C6 2O5 *2C5 2H5 1.5138 108.18 117.54 109.57 1.1172 IC 2C6 2C4 *2C5 2O5 1.5138 113.09 120.32 108.94 1.4400 IC 2O6 2H62 *2C6 2H61 1.4280 109.26 -117.67 107.74 1.1143 IC 2O6 2C5 *2C6 2H62 1.4280 111.28 -121.27 110.07 1.1133 IC 2O5 2C1 2C2 2C3 1.4340 107.22 60.85 109.74 1.5153 IC 2C1 2C2 2C3 2C4 1.5152 109.74 -55.80 110.00 1.5134 IC 2C2 2C3 2C4 2C5 1.5153 110.00 53.07 110.21 1.5217 IC 2C3 2C4 2C5 2O5 1.5134 110.21 -55.99 108.94 1.4400 IC 2C4 2C5 2O5 2C1 1.5217 108.94 64.09 111.80 1.4340 IC 2C5 2O5 2C1 2C2 1.4400 111.80 -66.20 107.22 1.5152 IC 2C4 2C5 2C6 2O6 1.5217 113.09 -178.92 111.28 1.4280 IC 2C1 2C2 2O2 2HO2 1.5152 112.03 60.11 108.29 0.9659 IC 2C2 2C3 2O3 2HO3 1.5153 111.54 -46.33 106.80 0.9670 IC 2C3 2C4 2O4 2HO4 1.5134 110.99 47.37 106.95 0.9668 IC 2C5 2C6 2O6 2HO6 1.5138 111.28 -61.50 108.65 0.9633 IC 2O5 2C1 2O1 C1 1.4340 111.67 -54.33 137.34 3.7661 IC 2C1 2O1 C1 C2 1.4082 137.34 156.70 21.08 1.5371 IC C1 C2 C3 C4 1.5371 111.22 56.43 109.37 1.5455 IC C4 C2 *C3 2O1 1.5455 109.37 120.69 108.04 1.4253 IC 2O1 C2 *C3 H3 1.4253 108.04 119.55 108.37 1.1147 IC C2 C3 C4 C5 1.5350 109.37 -55.81 112.53 1.5176 IC C5 C3 *C4 H4A 1.5176 112.53 -123.22 108.97 1.1099 IC H4A C3 *C4 H4B 1.1099 108.97 -115.13 107.75 1.1108 IC C3 C4 C5 C10 1.5455 112.53 53.12 115.40 1.5438 IC C10 C4 *C5 C6 1.5438 115.40 -176.28 121.26 1.3429 IC C4 C5 C6 C7 1.5176 121.26 -178.31 123.98 1.5025 IC C7 C5 *C6 H6 1.5025 123.98 176.40 119.63 1.1000 IC C5 C6 C7 C8 1.3429 123.98 12.38 112.89 1.5527 IC C8 C6 *C7 H7A 1.5527 112.89 121.53 110.45 1.1115 IC H7A C6 *C7 H7B 1.1115 110.45 117.84 109.10 1.1115 IC C6 C7 C8 C14 1.5025 112.89 -164.85 110.03 1.5227 IC C14 C7 *C8 C9 1.5227 110.03 121.39 110.94 1.5337 IC C9 C7 *C8 H8 1.5337 110.94 119.38 107.63 1.1118 IC C7 C8 C14 C13 1.5527 110.03 179.54 115.32 1.5275 IC C13 C8 *C14 C15 1.5275 115.32 126.70 117.67 1.5386 IC C13 C8 *C14 H14 1.5275 115.32 -116.33 105.81 1.1209 IC C8 C14 C15 C16 1.5227 117.67 -163.04 103.62 1.5358 IC C16 C14 *C15 H15A 1.5358 103.62 -121.30 112.12 1.1083 IC H15A C14 *C15 H15B 1.1083 112.12 -121.27 109.56 1.1113 IC C14 C15 C16 C17 1.5386 103.62 8.04 106.92 1.5662 IC C17 C15 *C16 H16A 1.5662 106.92 -120.24 111.60 1.1092 IC H16A C15 *C16 H16B 1.1092 111.60 -120.18 108.88 1.1109 IC C13 C16 *C17 C20 1.5478 104.79 130.71 112.66 1.5387 IC C13 C16 *C17 H17 1.5478 104.79 -111.64 106.17 1.1167 IC C17 C14 *C13 C12 1.5478 100.43 123.51 107.00 1.5418 IC C12 C14 *C13 C18 1.5418 107.00 122.03 110.81 1.5518 IC C14 C13 C18 H18A 1.5275 110.81 -177.29 109.98 1.1094 IC H18A C13 *C18 H18B 1.1094 109.98 -120.23 111.53 1.1079 IC H18A C13 *C18 H18C 1.1094 109.98 118.88 111.60 1.1063 IC C14 C13 C12 C11 1.5275 107.00 56.66 111.18 1.5441 IC C11 C13 *C12 H12A 1.5441 111.18 -120.09 108.92 1.1115 IC H12A C13 *C12 H12B 1.1115 108.92 -118.98 110.96 1.1067 IC C9 C12 *C11 H11A 1.5603 113.67 -122.37 108.57 1.1100 IC H11A C12 *C11 H11B 1.1100 108.57 -115.76 107.19 1.1089 IC C10 C8 *C9 H9 1.5560 112.59 -114.63 104.65 1.1190 IC C9 C5 *C10 C19 1.5560 111.79 -119.90 107.64 1.5524 IC C19 C5 *C10 C1 1.5524 107.64 -119.57 109.25 1.5578 IC C5 C10 C19 H19A 1.5438 107.64 -173.05 110.73 1.1081 IC H19A C10 *C19 H19B 1.1081 110.73 -120.63 110.96 1.1093 IC H19A C10 *C19 H19C 1.1081 110.73 118.61 111.72 1.1085 IC C2 C10 *C1 H1A 1.5371 114.81 -120.93 108.55 1.1130 IC C2 C10 *C1 H1B 1.5371 114.81 122.15 109.09 1.1107 IC C1 C3 *C2 H2A 1.5371 111.22 -120.96 108.79 1.1118 IC H2A C3 *C2 H2B 1.1118 108.79 -117.39 109.29 1.1116 IC C16 C17 C20 C22 1.5662 112.66 48.93 111.40 1.5180 IC C22 C17 *C20 C21 1.5180 111.40 120.24 111.36 1.5450 IC C21 C17 *C20 H20 1.5450 111.36 119.42 109.26 1.1133 IC C17 C20 C21 H21A 1.5387 111.36 -171.73 111.02 1.1117 IC H21A C20 *C21 H21B 1.1117 111.02 120.92 111.09 1.1102 IC H21A C20 *C21 H21C 1.1117 111.02 -118.18 110.39 1.1071 IC C17 C20 C22 C23 1.5387 111.40 -118.47 123.96 1.3455 IC C23 C20 *C22 H22 1.3455 123.96 179.62 116.24 1.1000 IC C20 C22 C23 C24 1.5180 123.96 179.75 126.04 1.5179 IC C24 C22 *C23 H23 1.5179 126.04 179.50 118.88 1.0997 IC C22 C23 C24 C25 1.3455 126.04 -110.01 113.50 1.5322 IC C25 C23 *C24 C28 1.5322 113.50 -125.82 109.81 1.5529 IC C28 C23 *C24 H24 1.5529 109.81 -115.87 109.35 1.1169 IC C23 C24 C25 C26 1.5179 113.50 -56.22 112.16 1.5433 IC C26 C24 *C25 C27 1.5433 112.16 124.15 109.87 1.5414 IC C26 C24 *C25 H25 1.5433 112.16 -118.83 107.75 1.1161 IC C24 C25 C26 H26A 1.5322 112.16 -177.11 109.78 1.1106 IC H26A C25 *C26 H26B 1.1106 109.78 -119.05 110.91 1.1096 IC H26A C25 *C26 H26C 1.1106 109.78 119.65 111.18 1.1090 IC C24 C25 C27 H27A 1.5322 109.87 -64.62 110.65 1.1094 IC H27A C25 *C27 H27B 1.1094 110.65 -119.49 110.05 1.1105 IC H27A C25 *C27 H27C 1.1094 110.65 120.55 110.58 1.1100 IC C23 C24 C28 C29 1.5179 109.81 -65.13 113.73 1.5348 IC C29 C24 *C28 H28A 1.5348 113.73 -120.35 107.89 1.1136 IC H28A C24 *C28 H28B 1.1136 107.89 -116.65 110.07 1.1121 IC C24 C28 C29 H29A 1.5529 113.73 -178.57 110.40 1.1110 IC H29A C28 *C29 H29B 1.1110 110.40 -119.92 110.93 1.1108 IC H29A C28 *C29 H29C 1.1110 110.40 119.92 110.42 1.1109 RESI GSITO 0.000 ! Sitosteryl glucoside GROU ! BGLC ATOM 2C1 CC3162 0.290 ! ATOM 2H1 HCA1 0.090 ! ATOM 2O1 OC301 -0.360 ! ATOM 2C5 CC3163 0.110 ! ATOM 2H5 HCA1 0.090 ! ATOM 2O5 OC3C61 -0.400 ! ATOM C3 CRL1 0.090 ! ATOM H3 HGA1 0.090 ! GROU ! ATOM 2C2 CC3161 0.140 ! ATOM 2H2 HCA1 0.090 ! ATOM 2O2 OC311 -0.650 ! ATOM 2HO2 HCP1 0.420 ! GROU ! ATOM 2C3 CC3161 0.140 ! ATOM 2H3 HCA1 0.090 ! ATOM 2O3 OC311 -0.650 ! ATOM 2HO3 HCP1 0.420 ! GROU ATOM 2C4 CC3161 0.140 ATOM 2H4 HCA1 0.090 ATOM 2O4 OC311 -0.650 ATOM 2HO4 HCP1 0.420 GROU ATOM 2C6 CC321 0.050 ATOM 2H61 HCA2 0.090 ATOM 2H62 HCA2 0.090 ATOM 2O6 OC311 -0.650 ATOM 2HO6 HCP1 0.420 ! GROUP ! ATOM C4 CRL2 -0.18 ! H26B H26C H27C H27B ATOM H4A HGA2 0.09 ! \ / \ / ATOM H4B HGA2 0.09 ! C26 C27 GROUP ! / \ / \ ATOM C5 CEL1 0.00 ! H26A \ H25 / H27A ATOM C6 CEL1 -0.15 ! \ | / ATOM H6 HEL1 0.15 ! \ | / GROUP ! \|/ ATOM C7 CRL2 -0.18 ! C25 ATOM H7A HGA2 0.09 ! | ATOM H7B HGA2 0.09 ! | GROUP ! | ATOM C8 CRL1 -0.09 ! | ATOM H8 HGA1 0.09 ! | H28B H29A GROUP ! | | | ATOM C14 CRL1 -0.09 ! H24--C24-----C28-----C29--H29B ATOM H14 HGA1 0.09 ! | | | GROUP ! | H28A H29C ATOM C15 CRL2 -0.18 ! | ATOM H15A HGA2 0.09 ! H23A--C23--H23B ATOM H15B HGA2 0.09 ! | GROUP ! | ATOM C16 CRL2 -0.18 ! | ATOM H16A HGA2 0.09 ! H22A--C22--H22B ATOM H16B HGA2 0.09 ! | GROUP ! H21A | ATOM C17 CRL1 -0.09 ! | | ATOM H17 HGA1 0.09 ! H21B--C21-----C20--H20 GROUP ! | | ATOM C13 CRL1 0.00 ! H21C | GROUP ! | ATOM C18 CTL3 -0.27 ! H18C | ATOM H18A HAL3 0.09 ! | | H16B ATOM H18B HAL3 0.09 ! H18B--C18 | | ATOM H18C HAL3 0.09 ! / \ C17-----C16--H16A GROUP ! H18A \ |\ | ATOM C12 CRL2 -0.18 ! \ | H17 | ATOM H12A HGA2 0.09 ! H12B \ | | H15B ATOM H12B HGA2 0.09 ! \ \| |/ GROUP ! H12A--C12-----C13 C15--H15A ATOM C11 CRL2 -0.18 ! / \ / ATOM H11A HGA2 0.09 ! H11B / \ / ATOM H11B HGA2 0.09 ! \ / \ / GROUP ! H11A--C11 C14--H14 ATOM C9 CRL1 -0.09 ! \ / ATOM H9 HGA1 0.09 ! H19C \ H8 / GROUP ! | \ \ / ATOM C10 CRL1 0.00 ! H19A-C19-H19B C9------C8 GROUP ! \ / \ \ ATOM C19 CTL3 -0.27 ! H1B \ / H9 \ H7A ATOM H19A HAL3 0.09 ! | \ / \ / ATOM H19B HAL3 0.09 ! H1A--C1------C10 C7 ATOM H19C HAL3 0.09 ! / \ / \ GROUP ! H2A / \ / H7B ATOM C1 CRL2 -0.18 ! \ / \ ------ / ATOM H1A HGA2 0.09 ! C2 C5------C6 ATOM H1B HGA2 0.09 ! / \ / \ GROUP ! H2B \ / H6 ATOM C2 CRL2 -0.18 ! \ / ATOM H2A HGA2 0.09 ! H3--C3------C4--H4A ATOM H2B HGA2 0.09 ! | | GROUP ! | H4B ATOM C20 CTL1 -0.09 ! | ATOM H20 HAL1 0.09 ! BGLC-2O1 GROUP ! ATOM C21 CTL3 -0.27 ! ATOM H21A HAL3 0.09 ! ATOM H21B HAL3 0.09 ! ATOM H21C HAL3 0.09 ! GROUP ! ATOM C22 CTL2 -0.18 ! ATOM H22A HAL2 0.09 ! ATOM H22B HAL2 0.09 ! GROUP ! ATOM C23 CTL2 -0.18 ! ATOM H23A HAL2 0.09 ! ATOM H23B HAL2 0.09 ! GROUP ! ATOM C24 CTL1 -0.09 ! ATOM H24 HAL1 0.09 ! GROUP ! ATOM C25 CTL1 -0.09 ! ATOM H25 HAL1 0.09 ! GROUP ! ATOM C26 CTL3 -0.27 ! ATOM H26A HAL3 0.09 ! ATOM H26B HAL3 0.09 ! ATOM H26C HAL3 0.09 ! GROUP ! ATOM C27 CTL3 -0.27 ! ATOM H27A HAL3 0.09 ! ATOM H27B HAL3 0.09 ! ATOM H27C HAL3 0.09 ! GROUP ! ATOM C28 CTL2 -0.18 ! ATOM H28A HAL2 0.09 ! ATOM H28B HAL2 0.09 ! GROUP ! ATOM C29 CTL3 -0.27 ! ATOM H29A HAL3 0.09 ! ATOM H29B HAL3 0.09 ! ATOM H29C HAL3 0.09 ! ! BOND 2C1 2O1 2C1 2H1 BOND 2C1 2O5 2C1 2C2 BOND 2C2 2H2 2C2 2O2 2O2 2HO2 2C2 2C3 BOND 2C3 2H3 2C3 2O3 2O3 2HO3 2C3 2C4 BOND 2C4 2H4 2C4 2O4 2O4 2HO4 2C4 2C5 BOND 2C5 2H5 2C5 2O5 2C5 2C6 BOND 2C6 2H61 2C6 2H62 2C6 2O6 2O6 2HO6 ! BOND C3 2O1 C3 H3 BOND C3 C2 C2 H2A C2 H2B BOND C2 C1 C1 H1A C1 H1B BOND C3 C4 C4 H4A C4 H4B BOND C4 C5 BOND C5 C10 BOND C10 C1 BOND C10 C19 C19 H19A C19 H19B C19 H19C DOUBLE C5 C6 BOND C6 H6 BOND C6 C7 C7 H7A C7 H7B BOND C7 C8 C8 H8 BOND C8 C9 C9 H9 BOND C9 C10 BOND C8 C14 C14 H14 BOND C14 C13 BOND C13 C12 C12 H12A C12 H12B BOND C12 C11 C11 H11A C11 H11B BOND C11 C9 BOND C13 C18 C18 H18A C18 H18B C18 H18C BOND C14 C15 C15 H15A C15 H15B BOND C15 C16 C16 H16A C16 H16B BOND C16 C17 C17 H17 BOND C17 C13 BOND C17 C20 C20 H20 BOND C20 C21 C21 H21A C21 H21B C21 H21C BOND C20 C22 C22 H22A C22 H22B BOND C22 C23 C23 H23A C23 H23B BOND C23 C24 C24 H24 C24 C28 BOND C24 C25 C25 H25 BOND C25 C26 C26 H26A C26 H26B C26 H26C BOND C25 C27 C27 H27A C27 H27B C27 H27C BOND C28 H28A C28 H28B C28 C29 BOND C29 H29A C29 H29B C29 H29C !IC table by CHARMM ic generate ! I J K L R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL) IC 2O1 2C2 *2C1 2H1 1.4086 106.58 119.78 109.70 1.1127 IC 2O1 2O5 *2C1 2C2 1.4086 111.50 116.31 107.24 1.5145 IC 2O2 2C3 *2C2 2H2 1.4309 111.16 -118.10 108.26 1.1178 IC 2O2 2C1 *2C2 2C3 1.4309 111.83 -123.96 109.91 1.5160 IC 2O3 2C4 *2C3 2H3 1.4264 111.26 117.90 108.28 1.1180 IC 2O3 2C2 *2C3 2C4 1.4264 111.39 124.02 110.24 1.5140 IC 2O4 2C5 *2C4 2H4 1.4206 110.57 -118.28 108.31 1.1169 IC 2O4 2C3 *2C4 2C5 1.4206 111.09 -122.77 110.01 1.5205 IC 2C6 2O5 *2C5 2H5 1.5136 108.21 117.45 109.71 1.1170 IC 2C6 2C4 *2C5 2O5 1.5136 113.45 120.27 108.47 1.4393 IC 2O6 2H62 *2C6 2H61 1.4279 109.33 -117.59 107.84 1.1144 IC 2O6 2C5 *2C6 2H62 1.4279 111.19 -121.35 110.14 1.1132 IC 2O5 2C1 2C2 2C3 1.4337 107.24 59.91 109.91 1.5160 IC 2C1 2C2 2C3 2C4 1.5145 109.91 -55.07 110.24 1.5140 IC 2C2 2C3 2C4 2C5 1.5160 110.24 53.20 110.01 1.5205 IC 2C3 2C4 2C5 2O5 1.5140 110.01 -56.74 108.47 1.4393 IC 2C4 2C5 2O5 2C1 1.5205 108.47 65.03 111.89 1.4337 IC 2C5 2O5 2C1 2C2 1.4393 111.89 -66.32 107.24 1.5145 IC 2C4 2C5 2C6 2O6 1.5205 113.45 -179.58 111.19 1.4279 IC 2C1 2C2 2O2 2HO2 1.5145 111.83 57.17 108.21 0.9664 IC 2C2 2C3 2O3 2HO3 1.5160 111.39 -46.46 106.75 0.9668 IC 2C3 2C4 2O4 2HO4 1.5140 111.09 48.02 106.84 0.9668 IC 2C5 2C6 2O6 2HO6 1.5136 111.19 -61.09 108.59 0.9641 IC 2O5 2C1 2O1 C1 1.4337 111.50 -50.94 135.49 3.7640 IC 2C1 2O1 C1 C2 1.4086 135.49 153.50 21.51 1.5370 IC C1 C2 C3 C4 1.5370 110.69 58.03 109.37 1.5438 IC C4 C2 *C3 2O1 1.5438 109.37 120.84 108.43 1.4242 IC 2O1 C2 *C3 H3 1.4242 108.43 119.65 108.03 1.1150 IC C2 C3 C4 C5 1.5346 109.37 -57.91 111.47 1.5170 IC C5 C3 *C4 H4A 1.5170 111.47 121.54 108.05 1.1109 IC H4A C3 *C4 H4B 1.1109 108.05 115.31 109.17 1.1101 IC C3 C4 C5 C10 1.5438 111.47 54.17 115.36 1.5443 IC C10 C4 *C5 C6 1.5443 115.36 -175.94 121.16 1.3423 IC C4 C5 C6 C7 1.5170 121.16 -179.24 124.02 1.5009 IC C7 C5 *C6 H6 1.5009 124.02 176.94 119.62 1.1000 IC C5 C6 C7 C8 1.3423 124.02 12.78 113.03 1.5521 IC C8 C6 *C7 H7A 1.5521 113.03 121.71 110.54 1.1117 IC H7A C6 *C7 H7B 1.1117 110.54 117.75 108.96 1.1120 IC C6 C7 C8 C14 1.5009 113.03 -163.53 109.73 1.5222 IC C14 C7 *C8 C9 1.5222 109.73 120.73 111.37 1.5329 IC C9 C7 *C8 H8 1.5329 111.37 119.62 107.82 1.1119 IC C7 C8 C14 C13 1.5521 109.73 -179.43 115.72 1.5283 IC C13 C8 *C14 C15 1.5283 115.72 127.34 117.83 1.5374 IC C13 C8 *C14 H14 1.5283 115.72 -116.17 105.54 1.1214 IC C8 C14 C15 C16 1.5222 117.83 -165.39 103.20 1.5349 IC C16 C14 *C15 H15A 1.5349 103.20 117.56 109.64 1.1113 IC H15A C14 *C15 H15B 1.1113 109.64 121.37 112.24 1.1083 IC C14 C15 C16 C17 1.5374 103.20 9.72 107.00 1.5661 IC C17 C15 *C16 H16A 1.5661 107.00 119.65 109.17 1.1107 IC H16A C15 *C16 H16B 1.1107 109.17 120.30 111.32 1.1096 IC C13 C16 *C17 C20 1.5485 104.97 131.98 112.00 1.5386 IC C13 C16 *C17 H17 1.5485 104.97 -111.67 106.39 1.1162 IC C17 C14 *C13 C12 1.5485 100.03 123.06 106.97 1.5441 IC C12 C14 *C13 C18 1.5441 106.97 122.35 110.64 1.5517 IC C14 C13 C18 H18A 1.5283 110.64 61.74 111.64 1.1075 IC H18A C13 *C18 H18B 1.1075 111.64 120.19 110.30 1.1084 IC H18A C13 *C18 H18C 1.1075 111.64 -120.87 111.30 1.1069 IC C14 C13 C12 C11 1.5283 106.97 55.20 111.51 1.5439 IC C11 C13 *C12 H12A 1.5439 111.51 121.23 111.14 1.1070 IC H12A C13 *C12 H12B 1.1070 111.14 118.82 108.77 1.1116 IC C9 C12 *C11 H11A 1.5592 113.50 121.62 107.29 1.1094 IC H11A C12 *C11 H11B 1.1094 107.29 116.00 108.61 1.1099 IC C10 C8 *C9 H9 1.5554 113.11 -114.76 104.73 1.1188 IC C9 C5 *C10 C19 1.5554 111.93 -119.86 107.51 1.5512 IC C19 C5 *C10 C1 1.5512 107.51 -119.45 109.51 1.5588 IC C5 C10 C19 H19A 1.5443 107.51 -173.24 110.71 1.1083 IC H19A C10 *C19 H19B 1.1083 110.71 118.50 111.65 1.1085 IC H19A C10 *C19 H19C 1.1083 110.71 -120.67 110.86 1.1094 IC C2 C10 *C1 H1A 1.5370 114.77 122.47 109.21 1.1105 IC C2 C10 *C1 H1B 1.5370 114.77 -120.63 108.52 1.1131 IC C1 C3 *C2 H2A 1.5370 110.69 121.34 109.33 1.1116 IC H2A C3 *C2 H2B 1.1116 109.33 117.64 109.00 1.1114 IC C16 C17 C20 C22 1.5661 112.00 58.66 111.73 1.5542 IC C22 C17 *C20 C21 1.5542 111.73 122.55 111.07 1.5436 IC C21 C17 *C20 H20 1.5436 111.07 119.26 108.60 1.1144 IC C17 C20 C21 H21A 1.5386 111.07 67.86 110.94 1.1070 IC H21A C20 *C21 H21B 1.1070 110.94 -121.27 110.40 1.1100 IC H21A C20 *C21 H21C 1.1070 110.94 118.68 110.85 1.1086 IC C17 C20 C22 C23 1.5386 111.73 -163.83 114.17 1.5426 IC C23 C20 *C22 H22A 1.5426 114.17 119.51 110.42 1.1113 IC H22A C20 *C22 H22B 1.1113 110.42 117.00 108.07 1.1100 IC C20 C22 C23 C24 1.5542 114.17 -178.59 113.43 1.5532 IC C24 C22 *C23 H23A 1.5532 113.43 121.74 110.70 1.1096 IC H23A C22 *C23 H23B 1.1096 110.70 116.73 106.96 1.1100 IC C22 C23 C24 C25 1.5426 113.43 -156.26 113.80 1.5315 IC C25 C23 *C24 C28 1.5315 113.80 -128.11 110.23 1.5545 IC C28 C23 *C24 H24 1.5545 110.23 -115.05 106.66 1.1168 IC C23 C24 C25 C26 1.5532 113.80 -53.81 111.63 1.5412 IC C26 C24 *C25 C27 1.5412 111.63 124.26 110.09 1.5431 IC C26 C24 *C25 H25 1.5412 111.63 -119.14 108.49 1.1146 IC C24 C25 C26 H26A 1.5315 111.63 -56.68 110.96 1.1089 IC H26A C25 *C26 H26B 1.1089 110.96 121.13 110.95 1.1095 IC H26A C25 *C26 H26C 1.1089 110.96 -119.50 109.85 1.1108 IC C24 C25 C27 H27A 1.5315 110.09 -65.94 111.26 1.1086 IC H27A C25 *C27 H27B 1.1086 111.26 120.86 110.57 1.1102 IC H27A C25 *C27 H27C 1.1086 111.26 -119.47 109.95 1.1105 IC C23 C24 C28 C29 1.5532 110.23 -167.78 114.60 1.5345 IC C29 C24 *C28 H28A 1.5345 114.60 -123.72 109.46 1.1108 IC H28A C24 *C28 H28B 1.1108 109.46 -116.03 108.33 1.1120 IC C24 C28 C29 H29A 1.5545 114.60 172.32 110.15 1.1115 IC H29A C28 *C29 H29B 1.1115 110.15 -119.54 110.35 1.1109 IC H29A C28 *C29 H29C 1.1115 110.15 119.71 111.31 1.1100 RESI GCAMP 0.000 ! Campesteryl glucoside GROU ! BGLC ATOM 2C1 CC3162 0.290 ! ATOM 2H1 HCA1 0.090 ! ATOM 2O1 OC301 -0.360 ! ATOM 2C5 CC3163 0.110 ! ATOM 2H5 HCA1 0.090 ! ATOM 2O5 OC3C61 -0.400 ! ATOM C3 CRL1 0.090 ! ATOM H3 HGA1 0.090 ! GROU ! ATOM 2C2 CC3161 0.140 ! ATOM 2H2 HCA1 0.090 ! ATOM 2O2 OC311 -0.650 ! ATOM 2HO2 HCP1 0.420 ! GROU ! ATOM 2C3 CC3161 0.140 ! ATOM 2H3 HCA1 0.090 ! ATOM 2O3 OC311 -0.650 ! ATOM 2HO3 HCP1 0.420 ! GROU ATOM 2C4 CC3161 0.140 ATOM 2H4 HCA1 0.090 ATOM 2O4 OC311 -0.650 ATOM 2HO4 HCP1 0.420 GROU ATOM 2C6 CC321 0.050 ATOM 2H61 HCA2 0.090 ATOM 2H62 HCA2 0.090 ATOM 2O6 OC311 -0.650 ATOM 2HO6 HCP1 0.420 GROUP ! ATOM C4 CRL2 -0.18 ! H26B H26C H27C H27B ATOM H4A HGA2 0.09 ! \ / \ / ATOM H4B HGA2 0.09 ! C26 C27 GROUP ! / \ / \ ATOM C5 CEL1 0.00 ! H26A \ H25 / H27A ATOM C6 CEL1 -0.15 ! \ | / ATOM H6 HEL1 0.15 ! \ | / GROUP ! \|/ ATOM C7 CRL2 -0.18 ! C25 ATOM H7A HGA2 0.09 ! | ATOM H7B HGA2 0.09 ! | GROUP ! | ATOM C8 CRL1 -0.09 ! | ATOM H8 HGA1 0.09 ! | H28B GROUP ! | | ATOM C14 CRL1 -0.09 ! H24--C24-----C28-----H28C ATOM H14 HGA1 0.09 ! | | GROUP ! | H28A ATOM C15 CRL2 -0.18 ! | ATOM H15A HGA2 0.09 ! H23A--C23--H23B ATOM H15B HGA2 0.09 ! | GROUP ! | ATOM C16 CRL2 -0.18 ! | ATOM H16A HGA2 0.09 ! H22A--C22--H22B ATOM H16B HGA2 0.09 ! | GROUP ! H21A | ATOM C17 CRL1 -0.09 ! | | ATOM H17 HGA1 0.09 ! H21B--C21-----C20--H20 GROUP ! | | ATOM C13 CRL1 0.00 ! H21C | GROUP ! | ATOM C18 CTL3 -0.27 ! H18C | ATOM H18A HAL3 0.09 ! | | H16B ATOM H18B HAL3 0.09 ! H18B--C18 | | ATOM H18C HAL3 0.09 ! / \ C17-----C16--H16A GROUP ! H18A \ |\ | ATOM C12 CRL2 -0.18 ! \ | H17 | ATOM H12A HGA2 0.09 ! H12B \ | | H15B ATOM H12B HGA2 0.09 ! \ \| |/ GROUP ! H12A--C12-----C13 C15--H15A ATOM C11 CRL2 -0.18 ! / \ / ATOM H11A HGA2 0.09 ! H11B / \ / ATOM H11B HGA2 0.09 ! \ / \ / GROUP ! H11A--C11 C14--H14 ATOM C9 CRL1 -0.09 ! \ / ATOM H9 HGA1 0.09 ! H19C \ H8 / GROUP ! | \ \ / ATOM C10 CRL1 0.00 ! H19A-C19-H19B C9------C8 GROUP ! \ / \ \ ATOM C19 CTL3 -0.27 ! H1B \ / H9 \ H7A ATOM H19A HAL3 0.09 ! | \ / \ / ATOM H19B HAL3 0.09 ! H1A--C1------C10 C7 ATOM H19C HAL3 0.09 ! / \ / \ GROUP ! H2A / \ / H7B ATOM C1 CRL2 -0.18 ! \ / \ ------ / ATOM H1A HGA2 0.09 ! C2 C5------C6 ATOM H1B HGA2 0.09 ! / \ / \ GROUP ! H2B \ / H6 ATOM C2 CRL2 -0.18 ! \ / ATOM H2A HGA2 0.09 ! H3--C3------C4--H4A ATOM H2B HGA2 0.09 ! | | GROUP ! | H4B ATOM C20 CTL1 -0.09 ! | ATOM H20 HAL1 0.09 ! BGLC-2O1 GROUP ! ATOM C21 CTL3 -0.27 ! ATOM H21A HAL3 0.09 ! ATOM H21B HAL3 0.09 ! ATOM H21C HAL3 0.09 ! GROUP ! ATOM C22 CTL2 -0.18 ! ATOM H22A HAL2 0.09 ! ATOM H22B HAL2 0.09 ! GROUP ! ATOM C23 CTL2 -0.18 ! ATOM H23A HAL2 0.09 ! ATOM H23B HAL2 0.09 ! GROUP ! ATOM C24 CTL1 -0.09 ! ATOM H24 HAL1 0.09 ! GROUP ! ATOM C25 CTL1 -0.09 ! ATOM H25 HAL1 0.09 ! GROUP ! ATOM C26 CTL3 -0.27 ! ATOM H26A HAL3 0.09 ! ATOM H26B HAL3 0.09 ! ATOM H26C HAL3 0.09 ! GROUP ! ATOM C27 CTL3 -0.27 ! ATOM H27A HAL3 0.09 ! ATOM H27B HAL3 0.09 ! ATOM H27C HAL3 0.09 ! GROUP ! ATOM C28 CTL3 -0.27 ! ATOM H28A HAL3 0.09 ! ATOM H28B HAL3 0.09 ! ATOM H28C HAL3 0.09 ! ! BOND 2C1 2O1 2C1 2H1 BOND 2C1 2O5 2C1 2C2 BOND 2C2 2H2 2C2 2O2 2O2 2HO2 2C2 2C3 BOND 2C3 2H3 2C3 2O3 2O3 2HO3 2C3 2C4 BOND 2C4 2H4 2C4 2O4 2O4 2HO4 2C4 2C5 BOND 2C5 2H5 2C5 2O5 2C5 2C6 BOND 2C6 2H61 2C6 2H62 2C6 2O6 2O6 2HO6 ! BOND C3 2O1 C3 H3 BOND C3 C2 C2 H2A C2 H2B BOND C2 C1 C1 H1A C1 H1B BOND C3 C4 C4 H4A C4 H4B BOND C4 C5 BOND C5 C10 BOND C10 C1 BOND C10 C19 C19 H19A C19 H19B C19 H19C DOUBLE C5 C6 BOND C6 H6 BOND C6 C7 C7 H7A C7 H7B BOND C7 C8 C8 H8 BOND C8 C9 C9 H9 BOND C9 C10 BOND C8 C14 C14 H14 BOND C14 C13 BOND C13 C12 C12 H12A C12 H12B BOND C12 C11 C11 H11A C11 H11B BOND C11 C9 BOND C13 C18 C18 H18A C18 H18B C18 H18C BOND C14 C15 C15 H15A C15 H15B BOND C15 C16 C16 H16A C16 H16B BOND C16 C17 C17 H17 BOND C17 C13 BOND C17 C20 C20 H20 BOND C20 C21 C21 H21A C21 H21B C21 H21C BOND C20 C22 C22 H22A C22 H22B BOND C22 C23 C23 H23A C23 H23B BOND C23 C24 C24 H24 C24 C28 BOND C24 C25 C25 H25 BOND C25 C26 C26 H26A C26 H26B C26 H26C BOND C25 C27 C27 H27A C27 H27B C27 H27C BOND C28 H28A C28 H28B C28 H28C !IC table by CHARMM ic generate ! I J K L R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL) IC 2O1 2C2 *2C1 2H1 1.4081 105.94 119.70 109.70 1.1126 IC 2O1 2O5 *2C1 2C2 1.4081 111.59 115.71 107.43 1.5153 IC 2O2 2C3 *2C2 2H2 1.4311 111.09 -117.96 108.21 1.1180 IC 2O2 2C1 *2C2 2C3 1.4311 111.92 -124.07 110.09 1.5154 IC 2O3 2C4 *2C3 2H3 1.4265 111.26 117.96 108.34 1.1180 IC 2O3 2C2 *2C3 2C4 1.4265 111.37 123.92 110.13 1.5136 IC 2O4 2C5 *2C4 2H4 1.4207 110.62 -118.26 108.28 1.1169 IC 2O4 2C3 *2C4 2C5 1.4207 111.06 -122.85 110.07 1.5215 IC 2C6 2O5 *2C5 2H5 1.5134 108.13 117.49 109.70 1.1170 IC 2C6 2C4 *2C5 2O5 1.5134 113.26 120.21 108.72 1.4397 IC 2O6 2H62 *2C6 2H61 1.4290 109.32 -117.58 107.85 1.1139 IC 2O6 2C5 *2C6 2H62 1.4290 111.28 -121.36 110.08 1.1132 IC 2O5 2C1 2C2 2C3 1.4333 107.43 59.78 110.09 1.5154 IC 2C1 2C2 2C3 2C4 1.5153 110.09 -55.03 110.13 1.5136 IC 2C2 2C3 2C4 2C5 1.5154 110.13 53.14 110.07 1.5215 IC 2C3 2C4 2C5 2O5 1.5136 110.07 -56.65 108.72 1.4397 IC 2C4 2C5 2O5 2C1 1.5215 108.72 64.59 111.89 1.4333 IC 2C5 2O5 2C1 2C2 1.4397 111.89 -65.79 107.43 1.5153 IC 2C4 2C5 2C6 2O6 1.5215 113.26 -179.49 111.28 1.4290 IC 2C1 2C2 2O2 2HO2 1.5153 111.92 58.40 108.23 0.9665 IC 2C2 2C3 2O3 2HO3 1.5154 111.37 -45.84 106.80 0.9671 IC 2C3 2C4 2O4 2HO4 1.5136 111.06 47.66 106.88 0.9667 IC 2C5 2C6 2O6 2HO6 1.5134 111.28 -61.57 108.71 0.9628 IC 2O5 2C1 2O1 C1 1.4333 111.59 -53.54 137.42 3.7630 IC 2C1 2O1 C1 C2 1.4081 137.42 154.47 21.06 1.5364 IC C1 C2 C3 C4 1.5364 111.21 56.01 109.65 1.5453 IC C4 C2 *C3 2O1 1.5453 109.65 120.63 107.90 1.4244 IC 2O1 C2 *C3 H3 1.4244 107.90 119.54 108.27 1.1147 IC C2 C3 C4 C5 1.5352 109.65 -55.22 112.54 1.5177 IC C5 C3 *C4 H4A 1.5177 112.54 121.67 107.81 1.1109 IC H4A C3 *C4 H4B 1.1109 107.81 115.07 108.81 1.1104 IC C3 C4 C5 C10 1.5453 112.54 53.05 115.33 1.5436 IC C10 C4 *C5 C6 1.5436 115.33 -176.36 121.38 1.3429 IC C4 C5 C6 C7 1.5177 121.38 -178.30 123.98 1.5022 IC C7 C5 *C6 H6 1.5022 123.98 176.41 119.63 1.1001 IC C5 C6 C7 C8 1.3429 123.98 12.76 112.90 1.5529 IC C8 C6 *C7 H7A 1.5529 112.90 121.60 110.51 1.1117 IC H7A C6 *C7 H7B 1.1117 110.51 117.85 109.10 1.1119 IC C6 C7 C8 C14 1.5022 112.90 -164.66 109.96 1.5225 IC C14 C7 *C8 C9 1.5225 109.96 121.09 110.99 1.5329 IC C9 C7 *C8 H8 1.5329 110.99 119.49 107.78 1.1119 IC C7 C8 C14 C13 1.5529 109.96 179.79 115.56 1.5288 IC C13 C8 *C14 C15 1.5288 115.56 126.99 117.68 1.5373 IC C13 C8 *C14 H14 1.5288 115.56 -116.28 105.71 1.1211 IC C8 C14 C15 C16 1.5225 117.68 -164.42 103.33 1.5351 IC C16 C14 *C15 H15A 1.5351 103.33 117.45 109.56 1.1115 IC H15A C14 *C15 H15B 1.1115 109.56 121.35 112.27 1.1084 IC C14 C15 C16 C17 1.5373 103.33 9.31 107.09 1.5659 IC C17 C15 *C16 H16A 1.5659 107.09 119.55 108.96 1.1109 IC H16A C15 *C16 H16B 1.1109 108.96 120.21 111.43 1.1093 IC C13 C16 *C17 C20 1.5480 104.85 131.64 112.13 1.5396 IC C13 C16 *C17 H17 1.5480 104.85 -111.79 106.40 1.1160 IC C17 C14 *C13 C12 1.5480 100.31 123.21 106.74 1.5437 IC C12 C14 *C13 C18 1.5437 106.74 122.37 110.70 1.5519 IC C14 C13 C18 H18A 1.5288 110.70 61.58 111.56 1.1077 IC H18A C13 *C18 H18B 1.1077 111.56 120.16 110.24 1.1086 IC H18A C13 *C18 H18C 1.1077 111.56 -120.80 111.44 1.1066 IC C14 C13 C12 C11 1.5288 106.74 56.34 111.32 1.5434 IC C11 C13 *C12 H12A 1.5434 111.32 121.18 111.42 1.1063 IC H12A C13 *C12 H12B 1.1063 111.42 118.88 108.78 1.1116 IC C9 C12 *C11 H11A 1.5594 113.54 121.81 107.21 1.1091 IC H11A C12 *C11 H11B 1.1091 107.21 115.85 108.56 1.1100 IC C10 C8 *C9 H9 1.5551 112.75 -114.70 104.69 1.1190 IC C9 C5 *C10 C19 1.5551 111.95 -119.97 107.70 1.5521 IC C19 C5 *C10 C1 1.5521 107.70 -119.60 109.10 1.5574 IC C5 C10 C19 H19A 1.5436 107.70 -172.87 110.72 1.1082 IC H19A C10 *C19 H19B 1.1082 110.72 118.54 111.72 1.1083 IC H19A C10 *C19 H19C 1.1082 110.72 -120.67 110.92 1.1094 IC C2 C10 *C1 H1A 1.5364 114.67 122.15 109.18 1.1106 IC C2 C10 *C1 H1B 1.5364 114.67 -120.90 108.59 1.1131 IC C1 C3 *C2 H2A 1.5364 111.21 121.57 109.25 1.1116 IC H2A C3 *C2 H2B 1.1116 109.25 117.37 108.87 1.1116 IC C16 C17 C20 C22 1.5659 112.13 55.85 111.76 1.5544 IC C22 C17 *C20 C21 1.5544 111.76 123.13 110.93 1.5438 IC C21 C17 *C20 H20 1.5438 110.93 119.03 108.69 1.1145 IC C17 C20 C21 H21A 1.5396 110.93 67.25 110.85 1.1067 IC H21A C20 *C21 H21B 1.1067 110.85 -121.42 110.50 1.1099 IC H21A C20 *C21 H21C 1.1067 110.85 118.26 110.94 1.1084 IC C17 C20 C22 C23 1.5396 111.76 -169.24 114.25 1.5414 IC C23 C20 *C22 H22A 1.5414 114.25 119.27 109.91 1.1112 IC H22A C20 *C22 H22B 1.1112 109.91 117.52 108.59 1.1107 IC C20 C22 C23 C24 1.5544 114.25 172.63 113.31 1.5490 IC C24 C22 *C23 H23A 1.5490 113.31 121.75 109.89 1.1097 IC H23A C22 *C23 H23B 1.1097 109.89 117.18 107.56 1.1109 IC C22 C23 C24 C25 1.5414 113.31 -167.66 114.95 1.5287 IC C25 C23 *C24 C28 1.5287 114.95 -124.07 111.77 1.5454 IC C28 C23 *C24 H24 1.5454 111.77 -117.26 107.38 1.1166 IC C23 C24 C25 C26 1.5490 114.95 -51.50 112.04 1.5418 IC C26 C24 *C25 C27 1.5418 112.04 123.99 109.40 1.5419 IC C26 C24 *C25 H25 1.5418 112.04 -119.29 108.05 1.1160 IC C24 C25 C26 H26A 1.5287 112.04 -57.05 111.33 1.1092 IC H26A C25 *C26 H26B 1.1092 111.33 121.22 110.82 1.1095 IC H26A C25 *C26 H26C 1.1092 111.33 -119.73 109.79 1.1105 IC C24 C25 C27 H27A 1.5287 109.40 -65.02 110.99 1.1090 IC H27A C25 *C27 H27B 1.1090 110.99 120.78 110.60 1.1105 IC H27A C25 *C27 H27C 1.1090 110.99 -119.50 110.05 1.1102 IC C23 C24 C28 H28C 1.5490 111.77 178.60 110.60 1.1100 IC H28C C24 *C28 H28A 1.1100 110.60 -120.57 110.78 1.1093 IC H28A C24 *C28 H28B 1.1093 110.78 -119.84 110.51 1.1095 RESI PGSTIG 0.000 ! 16:0 palmitoyl stigmasteryl glucoside GROU ! BGLC ATOM 2C1 CC3162 0.290 ! ATOM 2H1 HCA1 0.090 ! ATOM 2O1 OC301 -0.360 ! ATOM 2C5 CC3163 0.110 ! ATOM 2H5 HCA1 0.090 ! ATOM 2O5 OC3C61 -0.400 ! ATOM C3 CRL1 0.090 ! ATOM H3 HGA1 0.090 ! GROU ! ATOM 2C2 CC3161 0.140 ! ATOM 2H2 HCA1 0.090 ! ATOM 2O2 OC311 -0.650 ! ATOM 2HO2 HCP1 0.420 ! GROU ! ATOM 2C3 CC3161 0.140 ! ATOM 2H3 HCA1 0.090 ! ATOM 2O3 OC311 -0.650 ! ATOM 2HO3 HCP1 0.420 ! GROU ATOM 2C4 CC3161 0.140 ! ATOM 2H4 HCA1 0.090 ! ATOM 2O4 OC311 -0.650 ! ATOM 2HO4 HCP1 0.420 ! GROU ATOM 2C6 CC321 0.080 ! ATOM 2H61 HCA2 0.090 ! ATOM 2H62 HCA2 0.090 ! ATOM 2O6 OSL -0.490 ! ATOM 3C1 CL 0.90 ! O1=C1 ATOM 3O1 OBL -0.63 ! | ATOM 3C2 CTL2 -0.22 ! H2A-C2-H2B ATOM 3H2A HAL2 0.09 ! | ATOM 3H2B HAL2 0.09 ! | GROUP ! | ATOM 3C3 CTL2 -0.18 ! H3A-C3-H3B ATOM 3H3A HAL2 0.09 ! | ATOM 3H3B HAL2 0.09 ! | GROUP ! | ATOM 3C4 CTL2 -0.18 ! H4A-C4-H4B ATOM 3H4A HAL2 0.09 ! | ATOM 3H4B HAL2 0.09 ! | GROUP ! | ATOM 3C5 CTL2 -0.18 ! H5A-C5-H5B ATOM 3H5A HAL2 0.09 ! | ATOM 3H5B HAL2 0.09 ! | GROUP ! | ATOM 3C6 CTL2 -0.18 ! H6A-C6-H6B ATOM 3H6A HAL2 0.09 ! | ATOM 3H6B HAL2 0.09 ! | GROUP ! | ATOM 3C7 CTL2 -0.18 ! H7A-C7-H7B ATOM 3H7A HAL2 0.09 ! | ATOM 3H7B HAL2 0.09 ! | GROUP ! | ATOM 3C8 CTL2 -0.18 ! H8A-C8-H8B ATOM 3H8A HAL2 0.09 ! | ATOM 3H8B HAL2 0.09 ! | GROUP ! | ATOM 3C9 CTL2 -0.18 ! H9A-C9-H9B ATOM 3H9A HAL2 0.09 ! | ATOM 3H9B HAL2 0.09 ! | GROUP ! | ATOM 3C10 CTL2 -0.18 ! H10A-C10-H10B ATOM 3H10A HAL2 0.09 ! | ATOM 3H10B HAL2 0.09 ! | GROUP ! | ATOM 3C11 CTL2 -0.18 ! H11A-C11-H11B ATOM 3H11A HAL2 0.09 ! | ATOM 3H11B HAL2 0.09 ! | GROUP ! | ATOM 3C12 CTL2 -0.18 ! H12A-C12-H12B ATOM 3H12A HAL2 0.09 ! | ATOM 3H12B HAL2 0.09 ! | GROUP ! | ATOM 3C13 CTL2 -0.18 ! H13A-C13-H13B ATOM 3H13A HAL2 0.09 ! | ATOM 3H13B HAL2 0.09 ! | GROUP ! | ATOM 3C14 CTL2 -0.18 ! H14A-C14-H14B ATOM 3H14A HAL2 0.09 ! | ATOM 3H14B HAL2 0.09 ! | GROUP ! | ATOM 3C15 CTL2 -0.18 ! H15A-C15-H15B ATOM 3H15A HAL2 0.09 ! | ATOM 3H15B HAL2 0.09 ! | GROUP ! | ATOM 3C16 CTL3 -0.27 ! H16A-C16-H16B ATOM 3H16A HAL3 0.09 ! | ATOM 3H16B HAL3 0.09 ! H16C ATOM 3H16C HAL3 0.09 ! ! GROUP ! ATOM C4 CRL2 -0.18 ! H26B H26C H27C H27B ATOM H4A HGA2 0.09 ! \ / \ / ATOM H4B HGA2 0.09 ! C26 C27 GROUP ! / \ / \ ATOM C5 CEL1 0.00 ! H26A \ H25 / H27A ATOM C6 CEL1 -0.15 ! \ | / ATOM H6 HEL1 0.15 ! \ | / GROUP ! \|/ ATOM C7 CRL2 -0.18 ! C25 ATOM H7A HGA2 0.09 ! | ATOM H7B HGA2 0.09 ! | GROUP ! | ATOM C8 CRL1 -0.09 ! | ATOM H8 HGA1 0.09 ! | H28B H29A GROUP ! | | | ATOM C14 CRL1 -0.09 ! H24--C24-----C28-----C29--H29B ATOM H14 HGA1 0.09 ! | | | GROUP ! | H28A H29C ATOM C15 CRL2 -0.18 ! | ATOM H15A HGA2 0.09 ! C23--H23 ATOM H15B HGA2 0.09 ! || GROUP ! || (trans) ATOM C16 CRL2 -0.18 ! || ATOM H16A HGA2 0.09 ! H22--C22 ATOM H16B HGA2 0.09 ! | GROUP ! H21A | ATOM C17 CRL1 -0.09 ! | | ATOM H17 HGA1 0.09 ! H21B--C21-----C20--H20 GROUP ! | | ATOM C13 CRL1 0.00 ! H21C | GROUP ! | ATOM C18 CTL3 -0.27 ! H18C | ATOM H18A HAL3 0.09 ! | | H16B ATOM H18B HAL3 0.09 ! H18B--C18 | | ATOM H18C HAL3 0.09 ! / \ C17-----C16--H16A GROUP ! H18A \ |\ | ATOM C12 CRL2 -0.18 ! \ | H17 | ATOM H12A HGA2 0.09 ! H12B \ | | H15B ATOM H12B HGA2 0.09 ! \ \| |/ GROUP ! H12A--C12-----C13 C15--H15A ATOM C11 CRL2 -0.18 ! / \ / ATOM H11A HGA2 0.09 ! H11B / \ / ATOM H11B HGA2 0.09 ! \ / \ / GROUP ! H11A--C11 C14--H14 ATOM C9 CRL1 -0.09 ! \ / ATOM H9 HGA1 0.09 ! H19C \ H8 / GROUP ! | \ \ / ATOM C10 CRL1 0.00 ! H19A-C19-H19B C9------C8 GROUP ! \ / \ \ ATOM C19 CTL3 -0.27 ! H1B \ / H9 \ H7A ATOM H19A HAL3 0.09 ! | \ / \ / ATOM H19B HAL3 0.09 ! H1A--C1------C10 C7 ATOM H19C HAL3 0.09 ! / \ / \ GROUP ! H2A / \ / H7B ATOM C1 CRL2 -0.18 ! \ / \ ------ / ATOM H1A HGA2 0.09 ! C2 C5------C6 ATOM H1B HGA2 0.09 ! / \ / \ GROUP ! H2B \ / H6 ATOM C2 CRL2 -0.18 ! \ / ATOM H2A HGA2 0.09 ! H3--C3------C4--H4A ATOM H2B HGA2 0.09 ! | | GROUP ! | H4B ATOM C20 CTL1 -0.09 ! | ATOM H20 HAL1 0.09 ! BGLC--2O1 GROUP ! ATOM C21 CTL3 -0.27 ! ATOM H21A HAL3 0.09 ! ATOM H21B HAL3 0.09 ! ATOM H21C HAL3 0.09 ! GROUP ! ATOM C22 CEL1 -0.15 ! ATOM C23 CEL1 -0.15 ! ATOM H22 HEL1 0.15 ! ATOM H23 HEL1 0.15 ! GROUP ! ATOM C24 CTL1 -0.09 ! ATOM H24 HAL1 0.09 ! GROUP ! ATOM C25 CTL1 -0.09 ! ATOM H25 HAL1 0.09 ! GROUP ! ATOM C26 CTL3 -0.27 ! ATOM H26A HAL3 0.09 ! ATOM H26B HAL3 0.09 ! ATOM H26C HAL3 0.09 ! GROUP ! ATOM C27 CTL3 -0.27 ! ATOM H27A HAL3 0.09 ! ATOM H27B HAL3 0.09 ! ATOM H27C HAL3 0.09 ! GROUP ! ATOM C28 CTL2 -0.18 ! ATOM H28A HAL2 0.09 ! ATOM H28B HAL2 0.09 ! GROUP ! ATOM C29 CTL3 -0.27 ! ATOM H29A HAL3 0.09 ! ATOM H29B HAL3 0.09 ! ATOM H29C HAL3 0.09 ! ! BOND 2C1 2O1 2C1 2H1 BOND 2C1 2O5 2C1 2C2 BOND 2C2 2H2 2C2 2O2 2O2 2HO2 2C2 2C3 BOND 2C3 2H3 2C3 2O3 2O3 2HO3 2C3 2C4 BOND 2C4 2H4 2C4 2O4 2O4 2HO4 2C4 2C5 BOND 2C5 2H5 2C5 2O5 2C5 2C6 BOND 2C6 2H61 2C6 2H62 2C6 2O6 BOND 2O6 3C1 DOUBLE 3C1 3O1 BOND 3C1 3C2 3C2 3H2A 3C2 3H2B BOND 3C2 3C3 3C3 3H3A 3C3 3H3B BOND 3C3 3C4 3C4 3H4A 3C4 3H4B BOND 3C4 3C5 3C5 3H5A 3C5 3H5B BOND 3C5 3C6 3C6 3H6A 3C6 3H6B BOND 3C6 3C7 3C7 3H7A 3C7 3H7B BOND 3C7 3C8 3C8 3H8A 3C8 3H8B BOND 3C8 3C9 3C9 3H9A 3C9 3H9B BOND 3C9 3C10 3C10 3H10A 3C10 3H10B BOND 3C10 3C11 3C11 3H11A 3C11 3H11B BOND 3C11 3C12 3C12 3H12A 3C12 3H12B BOND 3C12 3C13 3C13 3H13A 3C13 3H13B BOND 3C13 3C14 3C14 3H14A 3C14 3H14B BOND 3C14 3C15 3C15 3H15A 3C15 3H15B BOND 3C15 3C16 3C16 3H16A 3C16 3H16B 3C16 3H16C IMPR 3C1 3O1 2O6 3C2 ACCEPTOR 3O1 3C1 ! BOND C3 2O1 C3 H3 BOND C3 C2 C2 H2A C2 H2B BOND C2 C1 C1 H1A C1 H1B BOND C3 C4 C4 H4A C4 H4B BOND C4 C5 BOND C5 C10 BOND C10 C1 BOND C10 C19 C19 H19A C19 H19B C19 H19C DOUBLE C5 C6 BOND C6 H6 BOND C6 C7 C7 H7A C7 H7B BOND C7 C8 C8 H8 BOND C8 C9 C9 H9 BOND C9 C10 BOND C8 C14 C14 H14 BOND C14 C13 BOND C13 C12 C12 H12A C12 H12B BOND C12 C11 C11 H11A C11 H11B BOND C11 C9 BOND C13 C18 C18 H18A C18 H18B C18 H18C BOND C14 C15 C15 H15A C15 H15B BOND C15 C16 C16 H16A C16 H16B BOND C16 C17 C17 H17 BOND C17 C13 BOND C17 C20 C20 H20 BOND C20 C21 C21 H21A C21 H21B C21 H21C BOND C20 C22 C22 H22 DOUBLE C22 C23 BOND C23 H23 BOND C23 C24 C24 H24 C24 C28 BOND C24 C25 C25 H25 BOND C25 C26 C26 H26A C26 H26B C26 H26C BOND C25 C27 C27 H27A C27 H27B C27 H27C BOND C28 H28A C28 H28B C28 C29 BOND C29 H29A C29 H29B C29 H29C ! I J K L R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL) IC 2O1 2C2 *2C1 2H1 1.4070 105.51 119.72 109.69 1.1123 IC 2O1 2O5 *2C1 2C2 1.4070 111.52 115.44 107.92 1.5151 IC 2O2 2C3 *2C2 2H2 1.4317 111.11 -118.00 108.21 1.1179 IC 2O2 2C1 *2C2 2C3 1.4317 111.90 -124.08 110.10 1.5140 IC 2O3 2C4 *2C3 2H3 1.4260 111.34 118.16 108.45 1.1181 IC 2O3 2C2 *2C3 2C4 1.4260 111.45 123.76 109.66 1.5121 IC 2O4 2C5 *2C4 2H4 1.4208 110.69 -118.19 108.39 1.1168 IC 2O4 2C3 *2C4 2C5 1.4208 111.10 -122.93 110.02 1.5221 IC 2C6 2O5 *2C5 2H5 1.5204 109.34 119.13 109.37 1.1149 IC 2C6 2C4 *2C5 2O5 1.5204 112.28 120.94 108.48 1.4381 IC 2O6 2H62 *2C6 2H61 1.4296 107.83 -119.18 106.46 1.1162 IC 2O6 2C5 *2C6 2H62 1.4296 113.19 -119.17 107.79 1.1143 IC 2O5 2C1 2C2 2C3 1.4341 107.92 59.36 110.10 1.5140 IC 2C1 2C2 2C3 2C4 1.5151 110.10 -55.34 109.66 1.5121 IC 2C2 2C3 2C4 2C5 1.5140 109.66 54.35 110.02 1.5221 IC 2C3 2C4 2C5 2O5 1.5121 110.02 -57.76 108.48 1.4381 IC 2C4 2C5 2O5 2C1 1.5221 108.48 64.37 111.84 1.4341 IC 2C5 2O5 2C1 2C2 1.4381 111.84 -65.02 107.92 1.5151 IC 2C4 2C5 2C6 2O6 1.5221 112.28 175.35 113.19 1.4296 IC 2C1 2C2 2O2 2HO2 1.5151 111.90 57.82 108.03 0.9662 IC 2C2 2C3 2O3 2HO3 1.5140 111.45 -45.78 106.67 0.9676 IC 2C3 2C4 2O4 2HO4 1.5121 111.10 44.70 106.77 0.9663 IC 2C5 2C6 2O6 3C1 1.5204 113.19 76.33 115.99 1.3285 IC 2C6 2O6 3C1 3C2 1.4296 115.99 168.17 108.74 1.5289 IC 3C2 2O6 *3C1 3O1 1.5289 108.74 -178.93 125.84 1.2161 IC 2O6 3C1 3C2 3C3 1.3285 108.74 -174.20 112.61 1.5456 IC 3C3 3C1 *3C2 3H2A 1.5456 112.61 -122.93 108.80 1.1082 IC 3H2A 3C1 *3C2 3H2B 1.1082 108.80 -117.08 106.96 1.1108 IC 3C1 3C2 3C3 3C4 1.5289 112.61 162.24 112.17 1.5345 IC 3C4 3C2 *3C3 3H3A 1.5345 112.17 -119.22 109.83 1.1157 IC 3H3A 3C2 *3C3 3H3B 1.1157 109.83 -117.99 109.97 1.1128 IC 3C2 3C3 3C4 3C5 1.5456 112.17 -179.25 112.67 1.5351 IC 3C5 3C3 *3C4 3H4A 1.5351 112.67 -122.27 109.87 1.1125 IC 3H4A 3C3 *3C4 3H4B 1.1125 109.87 -117.43 108.48 1.1139 IC 3C3 3C4 3C5 3C6 1.5345 112.67 169.13 112.61 1.5351 IC 3C6 3C4 *3C5 3H5A 1.5351 112.61 -120.43 109.05 1.1139 IC 3H5A 3C4 *3C5 3H5B 1.1139 109.05 -117.45 109.25 1.1127 IC 3C4 3C5 3C6 3C7 1.5351 112.61 177.74 112.78 1.5350 IC 3C7 3C5 *3C6 3H6A 1.5350 112.78 -121.68 109.50 1.1129 IC 3H6A 3C5 *3C6 3H6B 1.1129 109.50 -117.40 108.70 1.1136 IC 3C5 3C6 3C7 3C8 1.5351 112.78 173.60 112.61 1.5350 IC 3C8 3C6 *3C7 3H7A 1.5350 112.61 -120.95 109.29 1.1132 IC 3H7A 3C6 *3C7 3H7B 1.1132 109.29 -117.44 109.00 1.1129 IC 3C6 3C7 3C8 3C9 1.5350 112.61 175.59 112.78 1.5351 IC 3C9 3C7 *3C8 3H8A 1.5351 112.78 -121.18 109.23 1.1131 IC 3H8A 3C7 *3C8 3H8B 1.1131 109.23 -117.39 108.90 1.1134 IC 3C7 3C8 3C9 3C10 1.5350 112.78 175.58 112.59 1.5350 IC 3C10 3C8 *3C9 3H9A 1.5350 112.59 -121.18 109.34 1.1129 IC 3H9A 3C8 *3C9 3H9B 1.1129 109.34 -117.49 108.89 1.1134 IC 3C8 3C9 3C10 3C11 1.5351 112.59 174.67 112.82 1.5349 IC 3C11 3C9 *3C10 3H10A 1.5349 112.82 -120.94 109.04 1.1130 IC 3H10A 3C9 *3C10 3H10B 1.1130 109.04 -117.37 109.07 1.1132 IC 3C9 3C10 3C11 3C12 1.5350 112.82 178.04 112.62 1.5351 IC 3C12 3C10 *3C11 3H11A 1.5351 112.62 -121.42 109.32 1.1127 IC 3H11A 3C10 *3C11 3H11B 1.1127 109.32 -117.44 108.87 1.1134 IC 3C10 3C11 3C12 3C13 1.5349 112.62 175.31 112.74 1.5351 IC 3C13 3C11 *3C12 3H12A 1.5351 112.74 -121.00 109.01 1.1132 IC 3H12A 3C11 *3C12 3H12B 1.1132 109.01 -117.37 109.08 1.1132 IC 3C11 3C12 3C13 3C14 1.5351 112.74 178.87 112.67 1.5352 IC 3C14 3C12 *3C13 3H13A 1.5352 112.67 -121.43 109.23 1.1131 IC 3H13A 3C12 *3C13 3H13B 1.1131 109.23 -117.44 108.94 1.1133 IC 3C12 3C13 3C14 3C15 1.5351 112.67 177.62 112.73 1.5344 IC 3C15 3C13 *3C14 3H14A 1.5344 112.73 -121.25 109.16 1.1132 IC 3H14A 3C13 *3C14 3H14B 1.1132 109.16 -117.37 109.06 1.1130 IC 3C13 3C14 3C15 3C16 1.5352 112.73 178.91 113.43 1.5311 IC 3C16 3C14 *3C15 3H15A 1.5311 113.43 -121.72 108.80 1.1140 IC 3H15A 3C14 *3C15 3H15B 1.1140 108.80 -116.66 108.67 1.1140 IC 3C14 3C15 3C16 3H16A 1.5344 113.43 -60.59 110.45 1.1112 IC 3H16A 3C15 *3C16 3H16B 1.1112 110.45 119.92 110.52 1.1113 IC 3H16A 3C15 *3C16 3H16C 1.1112 110.45 -120.01 110.58 1.1113 IC 2O5 2C1 2O1 C1 1.4341 111.52 -58.57 137.88 3.7616 IC 2C1 2O1 C1 C2 1.4070 137.88 148.30 20.85 1.5363 IC C1 C2 C3 C4 1.5363 111.64 53.88 109.99 1.5466 IC C4 C2 *C3 2O1 1.5466 109.99 120.13 107.64 1.4231 IC 2O1 C2 *C3 H3 1.4231 107.64 119.62 108.48 1.1152 IC C2 C3 C4 C5 1.5358 109.99 -52.92 113.26 1.5166 IC C5 C3 *C4 H4A 1.5166 113.26 -123.63 108.64 1.1106 IC H4A C3 *C4 H4B 1.1106 108.64 -114.62 107.62 1.1110 IC C3 C4 C5 C10 1.5466 113.26 52.77 115.14 1.5424 IC C10 C4 *C5 C6 1.5424 115.14 -176.92 121.62 1.3440 IC C4 C5 C6 C7 1.5166 121.62 -177.48 123.88 1.5022 IC C7 C5 *C6 H6 1.5022 123.88 175.80 119.57 1.1000 IC C5 C6 C7 C8 1.3440 123.88 13.70 112.62 1.5531 IC C8 C6 *C7 H7A 1.5531 112.62 121.40 110.50 1.1117 IC H7A C6 *C7 H7B 1.1117 110.50 118.00 109.30 1.1119 IC C6 C7 C8 C14 1.5022 112.62 -166.25 110.18 1.5223 IC C14 C7 *C8 C9 1.5223 110.18 121.35 110.81 1.5336 IC C9 C7 *C8 H8 1.5336 110.81 119.30 107.68 1.1120 IC C7 C8 C14 C13 1.5531 110.18 179.36 115.31 1.5278 IC C13 C8 *C14 C15 1.5278 115.31 126.70 117.81 1.5386 IC C13 C8 *C14 H14 1.5278 115.31 -116.32 105.79 1.1209 IC C8 C14 C15 C16 1.5223 117.81 -163.74 103.51 1.5362 IC C16 C14 *C15 H15A 1.5362 103.51 -121.31 112.17 1.1081 IC H15A C14 *C15 H15B 1.1081 112.17 -121.25 109.52 1.1113 IC C14 C15 C16 C17 1.5386 103.51 8.84 106.86 1.5661 IC C17 C15 *C16 H16A 1.5661 106.86 -120.14 111.60 1.1091 IC H16A C15 *C16 H16B 1.1091 111.60 -120.24 109.10 1.1108 IC C13 C16 *C17 C20 1.5463 104.94 130.88 112.39 1.5376 IC C13 C16 *C17 H17 1.5463 104.94 -111.37 106.30 1.1170 IC C17 C14 *C13 C12 1.5463 100.37 123.13 107.01 1.5422 IC C12 C14 *C13 C18 1.5422 107.01 122.37 110.81 1.5519 IC C14 C13 C18 H18A 1.5278 110.81 -177.73 110.07 1.1091 IC H18A C13 *C18 H18B 1.1091 110.07 -120.22 111.55 1.1078 IC H18A C13 *C18 H18C 1.1091 110.07 118.96 111.51 1.1066 IC C14 C13 C12 C11 1.5278 107.01 56.76 111.14 1.5425 IC C11 C13 *C12 H12A 1.5425 111.14 -120.01 108.92 1.1115 IC H12A C13 *C12 H12B 1.1115 108.92 -118.96 111.14 1.1067 IC C9 C12 *C11 H11A 1.5600 113.63 -122.42 108.67 1.1100 IC H11A C12 *C11 H11B 1.1100 108.67 -115.70 106.98 1.1089 IC C10 C8 *C9 H9 1.5544 112.52 -114.71 104.69 1.1189 IC C9 C5 *C10 C19 1.5544 112.13 -120.07 107.95 1.5527 IC C19 C5 *C10 C1 1.5527 107.95 -119.58 108.51 1.5566 IC C5 C10 C19 H19A 1.5424 107.95 -171.93 110.70 1.1082 IC H19A C10 *C19 H19B 1.1082 110.70 -120.71 110.87 1.1093 IC H19A C10 *C19 H19C 1.1082 110.70 118.45 111.89 1.1079 IC C2 C10 *C1 H1A 1.5363 114.50 -121.05 108.71 1.1131 IC C2 C10 *C1 H1B 1.5363 114.50 121.97 109.21 1.1105 IC C1 C3 *C2 H2A 1.5363 111.64 -121.05 108.81 1.1116 IC H2A C3 *C2 H2B 1.1116 108.81 -117.12 109.12 1.1117 IC C16 C17 C20 C22 1.5661 112.39 54.65 110.67 1.5169 IC C22 C17 *C20 C21 1.5169 110.67 119.46 111.85 1.5448 IC C21 C17 *C20 H20 1.5448 111.85 119.83 109.23 1.1139 IC C17 C20 C21 H21A 1.5376 111.85 -171.81 111.01 1.1117 IC H21A C20 *C21 H21B 1.1117 111.01 120.98 111.05 1.1104 IC H21A C20 *C21 H21C 1.1117 111.01 -118.11 110.36 1.1076 IC C17 C20 C22 C23 1.5376 110.67 -119.13 124.91 1.3446 IC C23 C20 *C22 H22 1.3446 124.91 -179.67 115.68 1.1000 IC C20 C22 C23 C24 1.5169 124.91 -179.45 125.15 1.5185 IC C24 C22 *C23 H23 1.5185 125.15 178.91 119.26 1.0998 IC C22 C23 C24 C25 1.3446 125.15 -111.62 113.74 1.5319 IC C25 C23 *C24 C28 1.5319 113.74 -126.60 110.00 1.5529 IC C28 C23 *C24 H24 1.5529 110.00 -115.52 109.15 1.1174 IC C23 C24 C25 C26 1.5185 113.74 -58.25 112.17 1.5428 IC C26 C24 *C25 C27 1.5428 112.17 124.22 109.77 1.5418 IC C26 C24 *C25 H25 1.5428 112.17 -118.79 107.74 1.1162 IC C24 C25 C26 H26A 1.5319 112.17 -177.41 109.77 1.1107 IC H26A C25 *C26 H26B 1.1107 109.77 -119.16 110.94 1.1095 IC H26A C25 *C26 H26C 1.1107 109.77 119.54 111.12 1.1090 IC C24 C25 C27 H27A 1.5319 109.77 -65.62 110.65 1.1097 IC H27A C25 *C27 H27B 1.1097 110.65 -119.54 110.12 1.1104 IC H27A C25 *C27 H27C 1.1097 110.65 120.48 110.56 1.1101 IC C23 C24 C28 C29 1.5185 110.00 -64.69 113.69 1.5352 IC C29 C24 *C28 H28A 1.5352 113.69 -120.28 107.85 1.1136 IC H28A C24 *C28 H28B 1.1136 107.85 -116.73 110.11 1.1119 IC C24 C28 C29 H29A 1.5529 113.69 -176.68 110.44 1.1111 IC H29A C28 *C29 H29B 1.1111 110.44 -119.95 110.88 1.1109 IC H29A C28 *C29 H29C 1.1111 110.44 119.93 110.43 1.1109 RESI PGSITO 0.000 ! 16:0 palmitoyl sitosteryl glucoside GROU ! BGLC ATOM 2C1 CC3162 0.290 ! ATOM 2H1 HCA1 0.090 ! ATOM 2O1 OC301 -0.360 ! ATOM 2C5 CC3163 0.110 ! ATOM 2H5 HCA1 0.090 ! ATOM 2O5 OC3C61 -0.400 ! ATOM C3 CRL1 0.090 ! ATOM H3 HGA1 0.090 ! GROU ! ATOM 2C2 CC3161 0.140 ! ATOM 2H2 HCA1 0.090 ! ATOM 2O2 OC311 -0.650 ! ATOM 2HO2 HCP1 0.420 ! GROU ! ATOM 2C3 CC3161 0.140 ! ATOM 2H3 HCA1 0.090 ! ATOM 2O3 OC311 -0.650 ! ATOM 2HO3 HCP1 0.420 ! GROU ATOM 2C4 CC3161 0.140 ATOM 2H4 HCA1 0.090 ATOM 2O4 OC311 -0.650 ATOM 2HO4 HCP1 0.420 GROU ATOM 2C6 CC321 0.080 ! ATOM 2H61 HCA2 0.090 ! ATOM 2H62 HCA2 0.090 ! ATOM 2O6 OSL -0.490 ! ATOM 3C1 CL 0.90 ! O1=C1 ATOM 3O1 OBL -0.63 ! | ATOM 3C2 CTL2 -0.22 ! H2A-C2-H2B ATOM 3H2A HAL2 0.09 ! | ATOM 3H2B HAL2 0.09 ! | GROUP ! | ATOM 3C3 CTL2 -0.18 ! H3A-C3-H3B ATOM 3H3A HAL2 0.09 ! | ATOM 3H3B HAL2 0.09 ! | GROUP ! | ATOM 3C4 CTL2 -0.18 ! H4A-C4-H4B ATOM 3H4A HAL2 0.09 ! | ATOM 3H4B HAL2 0.09 ! | GROUP ! | ATOM 3C5 CTL2 -0.18 ! H5A-C5-H5B ATOM 3H5A HAL2 0.09 ! | ATOM 3H5B HAL2 0.09 ! | GROUP ! | ATOM 3C6 CTL2 -0.18 ! H6A-C6-H6B ATOM 3H6A HAL2 0.09 ! | ATOM 3H6B HAL2 0.09 ! | GROUP ! | ATOM 3C7 CTL2 -0.18 ! H7A-C7-H7B ATOM 3H7A HAL2 0.09 ! | ATOM 3H7B HAL2 0.09 ! | GROUP ! | ATOM 3C8 CTL2 -0.18 ! H8A-C8-H8B ATOM 3H8A HAL2 0.09 ! | ATOM 3H8B HAL2 0.09 ! | GROUP ! | ATOM 3C9 CTL2 -0.18 ! H9A-C9-H9B ATOM 3H9A HAL2 0.09 ! | ATOM 3H9B HAL2 0.09 ! | GROUP ! | ATOM 3C10 CTL2 -0.18 ! H10A-C10-H10B ATOM 3H10A HAL2 0.09 ! | ATOM 3H10B HAL2 0.09 ! | GROUP ! | ATOM 3C11 CTL2 -0.18 ! H11A-C11-H11B ATOM 3H11A HAL2 0.09 ! | ATOM 3H11B HAL2 0.09 ! | GROUP ! | ATOM 3C12 CTL2 -0.18 ! H12A-C12-H12B ATOM 3H12A HAL2 0.09 ! | ATOM 3H12B HAL2 0.09 ! | GROUP ! | ATOM 3C13 CTL2 -0.18 ! H13A-C13-H13B ATOM 3H13A HAL2 0.09 ! | ATOM 3H13B HAL2 0.09 ! | GROUP ! | ATOM 3C14 CTL2 -0.18 ! H14A-C14-H14B ATOM 3H14A HAL2 0.09 ! | ATOM 3H14B HAL2 0.09 ! | GROUP ! | ATOM 3C15 CTL2 -0.18 ! H15A-C15-H15B ATOM 3H15A HAL2 0.09 ! | ATOM 3H15B HAL2 0.09 ! | GROUP ! | ATOM 3C16 CTL3 -0.27 ! H16A-C16-H16B ATOM 3H16A HAL3 0.09 ! | ATOM 3H16B HAL3 0.09 ! H16C ATOM 3H16C HAL3 0.09 ! ! GROUP ! ATOM C4 CRL2 -0.18 ! H26B H26C H27C H27B ATOM H4A HGA2 0.09 ! \ / \ / ATOM H4B HGA2 0.09 ! C26 C27 GROUP ! / \ / \ ATOM C5 CEL1 0.00 ! H26A \ H25 / H27A ATOM C6 CEL1 -0.15 ! \ | / ATOM H6 HEL1 0.15 ! \ | / GROUP ! \|/ ATOM C7 CRL2 -0.18 ! C25 ATOM H7A HGA2 0.09 ! | ATOM H7B HGA2 0.09 ! | GROUP ! | ATOM C8 CRL1 -0.09 ! | ATOM H8 HGA1 0.09 ! | H28B H29A GROUP ! | | | ATOM C14 CRL1 -0.09 ! H24--C24-----C28-----C29--H29B ATOM H14 HGA1 0.09 ! | | | GROUP ! | H28A H29C ATOM C15 CRL2 -0.18 ! | ATOM H15A HGA2 0.09 ! H23A--C23--H23B ATOM H15B HGA2 0.09 ! | GROUP ! | ATOM C16 CRL2 -0.18 ! | ATOM H16A HGA2 0.09 ! H22A--C22--H22B ATOM H16B HGA2 0.09 ! | GROUP ! H21A | ATOM C17 CRL1 -0.09 ! | | ATOM H17 HGA1 0.09 ! H21B--C21-----C20--H20 GROUP ! | | ATOM C13 CRL1 0.00 ! H21C | GROUP ! | ATOM C18 CTL3 -0.27 ! H18C | ATOM H18A HAL3 0.09 ! | | H16B ATOM H18B HAL3 0.09 ! H18B--C18 | | ATOM H18C HAL3 0.09 ! / \ C17-----C16--H16A GROUP ! H18A \ |\ | ATOM C12 CRL2 -0.18 ! \ | H17 | ATOM H12A HGA2 0.09 ! H12B \ | | H15B ATOM H12B HGA2 0.09 ! \ \| |/ GROUP ! H12A--C12-----C13 C15--H15A ATOM C11 CRL2 -0.18 ! / \ / ATOM H11A HGA2 0.09 ! H11B / \ / ATOM H11B HGA2 0.09 ! \ / \ / GROUP ! H11A--C11 C14--H14 ATOM C9 CRL1 -0.09 ! \ / ATOM H9 HGA1 0.09 ! H19C \ H8 / GROUP ! | \ \ / ATOM C10 CRL1 0.00 ! H19A-C19-H19B C9------C8 GROUP ! \ / \ \ ATOM C19 CTL3 -0.27 ! H1B \ / H9 \ H7A ATOM H19A HAL3 0.09 ! | \ / \ / ATOM H19B HAL3 0.09 ! H1A--C1------C10 C7 ATOM H19C HAL3 0.09 ! / \ / \ GROUP ! H2A / \ / H7B ATOM C1 CRL2 -0.18 ! \ / \ ------ / ATOM H1A HGA2 0.09 ! C2 C5------C6 ATOM H1B HGA2 0.09 ! / \ / \ GROUP ! H2B \ / H6 ATOM C2 CRL2 -0.18 ! \ / ATOM H2A HGA2 0.09 ! H3--C3------C4--H4A ATOM H2B HGA2 0.09 ! | | GROUP ! | H4B ATOM C20 CTL1 -0.09 ! | ATOM H20 HAL1 0.09 ! BGLC-2O1 GROUP ! ATOM C21 CTL3 -0.27 ! ATOM H21A HAL3 0.09 ! ATOM H21B HAL3 0.09 ! ATOM H21C HAL3 0.09 ! GROUP ! ATOM C22 CTL2 -0.18 ! ATOM H22A HAL2 0.09 ! ATOM H22B HAL2 0.09 ! GROUP ! ATOM C23 CTL2 -0.18 ! ATOM H23A HAL2 0.09 ! ATOM H23B HAL2 0.09 ! GROUP ! ATOM C24 CTL1 -0.09 ! ATOM H24 HAL1 0.09 ! GROUP ! ATOM C25 CTL1 -0.09 ! ATOM H25 HAL1 0.09 ! GROUP ! ATOM C26 CTL3 -0.27 ! ATOM H26A HAL3 0.09 ! ATOM H26B HAL3 0.09 ! ATOM H26C HAL3 0.09 ! GROUP ! ATOM C27 CTL3 -0.27 ! ATOM H27A HAL3 0.09 ! ATOM H27B HAL3 0.09 ! ATOM H27C HAL3 0.09 ! GROUP ! ATOM C28 CTL2 -0.18 ! ATOM H28A HAL2 0.09 ! ATOM H28B HAL2 0.09 ! GROUP ! ATOM C29 CTL3 -0.27 ! ATOM H29A HAL3 0.09 ! ATOM H29B HAL3 0.09 ! ATOM H29C HAL3 0.09 ! ! BOND 2C1 2O1 2C1 2H1 BOND 2C1 2O5 2C1 2C2 BOND 2C2 2H2 2C2 2O2 2O2 2HO2 2C2 2C3 BOND 2C3 2H3 2C3 2O3 2O3 2HO3 2C3 2C4 BOND 2C4 2H4 2C4 2O4 2O4 2HO4 2C4 2C5 BOND 2C5 2H5 2C5 2O5 2C5 2C6 BOND 2C6 2H61 2C6 2H62 2C6 2O6 BOND 2O6 3C1 DOUBLE 3C1 3O1 BOND 3C1 3C2 3C2 3H2A 3C2 3H2B BOND 3C2 3C3 3C3 3H3A 3C3 3H3B BOND 3C3 3C4 3C4 3H4A 3C4 3H4B BOND 3C4 3C5 3C5 3H5A 3C5 3H5B BOND 3C5 3C6 3C6 3H6A 3C6 3H6B BOND 3C6 3C7 3C7 3H7A 3C7 3H7B BOND 3C7 3C8 3C8 3H8A 3C8 3H8B BOND 3C8 3C9 3C9 3H9A 3C9 3H9B BOND 3C9 3C10 3C10 3H10A 3C10 3H10B BOND 3C10 3C11 3C11 3H11A 3C11 3H11B BOND 3C11 3C12 3C12 3H12A 3C12 3H12B BOND 3C12 3C13 3C13 3H13A 3C13 3H13B BOND 3C13 3C14 3C14 3H14A 3C14 3H14B BOND 3C14 3C15 3C15 3H15A 3C15 3H15B BOND 3C15 3C16 3C16 3H16A 3C16 3H16B 3C16 3H16C IMPR 3C1 3O1 2O6 3C2 ACCEPTOR 3O1 3C1 ! BOND C3 2O1 C3 H3 BOND C3 C2 C2 H2A C2 H2B BOND C2 C1 C1 H1A C1 H1B BOND C3 C4 C4 H4A C4 H4B BOND C4 C5 BOND C5 C10 BOND C10 C1 BOND C10 C19 C19 H19A C19 H19B C19 H19C DOUBLE C5 C6 BOND C6 H6 BOND C6 C7 C7 H7A C7 H7B BOND C7 C8 C8 H8 BOND C8 C9 C9 H9 BOND C9 C10 BOND C8 C14 C14 H14 BOND C14 C13 BOND C13 C12 C12 H12A C12 H12B BOND C12 C11 C11 H11A C11 H11B BOND C11 C9 BOND C13 C18 C18 H18A C18 H18B C18 H18C BOND C14 C15 C15 H15A C15 H15B BOND C15 C16 C16 H16A C16 H16B BOND C16 C17 C17 H17 BOND C17 C13 BOND C17 C20 C20 H20 BOND C20 C21 C21 H21A C21 H21B C21 H21C BOND C20 C22 C22 H22A C22 H22B BOND C22 C23 C23 H23A C23 H23B BOND C23 C24 C24 H24 C24 C28 BOND C24 C25 C25 H25 BOND C25 C26 C26 H26A C26 H26B C26 H26C BOND C25 C27 C27 H27A C27 H27B C27 H27C BOND C28 H28A C28 H28B C28 C29 BOND C29 H29A C29 H29B C29 H29C !IC table by CHARMM ic generate ! I J K L R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL) IC 2O1 2C2 *2C1 2H1 1.4070 105.81 119.72 109.60 1.1125 IC 2O1 2O5 *2C1 2C2 1.4070 111.47 115.62 107.66 1.5154 IC 2O2 2C3 *2C2 2H2 1.4313 111.09 -117.94 108.24 1.1179 IC 2O2 2C1 *2C2 2C3 1.4313 111.99 -124.11 110.06 1.5144 IC 2O3 2C4 *2C3 2H3 1.4264 111.34 118.09 108.42 1.1181 IC 2O3 2C2 *2C3 2C4 1.4264 111.39 123.80 109.78 1.5125 IC 2O4 2C5 *2C4 2H4 1.4202 110.64 -118.25 108.42 1.1168 IC 2O4 2C3 *2C4 2C5 1.4202 111.14 -122.82 109.91 1.5212 IC 2C6 2O5 *2C5 2H5 1.5197 109.10 118.96 109.44 1.1151 IC 2C6 2C4 *2C5 2O5 1.5197 112.58 120.77 108.37 1.4374 IC 2O6 2H62 *2C6 2H61 1.4297 107.88 -119.65 106.57 1.1164 IC 2O6 2C5 *2C6 2H62 1.4297 112.49 -118.91 107.95 1.1139 IC 2O5 2C1 2C2 2C3 1.4333 107.66 59.42 110.06 1.5144 IC 2C1 2C2 2C3 2C4 1.5154 110.06 -55.28 109.78 1.5125 IC 2C2 2C3 2C4 2C5 1.5144 109.78 54.21 109.91 1.5212 IC 2C3 2C4 2C5 2O5 1.5125 109.91 -57.77 108.37 1.4374 IC 2C4 2C5 2O5 2C1 1.5212 108.37 64.85 111.87 1.4333 IC 2C5 2O5 2C1 2C2 1.4374 111.87 -65.45 107.66 1.5154 IC 2C4 2C5 2C6 2O6 1.5212 112.58 172.99 112.49 1.4297 IC 2C1 2C2 2O2 2HO2 1.5154 111.99 58.58 108.11 0.9659 IC 2C2 2C3 2O3 2HO3 1.5144 111.39 -44.89 106.70 0.9672 IC 2C3 2C4 2O4 2HO4 1.5125 111.14 43.78 106.68 0.9669 IC 2C5 2C6 2O6 3C1 1.5197 112.49 75.08 115.94 1.3273 IC 2C6 2O6 3C1 3C2 1.4297 115.94 174.68 108.93 1.5278 IC 3C2 2O6 *3C1 3O1 1.5278 108.93 -179.43 125.81 1.2167 IC 2O6 3C1 3C2 3C3 1.3273 108.93 -168.58 111.94 1.5442 IC 3C3 3C1 *3C2 3H2A 1.5442 111.94 -122.09 108.47 1.1087 IC 3H2A 3C1 *3C2 3H2B 1.1087 108.47 -117.52 107.61 1.1104 IC 3C1 3C2 3C3 3C4 1.5278 111.94 169.88 112.48 1.5342 IC 3C4 3C2 *3C3 3H3A 1.5342 112.48 -119.79 109.42 1.1156 IC 3H3A 3C2 *3C3 3H3B 1.1156 109.42 -117.68 110.02 1.1133 IC 3C2 3C3 3C4 3C5 1.5442 112.48 -176.10 112.20 1.5344 IC 3C5 3C3 *3C4 3H4A 1.5344 112.20 -122.07 109.86 1.1126 IC 3H4A 3C3 *3C4 3H4B 1.1126 109.86 -117.74 108.79 1.1139 IC 3C3 3C4 3C5 3C6 1.5342 112.20 173.24 113.00 1.5345 IC 3C6 3C4 *3C5 3H5A 1.5345 113.00 -120.45 108.72 1.1139 IC 3H5A 3C4 *3C5 3H5B 1.1139 108.72 -117.24 109.46 1.1127 IC 3C4 3C5 3C6 3C7 1.5344 113.00 -177.05 112.13 1.5345 IC 3C7 3C5 *3C6 3H6A 1.5345 112.13 -121.87 109.57 1.1125 IC 3H6A 3C5 *3C6 3H6B 1.1125 109.57 -117.59 108.80 1.1135 IC 3C5 3C6 3C7 3C8 1.5345 112.13 175.51 113.20 1.5347 IC 3C8 3C6 *3C7 3H7A 1.5347 113.20 -120.76 108.75 1.1140 IC 3H7A 3C6 *3C7 3H7B 1.1140 108.75 -117.23 109.27 1.1131 IC 3C6 3C7 3C8 3C9 1.5345 113.20 -178.12 111.94 1.5346 IC 3C9 3C7 *3C8 3H8A 1.5346 111.94 -121.55 109.49 1.1127 IC 3H8A 3C7 *3C8 3H8B 1.1127 109.49 -117.77 109.01 1.1134 IC 3C7 3C8 3C9 3C10 1.5347 111.94 177.31 113.34 1.5348 IC 3C10 3C8 *3C9 3H9A 1.5348 113.34 -121.08 108.79 1.1137 IC 3H9A 3C8 *3C9 3H9B 1.1137 108.79 -117.08 109.06 1.1131 IC 3C8 3C9 3C10 3C11 1.5346 113.34 -178.87 112.02 1.5349 IC 3C11 3C9 *3C10 3H10A 1.5349 112.02 -121.40 109.40 1.1128 IC 3H10A 3C9 *3C10 3H10B 1.1128 109.40 -117.77 109.14 1.1132 IC 3C9 3C10 3C11 3C12 1.5348 112.02 178.47 113.20 1.5347 IC 3C12 3C10 *3C11 3H11A 1.5347 113.20 -121.18 108.84 1.1134 IC 3H11A 3C10 *3C11 3H11B 1.1134 108.84 -117.12 109.01 1.1132 IC 3C10 3C11 3C12 3C13 1.5349 113.20 -178.92 112.25 1.5352 IC 3C13 3C11 *3C12 3H12A 1.5352 112.25 -121.38 109.25 1.1131 IC 3H12A 3C11 *3C12 3H12B 1.1131 109.25 -117.66 109.08 1.1134 IC 3C11 3C12 3C13 3C14 1.5347 112.25 178.84 112.96 1.5349 IC 3C14 3C12 *3C13 3H13A 1.5349 112.96 -121.19 108.91 1.1134 IC 3H13A 3C12 *3C13 3H13B 1.1134 108.91 -117.25 109.10 1.1132 IC 3C12 3C13 3C14 3C15 1.5352 112.96 -178.81 112.53 1.5344 IC 3C15 3C13 *3C14 3H14A 1.5344 112.53 -121.36 109.23 1.1132 IC 3H14A 3C13 *3C14 3H14B 1.1132 109.23 -117.58 109.09 1.1133 IC 3C13 3C14 3C15 3C16 1.5349 112.53 179.43 113.47 1.5310 IC 3C16 3C14 *3C15 3H15A 1.5310 113.47 -121.62 108.63 1.1142 IC 3H15A 3C14 *3C15 3H15B 1.1142 108.63 -116.64 108.71 1.1141 IC 3C14 3C15 3C16 3H16A 1.5344 113.47 -59.78 110.45 1.1113 IC 3H16A 3C15 *3C16 3H16B 1.1113 110.45 119.91 110.50 1.1112 IC 3H16A 3C15 *3C16 3H16C 1.1113 110.45 -120.03 110.56 1.1113 IC 2O5 2C1 2O1 C1 1.4333 111.47 -56.82 138.18 3.7631 IC 2C1 2O1 C1 C2 1.4070 138.18 150.75 20.82 1.5366 IC C1 C2 C3 C4 1.5366 111.68 53.51 110.11 1.5469 IC C4 C2 *C3 2O1 1.5469 110.11 120.38 107.62 1.4243 IC 2O1 C2 *C3 H3 1.4243 107.62 119.55 108.35 1.1151 IC C2 C3 C4 C5 1.5360 110.11 -52.38 113.44 1.5173 IC C5 C3 *C4 H4A 1.5173 113.44 121.83 107.62 1.1109 IC H4A C3 *C4 H4B 1.1109 107.62 114.64 108.54 1.1105 IC C3 C4 C5 C10 1.5469 113.44 52.48 115.10 1.5423 IC C10 C4 *C5 C6 1.5423 115.10 -177.00 121.69 1.3441 IC C4 C5 C6 C7 1.5173 121.69 -177.24 123.89 1.5031 IC C7 C5 *C6 H6 1.5031 123.89 175.60 119.56 1.1000 IC C5 C6 C7 C8 1.3441 123.89 13.77 112.52 1.5533 IC C8 C6 *C7 H7A 1.5533 112.52 121.29 110.46 1.1117 IC H7A C6 *C7 H7B 1.1117 110.46 118.07 109.40 1.1118 IC C6 C7 C8 C14 1.5031 112.52 -166.81 110.39 1.5235 IC C14 C7 *C8 C9 1.5235 110.39 121.62 110.68 1.5338 IC C9 C7 *C8 H8 1.5338 110.68 119.12 107.55 1.1120 IC C7 C8 C14 C13 1.5533 110.39 179.46 115.24 1.5287 IC C13 C8 *C14 C15 1.5287 115.24 126.54 117.76 1.5379 IC C13 C8 *C14 H14 1.5287 115.24 -116.42 105.87 1.1207 IC C8 C14 C15 C16 1.5235 117.76 -163.46 103.54 1.5363 IC C16 C14 *C15 H15A 1.5363 103.54 117.44 109.48 1.1114 IC H15A C14 *C15 H15B 1.1114 109.48 121.17 112.16 1.1082 IC C14 C15 C16 C17 1.5379 103.54 9.19 107.08 1.5654 IC C17 C15 *C16 H16A 1.5654 107.08 119.52 108.96 1.1109 IC H16A C15 *C16 H16B 1.1109 108.96 120.23 111.51 1.1093 IC C13 C16 *C17 C20 1.5479 104.84 131.32 112.33 1.5406 IC C13 C16 *C17 H17 1.5479 104.84 -111.89 106.37 1.1158 IC C17 C14 *C13 C12 1.5479 100.67 123.24 106.54 1.5435 IC C12 C14 *C13 C18 1.5435 106.54 122.40 110.59 1.5525 IC C14 C13 C18 H18A 1.5287 110.59 61.71 111.51 1.1078 IC H18A C13 *C18 H18B 1.1078 111.51 120.22 110.30 1.1084 IC H18A C13 *C18 H18C 1.1078 111.51 -120.75 111.57 1.1063 IC C14 C13 C12 C11 1.5287 106.54 57.44 111.18 1.5422 IC C11 C13 *C12 H12A 1.5422 111.18 121.09 111.61 1.1059 IC H12A C13 *C12 H12B 1.1059 111.61 118.97 108.79 1.1117 IC C9 C12 *C11 H11A 1.5595 113.64 121.98 106.91 1.1088 IC H11A C12 *C11 H11B 1.1088 106.91 115.64 108.67 1.1101 IC C10 C8 *C9 H9 1.5547 112.47 -114.74 104.68 1.1189 IC C9 C5 *C10 C19 1.5547 112.09 -120.10 108.02 1.5527 IC C19 C5 *C10 C1 1.5527 108.02 -119.50 108.47 1.5564 IC C5 C10 C19 H19A 1.5423 108.02 -171.69 110.68 1.1082 IC H19A C10 *C19 H19B 1.1082 110.68 118.43 111.92 1.1079 IC H19A C10 *C19 H19C 1.1082 110.68 -120.69 110.92 1.1090 IC C2 C10 *C1 H1A 1.5366 114.44 121.86 109.18 1.1106 IC C2 C10 *C1 H1B 1.5366 114.44 -121.13 108.71 1.1131 IC C1 C3 *C2 H2A 1.5366 111.68 121.80 109.08 1.1117 IC H2A C3 *C2 H2B 1.1117 109.08 117.07 108.80 1.1116 IC C16 C17 C20 C22 1.5654 112.33 55.34 112.12 1.5548 IC C22 C17 *C20 C21 1.5548 112.12 123.31 110.74 1.5442 IC C21 C17 *C20 H20 1.5442 110.74 118.89 108.76 1.1146 IC C17 C20 C21 H21A 1.5406 110.74 67.79 110.76 1.1067 IC H21A C20 *C21 H21B 1.1067 110.76 -121.40 110.53 1.1099 IC H21A C20 *C21 H21C 1.1067 110.76 118.14 111.11 1.1080 IC C17 C20 C22 C23 1.5406 112.12 -170.54 113.96 1.5435 IC C23 C20 *C22 H22A 1.5435 113.96 119.39 109.86 1.1113 IC H22A C20 *C22 H22B 1.1113 109.86 117.53 108.32 1.1103 IC C20 C22 C23 C24 1.5548 113.96 171.46 114.28 1.5546 IC C24 C22 *C23 H23A 1.5546 114.28 121.88 109.84 1.1098 IC H23A C22 *C23 H23B 1.1098 109.84 116.68 107.07 1.1102 IC C22 C23 C24 C25 1.5435 114.28 -164.43 113.46 1.5329 IC C25 C23 *C24 C28 1.5329 113.46 -128.19 110.60 1.5543 IC C28 C23 *C24 H24 1.5543 110.60 -115.07 106.74 1.1167 IC C23 C24 C25 C26 1.5546 113.46 -54.75 111.67 1.5414 IC C26 C24 *C25 C27 1.5414 111.67 124.43 110.19 1.5427 IC C26 C24 *C25 H25 1.5414 111.67 -119.16 108.65 1.1145 IC C24 C25 C26 H26A 1.5329 111.67 -56.94 110.89 1.1094 IC H26A C25 *C26 H26B 1.1094 110.89 121.11 110.97 1.1095 IC H26A C25 *C26 H26C 1.1094 110.89 -119.62 109.85 1.1106 IC C24 C25 C27 H27A 1.5329 110.19 -66.78 111.34 1.1085 IC H27A C25 *C27 H27B 1.1085 111.34 121.06 110.46 1.1103 IC H27A C25 *C27 H27C 1.1085 111.34 -119.41 109.85 1.1106 IC C23 C24 C28 C29 1.5546 110.60 -172.53 114.81 1.5350 IC C29 C24 *C28 H28A 1.5350 114.81 -123.73 109.33 1.1111 IC H28A C24 *C28 H28B 1.1111 109.33 -116.20 108.22 1.1121 IC C24 C28 C29 H29A 1.5543 114.81 172.56 110.17 1.1113 IC H29A C28 *C29 H29B 1.1113 110.17 -119.71 110.53 1.1110 IC H29A C28 *C29 H29C 1.1113 110.17 119.51 111.23 1.1100 RESI PGCAMP 0.000 ! 16:0 palmitoyl campesteryl glucoside GROU ! BGLC ATOM 2C1 CC3162 0.290 ! ATOM 2H1 HCA1 0.090 ! ATOM 2O1 OC301 -0.360 ! ATOM 2C5 CC3163 0.110 ! ATOM 2H5 HCA1 0.090 ! ATOM 2O5 OC3C61 -0.400 ! ATOM C3 CRL1 0.090 ! ATOM H3 HGA1 0.090 ! GROU ! ATOM 2C2 CC3161 0.140 ! ATOM 2H2 HCA1 0.090 ! ATOM 2O2 OC311 -0.650 ! ATOM 2HO2 HCP1 0.420 ! GROU ! ATOM 2C3 CC3161 0.140 ! ATOM 2H3 HCA1 0.090 ! ATOM 2O3 OC311 -0.650 ! ATOM 2HO3 HCP1 0.420 ! GROU ATOM 2C4 CC3161 0.140 ATOM 2H4 HCA1 0.090 ATOM 2O4 OC311 -0.650 ATOM 2HO4 HCP1 0.420 GROU ATOM 2C6 CC321 0.080 ! ATOM 2H61 HCA2 0.090 ! ATOM 2H62 HCA2 0.090 ! ATOM 2O6 OSL -0.490 ! ATOM 3C1 CL 0.90 ! O1=C1 ATOM 3O1 OBL -0.63 ! | ATOM 3C2 CTL2 -0.22 ! H2A-C2-H2B ATOM 3H2A HAL2 0.09 ! | ATOM 3H2B HAL2 0.09 ! | GROUP ! | ATOM 3C3 CTL2 -0.18 ! H3A-C3-H3B ATOM 3H3A HAL2 0.09 ! | ATOM 3H3B HAL2 0.09 ! | GROUP ! | ATOM 3C4 CTL2 -0.18 ! H4A-C4-H4B ATOM 3H4A HAL2 0.09 ! | ATOM 3H4B HAL2 0.09 ! | GROUP ! | ATOM 3C5 CTL2 -0.18 ! H5A-C5-H5B ATOM 3H5A HAL2 0.09 ! | ATOM 3H5B HAL2 0.09 ! | GROUP ! | ATOM 3C6 CTL2 -0.18 ! H6A-C6-H6B ATOM 3H6A HAL2 0.09 ! | ATOM 3H6B HAL2 0.09 ! | GROUP ! | ATOM 3C7 CTL2 -0.18 ! H7A-C7-H7B ATOM 3H7A HAL2 0.09 ! | ATOM 3H7B HAL2 0.09 ! | GROUP ! | ATOM 3C8 CTL2 -0.18 ! H8A-C8-H8B ATOM 3H8A HAL2 0.09 ! | ATOM 3H8B HAL2 0.09 ! | GROUP ! | ATOM 3C9 CTL2 -0.18 ! H9A-C9-H9B ATOM 3H9A HAL2 0.09 ! | ATOM 3H9B HAL2 0.09 ! | GROUP ! | ATOM 3C10 CTL2 -0.18 ! H10A-C10-H10B ATOM 3H10A HAL2 0.09 ! | ATOM 3H10B HAL2 0.09 ! | GROUP ! | ATOM 3C11 CTL2 -0.18 ! H11A-C11-H11B ATOM 3H11A HAL2 0.09 ! | ATOM 3H11B HAL2 0.09 ! | GROUP ! | ATOM 3C12 CTL2 -0.18 ! H12A-C12-H12B ATOM 3H12A HAL2 0.09 ! | ATOM 3H12B HAL2 0.09 ! | GROUP ! | ATOM 3C13 CTL2 -0.18 ! H13A-C13-H13B ATOM 3H13A HAL2 0.09 ! | ATOM 3H13B HAL2 0.09 ! | GROUP ! | ATOM 3C14 CTL2 -0.18 ! H14A-C14-H14B ATOM 3H14A HAL2 0.09 ! | ATOM 3H14B HAL2 0.09 ! | GROUP ! | ATOM 3C15 CTL2 -0.18 ! H15A-C15-H15B ATOM 3H15A HAL2 0.09 ! | ATOM 3H15B HAL2 0.09 ! | GROUP ! | ATOM 3C16 CTL3 -0.27 ! H16A-C16-H16B ATOM 3H16A HAL3 0.09 ! | ATOM 3H16B HAL3 0.09 ! H16C ATOM 3H16C HAL3 0.09 ! ! GROUP ! ATOM C4 CRL2 -0.18 ! H26B H26C H27C H27B ATOM H4A HGA2 0.09 ! \ / \ / ATOM H4B HGA2 0.09 ! C26 C27 GROUP ! / \ / \ ATOM C5 CEL1 0.00 ! H26A \ H25 / H27A ATOM C6 CEL1 -0.15 ! \ | / ATOM H6 HEL1 0.15 ! \ | / GROUP ! \|/ ATOM C7 CRL2 -0.18 ! C25 ATOM H7A HGA2 0.09 ! | ATOM H7B HGA2 0.09 ! | GROUP ! | ATOM C8 CRL1 -0.09 ! | ATOM H8 HGA1 0.09 ! | H28B GROUP ! | | ATOM C14 CRL1 -0.09 ! H24--C24-----C28-----H28C ATOM H14 HGA1 0.09 ! | | GROUP ! | H28A ATOM C15 CRL2 -0.18 ! | ATOM H15A HGA2 0.09 ! H23A--C23--H23B ATOM H15B HGA2 0.09 ! | GROUP ! | ATOM C16 CRL2 -0.18 ! | ATOM H16A HGA2 0.09 ! H22A--C22--H22B ATOM H16B HGA2 0.09 ! | GROUP ! H21A | ATOM C17 CRL1 -0.09 ! | | ATOM H17 HGA1 0.09 ! H21B--C21-----C20--H20 GROUP ! | | ATOM C13 CRL1 0.00 ! H21C | GROUP ! | ATOM C18 CTL3 -0.27 ! H18C | ATOM H18A HAL3 0.09 ! | | H16B ATOM H18B HAL3 0.09 ! H18B--C18 | | ATOM H18C HAL3 0.09 ! / \ C17-----C16--H16A GROUP ! H18A \ |\ | ATOM C12 CRL2 -0.18 ! \ | H17 | ATOM H12A HGA2 0.09 ! H12B \ | | H15B ATOM H12B HGA2 0.09 ! \ \| |/ GROUP ! H12A--C12-----C13 C15--H15A ATOM C11 CRL2 -0.18 ! / \ / ATOM H11A HGA2 0.09 ! H11B / \ / ATOM H11B HGA2 0.09 ! \ / \ / GROUP ! H11A--C11 C14--H14 ATOM C9 CRL1 -0.09 ! \ / ATOM H9 HGA1 0.09 ! H19C \ H8 / GROUP ! | \ \ / ATOM C10 CRL1 0.00 ! H19A-C19-H19B C9------C8 GROUP ! \ / \ \ ATOM C19 CTL3 -0.27 ! H1B \ / H9 \ H7A ATOM H19A HAL3 0.09 ! | \ / \ / ATOM H19B HAL3 0.09 ! H1A--C1------C10 C7 ATOM H19C HAL3 0.09 ! / \ / \ GROUP ! H2A / \ / H7B ATOM C1 CRL2 -0.18 ! \ / \ ------ / ATOM H1A HGA2 0.09 ! C2 C5------C6 ATOM H1B HGA2 0.09 ! / \ / \ GROUP ! H2B \ / H6 ATOM C2 CRL2 -0.18 ! \ / ATOM H2A HGA2 0.09 ! H3--C3------C4--H4A ATOM H2B HGA2 0.09 ! | | GROUP ! | H4B ATOM C20 CTL1 -0.09 ! | ATOM H20 HAL1 0.09 ! BGLC-2O1 GROUP ! ATOM C21 CTL3 -0.27 ! ATOM H21A HAL3 0.09 ! ATOM H21B HAL3 0.09 ! ATOM H21C HAL3 0.09 ! GROUP ! ATOM C22 CTL2 -0.18 ! ATOM H22A HAL2 0.09 ! ATOM H22B HAL2 0.09 ! GROUP ! ATOM C23 CTL2 -0.18 ! ATOM H23A HAL2 0.09 ! ATOM H23B HAL2 0.09 ! GROUP ! ATOM C24 CTL1 -0.09 ! ATOM H24 HAL1 0.09 ! GROUP ! ATOM C25 CTL1 -0.09 ! ATOM H25 HAL1 0.09 ! GROUP ! ATOM C26 CTL3 -0.27 ! ATOM H26A HAL3 0.09 ! ATOM H26B HAL3 0.09 ! ATOM H26C HAL3 0.09 ! GROUP ! ATOM C27 CTL3 -0.27 ! ATOM H27A HAL3 0.09 ! ATOM H27B HAL3 0.09 ! ATOM H27C HAL3 0.09 ! GROUP ! ATOM C28 CTL3 -0.27 ! ATOM H28A HAL3 0.09 ! ATOM H28B HAL3 0.09 ! ATOM H28C HAL3 0.09 ! ! BOND 2C1 2O1 2C1 2H1 BOND 2C1 2O5 2C1 2C2 BOND 2C2 2H2 2C2 2O2 2O2 2HO2 2C2 2C3 BOND 2C3 2H3 2C3 2O3 2O3 2HO3 2C3 2C4 BOND 2C4 2H4 2C4 2O4 2O4 2HO4 2C4 2C5 BOND 2C5 2H5 2C5 2O5 2C5 2C6 BOND 2C6 2H61 2C6 2H62 2C6 2O6 BOND 2O6 3C1 DOUBLE 3C1 3O1 BOND 3C1 3C2 3C2 3H2A 3C2 3H2B BOND 3C2 3C3 3C3 3H3A 3C3 3H3B BOND 3C3 3C4 3C4 3H4A 3C4 3H4B BOND 3C4 3C5 3C5 3H5A 3C5 3H5B BOND 3C5 3C6 3C6 3H6A 3C6 3H6B BOND 3C6 3C7 3C7 3H7A 3C7 3H7B BOND 3C7 3C8 3C8 3H8A 3C8 3H8B BOND 3C8 3C9 3C9 3H9A 3C9 3H9B BOND 3C9 3C10 3C10 3H10A 3C10 3H10B BOND 3C10 3C11 3C11 3H11A 3C11 3H11B BOND 3C11 3C12 3C12 3H12A 3C12 3H12B BOND 3C12 3C13 3C13 3H13A 3C13 3H13B BOND 3C13 3C14 3C14 3H14A 3C14 3H14B BOND 3C14 3C15 3C15 3H15A 3C15 3H15B BOND 3C15 3C16 3C16 3H16A 3C16 3H16B 3C16 3H16C IMPR 3C1 3O1 2O6 3C2 ACCEPTOR 3O1 3C1 ! BOND C3 2O1 C3 H3 BOND C3 C2 C2 H2A C2 H2B BOND C2 C1 C1 H1A C1 H1B BOND C3 C4 C4 H4A C4 H4B BOND C4 C5 BOND C5 C10 BOND C10 C1 BOND C10 C19 C19 H19A C19 H19B C19 H19C DOUBLE C5 C6 BOND C6 H6 BOND C6 C7 C7 H7A C7 H7B BOND C7 C8 C8 H8 BOND C8 C9 C9 H9 BOND C9 C10 BOND C8 C14 C14 H14 BOND C14 C13 BOND C13 C12 C12 H12A C12 H12B BOND C12 C11 C11 H11A C11 H11B BOND C11 C9 BOND C13 C18 C18 H18A C18 H18B C18 H18C BOND C14 C15 C15 H15A C15 H15B BOND C15 C16 C16 H16A C16 H16B BOND C16 C17 C17 H17 BOND C17 C13 BOND C17 C20 C20 H20 BOND C20 C21 C21 H21A C21 H21B C21 H21C BOND C20 C22 C22 H22A C22 H22B BOND C22 C23 C23 H23A C23 H23B BOND C23 C24 C24 H24 C24 C28 BOND C24 C25 C25 H25 BOND C25 C26 C26 H26A C26 H26B C26 H26C BOND C25 C27 C27 H27A C27 H27B C27 H27C BOND C28 H28A C28 H28B C28 H28C !IC table by CHARMM ic generate ! I J K L R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL) IC 2O1 2C2 *2C1 2H1 1.4081 105.94 119.70 109.70 1.1126 IC 2O1 2O5 *2C1 2C2 1.4081 111.59 115.71 107.43 1.5153 IC 2O2 2C3 *2C2 2H2 1.4311 111.09 -117.96 108.21 1.1180 IC 2O2 2C1 *2C2 2C3 1.4311 111.92 -124.07 110.09 1.5154 IC 2O3 2C4 *2C3 2H3 1.4265 111.26 117.96 108.34 1.1180 IC 2O3 2C2 *2C3 2C4 1.4265 111.37 123.92 110.13 1.5136 IC 2O4 2C5 *2C4 2H4 1.4207 110.62 -118.26 108.28 1.1169 IC 2O4 2C3 *2C4 2C5 1.4207 111.06 -122.85 110.07 1.5215 IC 2C6 2O5 *2C5 2H5 1.5134 108.13 117.49 109.70 1.1170 IC 2C6 2C4 *2C5 2O5 1.5134 113.26 120.21 108.72 1.4397 IC 2O6 2H62 *2C6 2H61 1.4290 109.32 -117.58 107.85 1.1139 IC 2O6 2C5 *2C6 2H62 1.4290 111.28 -121.36 110.08 1.1132 IC 2O5 2C1 2C2 2C3 1.4333 107.43 59.78 110.09 1.5154 IC 2C1 2C2 2C3 2C4 1.5153 110.09 -55.03 110.13 1.5136 IC 2C2 2C3 2C4 2C5 1.5154 110.13 53.14 110.07 1.5215 IC 2C3 2C4 2C5 2O5 1.5136 110.07 -56.65 108.72 1.4397 IC 2C4 2C5 2O5 2C1 1.5215 108.72 64.59 111.89 1.4333 IC 2C5 2O5 2C1 2C2 1.4397 111.89 -65.79 107.43 1.5153 IC 2C4 2C5 2C6 2O6 1.5215 113.26 -179.49 111.28 1.4290 IC 2C1 2C2 2O2 2HO2 1.5153 111.92 58.40 108.23 0.9665 IC 2C2 2C3 2O3 2HO3 1.5154 111.37 -45.84 106.80 0.9671 IC 2C3 2C4 2O4 2HO4 1.5136 111.06 47.66 106.88 0.9667 IC 2C5 2C6 2O6 3C1 1.5204 113.19 76.33 115.99 1.3285 IC 2C6 2O6 3C1 3C2 1.4296 115.99 168.17 108.74 1.5289 IC 3C2 2O6 *3C1 3O1 1.5289 108.74 -178.93 125.84 1.2161 IC 2O6 3C1 3C2 3C3 1.3285 108.74 -174.20 112.61 1.5456 IC 3C3 3C1 *3C2 3H2A 1.5456 112.61 -122.93 108.80 1.1082 IC 3H2A 3C1 *3C2 3H2B 1.1082 108.80 -117.08 106.96 1.1108 IC 3C1 3C2 3C3 3C4 1.5289 112.61 162.24 112.17 1.5345 IC 3C4 3C2 *3C3 3H3A 1.5345 112.17 -119.22 109.83 1.1157 IC 3H3A 3C2 *3C3 3H3B 1.1157 109.83 -117.99 109.97 1.1128 IC 3C2 3C3 3C4 3C5 1.5456 112.17 -179.25 112.67 1.5351 IC 3C5 3C3 *3C4 3H4A 1.5351 112.67 -122.27 109.87 1.1125 IC 3H4A 3C3 *3C4 3H4B 1.1125 109.87 -117.43 108.48 1.1139 IC 3C3 3C4 3C5 3C6 1.5345 112.67 169.13 112.61 1.5351 IC 3C6 3C4 *3C5 3H5A 1.5351 112.61 -120.43 109.05 1.1139 IC 3H5A 3C4 *3C5 3H5B 1.1139 109.05 -117.45 109.25 1.1127 IC 3C4 3C5 3C6 3C7 1.5351 112.61 177.74 112.78 1.5350 IC 3C7 3C5 *3C6 3H6A 1.5350 112.78 -121.68 109.50 1.1129 IC 3H6A 3C5 *3C6 3H6B 1.1129 109.50 -117.40 108.70 1.1136 IC 3C5 3C6 3C7 3C8 1.5351 112.78 173.60 112.61 1.5350 IC 3C8 3C6 *3C7 3H7A 1.5350 112.61 -120.95 109.29 1.1132 IC 3H7A 3C6 *3C7 3H7B 1.1132 109.29 -117.44 109.00 1.1129 IC 3C6 3C7 3C8 3C9 1.5350 112.61 175.59 112.78 1.5351 IC 3C9 3C7 *3C8 3H8A 1.5351 112.78 -121.18 109.23 1.1131 IC 3H8A 3C7 *3C8 3H8B 1.1131 109.23 -117.39 108.90 1.1134 IC 3C7 3C8 3C9 3C10 1.5350 112.78 175.58 112.59 1.5350 IC 3C10 3C8 *3C9 3H9A 1.5350 112.59 -121.18 109.34 1.1129 IC 3H9A 3C8 *3C9 3H9B 1.1129 109.34 -117.49 108.89 1.1134 IC 3C8 3C9 3C10 3C11 1.5351 112.59 174.67 112.82 1.5349 IC 3C11 3C9 *3C10 3H10A 1.5349 112.82 -120.94 109.04 1.1130 IC 3H10A 3C9 *3C10 3H10B 1.1130 109.04 -117.37 109.07 1.1132 IC 3C9 3C10 3C11 3C12 1.5350 112.82 178.04 112.62 1.5351 IC 3C12 3C10 *3C11 3H11A 1.5351 112.62 -121.42 109.32 1.1127 IC 3H11A 3C10 *3C11 3H11B 1.1127 109.32 -117.44 108.87 1.1134 IC 3C10 3C11 3C12 3C13 1.5349 112.62 175.31 112.74 1.5351 IC 3C13 3C11 *3C12 3H12A 1.5351 112.74 -121.00 109.01 1.1132 IC 3H12A 3C11 *3C12 3H12B 1.1132 109.01 -117.37 109.08 1.1132 IC 3C11 3C12 3C13 3C14 1.5351 112.74 178.87 112.67 1.5352 IC 3C14 3C12 *3C13 3H13A 1.5352 112.67 -121.43 109.23 1.1131 IC 3H13A 3C12 *3C13 3H13B 1.1131 109.23 -117.44 108.94 1.1133 IC 3C12 3C13 3C14 3C15 1.5351 112.67 177.62 112.73 1.5344 IC 3C15 3C13 *3C14 3H14A 1.5344 112.73 -121.25 109.16 1.1132 IC 3H14A 3C13 *3C14 3H14B 1.1132 109.16 -117.37 109.06 1.1130 IC 3C13 3C14 3C15 3C16 1.5352 112.73 178.91 113.43 1.5311 IC 3C16 3C14 *3C15 3H15A 1.5311 113.43 -121.72 108.80 1.1140 IC 3H15A 3C14 *3C15 3H15B 1.1140 108.80 -116.66 108.67 1.1140 IC 3C14 3C15 3C16 3H16A 1.5344 113.43 -60.59 110.45 1.1112 IC 3H16A 3C15 *3C16 3H16B 1.1112 110.45 119.92 110.52 1.1113 IC 3H16A 3C15 *3C16 3H16C 1.1112 110.45 -120.01 110.58 1.1113 IC 2O5 2C1 2O1 C1 1.4341 111.52 -58.57 137.88 3.7616 IC 2C1 2O1 C1 C2 1.4070 137.88 148.30 20.85 1.5363 IC C1 C2 C3 C4 1.5364 111.21 56.01 109.65 1.5453 IC C4 C2 *C3 2O1 1.5453 109.65 120.63 107.90 1.4244 IC 2O1 C2 *C3 H3 1.4244 107.90 119.54 108.27 1.1147 IC C2 C3 C4 C5 1.5352 109.65 -55.22 112.54 1.5177 IC C5 C3 *C4 H4A 1.5177 112.54 121.67 107.81 1.1109 IC H4A C3 *C4 H4B 1.1109 107.81 115.07 108.81 1.1104 IC C3 C4 C5 C10 1.5453 112.54 53.05 115.33 1.5436 IC C10 C4 *C5 C6 1.5436 115.33 -176.36 121.38 1.3429 IC C4 C5 C6 C7 1.5177 121.38 -178.30 123.98 1.5022 IC C7 C5 *C6 H6 1.5022 123.98 176.41 119.63 1.1001 IC C5 C6 C7 C8 1.3429 123.98 12.76 112.90 1.5529 IC C8 C6 *C7 H7A 1.5529 112.90 121.60 110.51 1.1117 IC H7A C6 *C7 H7B 1.1117 110.51 117.85 109.10 1.1119 IC C6 C7 C8 C14 1.5022 112.90 -164.66 109.96 1.5225 IC C14 C7 *C8 C9 1.5225 109.96 121.09 110.99 1.5329 IC C9 C7 *C8 H8 1.5329 110.99 119.49 107.78 1.1119 IC C7 C8 C14 C13 1.5529 109.96 179.79 115.56 1.5288 IC C13 C8 *C14 C15 1.5288 115.56 126.99 117.68 1.5373 IC C13 C8 *C14 H14 1.5288 115.56 -116.28 105.71 1.1211 IC C8 C14 C15 C16 1.5225 117.68 -164.42 103.33 1.5351 IC C16 C14 *C15 H15A 1.5351 103.33 117.45 109.56 1.1115 IC H15A C14 *C15 H15B 1.1115 109.56 121.35 112.27 1.1084 IC C14 C15 C16 C17 1.5373 103.33 9.31 107.09 1.5659 IC C17 C15 *C16 H16A 1.5659 107.09 119.55 108.96 1.1109 IC H16A C15 *C16 H16B 1.1109 108.96 120.21 111.43 1.1093 IC C13 C16 *C17 C20 1.5480 104.85 131.64 112.13 1.5396 IC C13 C16 *C17 H17 1.5480 104.85 -111.79 106.40 1.1160 IC C17 C14 *C13 C12 1.5480 100.31 123.21 106.74 1.5437 IC C12 C14 *C13 C18 1.5437 106.74 122.37 110.70 1.5519 IC C14 C13 C18 H18A 1.5288 110.70 61.58 111.56 1.1077 IC H18A C13 *C18 H18B 1.1077 111.56 120.16 110.24 1.1086 IC H18A C13 *C18 H18C 1.1077 111.56 -120.80 111.44 1.1066 IC C14 C13 C12 C11 1.5288 106.74 56.34 111.32 1.5434 IC C11 C13 *C12 H12A 1.5434 111.32 121.18 111.42 1.1063 IC H12A C13 *C12 H12B 1.1063 111.42 118.88 108.78 1.1116 IC C9 C12 *C11 H11A 1.5594 113.54 121.81 107.21 1.1091 IC H11A C12 *C11 H11B 1.1091 107.21 115.85 108.56 1.1100 IC C10 C8 *C9 H9 1.5551 112.75 -114.70 104.69 1.1190 IC C9 C5 *C10 C19 1.5551 111.95 -119.97 107.70 1.5521 IC C19 C5 *C10 C1 1.5521 107.70 -119.60 109.10 1.5574 IC C5 C10 C19 H19A 1.5436 107.70 -172.87 110.72 1.1082 IC H19A C10 *C19 H19B 1.1082 110.72 118.54 111.72 1.1083 IC H19A C10 *C19 H19C 1.1082 110.72 -120.67 110.92 1.1094 IC C2 C10 *C1 H1A 1.5364 114.67 122.15 109.18 1.1106 IC C2 C10 *C1 H1B 1.5364 114.67 -120.90 108.59 1.1131 IC C1 C3 *C2 H2A 1.5364 111.21 121.57 109.25 1.1116 IC H2A C3 *C2 H2B 1.1116 109.25 117.37 108.87 1.1116 IC C16 C17 C20 C22 1.5659 112.13 55.85 111.76 1.5544 IC C22 C17 *C20 C21 1.5544 111.76 123.13 110.93 1.5438 IC C21 C17 *C20 H20 1.5438 110.93 119.03 108.69 1.1145 IC C17 C20 C21 H21A 1.5396 110.93 67.25 110.85 1.1067 IC H21A C20 *C21 H21B 1.1067 110.85 -121.42 110.50 1.1099 IC H21A C20 *C21 H21C 1.1067 110.85 118.26 110.94 1.1084 IC C17 C20 C22 C23 1.5396 111.76 -169.24 114.25 1.5414 IC C23 C20 *C22 H22A 1.5414 114.25 119.27 109.91 1.1112 IC H22A C20 *C22 H22B 1.1112 109.91 117.52 108.59 1.1107 IC C20 C22 C23 C24 1.5544 114.25 172.63 113.31 1.5490 IC C24 C22 *C23 H23A 1.5490 113.31 121.75 109.89 1.1097 IC H23A C22 *C23 H23B 1.1097 109.89 117.18 107.56 1.1109 IC C22 C23 C24 C25 1.5414 113.31 -167.66 114.95 1.5287 IC C25 C23 *C24 C28 1.5287 114.95 -124.07 111.77 1.5454 IC C28 C23 *C24 H24 1.5454 111.77 -117.26 107.38 1.1166 IC C23 C24 C25 C26 1.5490 114.95 -51.50 112.04 1.5418 IC C26 C24 *C25 C27 1.5418 112.04 123.99 109.40 1.5419 IC C26 C24 *C25 H25 1.5418 112.04 -119.29 108.05 1.1160 IC C24 C25 C26 H26A 1.5287 112.04 -57.05 111.33 1.1092 IC H26A C25 *C26 H26B 1.1092 111.33 121.22 110.82 1.1095 IC H26A C25 *C26 H26C 1.1092 111.33 -119.73 109.79 1.1105 IC C24 C25 C27 H27A 1.5287 109.40 -65.02 110.99 1.1090 IC H27A C25 *C27 H27B 1.1090 110.99 120.78 110.60 1.1105 IC H27A C25 *C27 H27C 1.1090 110.99 -119.50 110.05 1.1102 IC C23 C24 C28 H28C 1.5490 111.77 178.60 110.60 1.1100 IC H28C C24 *C28 H28A 1.1100 110.60 -120.57 110.78 1.1093 IC H28A C24 *C28 H28B 1.1093 110.78 -119.84 110.51 1.1095 end read param card flex @app * cholesterol parameters * BONDS ! !V(bond) = Kb(b - b0)**2 ! !Kb: kcal/mole/A**2 !b0: A ! !atom type Kb b0 ! ! added from par_all35_lipid_jbl.prm by jbl CEL1 CTL1 240.000 1.502 ! from CEL1 CTL2: sR12cc (c8-c39) ! added for new mixing rule for decalin/heptane by jbl ! CRL1 equivalent to CTL1, HGA1 equivalent to HAL1, etc. (jbl) CTL1 CRL1 222.500 1.500 ! alkanes, 3/92 CRL1 CRL1 222.500 1.500 ! alkanes, 3/92 CRL1 CTL2 222.500 1.538 ! alkanes, 3/92 CRL1 CRL2 222.500 1.538 ! alkanes, 3/92 CTL1 CRL2 222.500 1.538 ! alkanes, 3/92 CRL2 CRL2 222.500 1.530 ! alkanes, 3/92 CTL2 CRL2 222.500 1.530 ! alkanes, 3/92 CRL1 HGA1 309.00 1.111 ! alkanes, 3/92 CRL2 HGA2 309.00 1.111 ! alkanes, 4/98 OHL CRL1 428.0 1.420 ! glycerol CRL1 CTL3 222.500 1.538 ! alkanes, 3/92 CEL1 CRL2 365.000 1.502 ! butene; from propene, yin,adm jr., 12/95 CEL1 CRL1 240.000 1.502 ! from CEL1 CTL2: sR12cc (c8-c39) ! Added for ergosterol (bjr 3/12) ! CEL1 CTL1 240.000 1.502 ! butene, yin,adm jr., 12/95 ! for CHSD; added by Seonghoon, Im lab. CRL1 OSL 340.00 1.430 ! From CG311 OG302 ! for steryl glycoside CRL1 OC301 360.00 1.4150 ! from CG311 OG301 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 ! ! ! Added from par_al35_lipid.prm by jbl CTL1 CTL2 CEL1 32.00 112.20 !from CEL1 CTL2 CTL2 !all CEL1 containing terms will CTL1 CEL1 CTL2 50.00 113.00 !guess FC, eq. angle to yield 360 deg sum CEL1 CEL1 CTL1 48.00 123.50 ! from CEL1 CEL1 CTL1 CTL1 CTL1 CEL1 32.00 112.20 !from CEL1 CTL2 CTL2 CTL3 CTL1 CEL1 32.00 112.20 !from CEL1 CTL2 CTL2 CTL2 CTL1 CEL1 32.00 112.20 !from CEL1 CTL2 CTL2 !involve the dR1 and dR2 terms OHL CTL1 CTL3 75.700 110.10 ! glycerol ! added for new mixing rule for decalin/heptane by jbl ! CRL1 equivalent to CTL1, HGA1 equivalent to HAL1, etc. (jbl) HOL OHL CRL1 57.500 106.00 ! glycerol OHL CRL1 CRL2 75.700 110.10 ! glycerol OHL CRL1 HGA1 45.900 108.89 ! glycerol HAL3 CTL3 CRL1 33.430 110.10 22.53 2.179 ! alkane, 4/98 CRL1 CRL1 CTL3 53.350 108.50 8.00 2.561 ! alkane, 3/92 CRL2 CRL1 CTL3 58.350 113.50 11.16 2.561 ! glycerol HEL1 CEL1 CRL2 40.00 116.00 ! 1-butene; from propene, yin,adm jr., 12/95 HGA2 CRL2 CEL1 45.00 111.50 ! 1-butene; from propene, yin,adm jr., 12/95 HAL2 CRL2 CEL1 45.00 111.50 ! 1-butene; from propene, yin,adm jr., 12/95 HGA2 CTL2 CEL1 45.00 111.50 ! 1-butene; from propene, yin,adm jr., 12/95 CRL1 CRL2 CEL1 32.00 112.20 !from CEL1 CTL2 CTL2 !all CEL1 containing terms will CEL1 CEL1 CRL2 48.00 123.50 ! from 2-butene, yin,adm jr., 12/95 CEL1 CEL1 CRL1 48.00 123.50 ! from CEL1 CEL1 CTL1 CRL1 CRL1 CEL1 32.00 112.20 !from CEL1 CTL2 CTL2 CTL1 CRL1 CEL1 32.00 112.20 !from CEL1 CTL2 CTL2 CRL1 CTL1 CEL1 32.00 112.20 !from CEL1 CTL2 CTL2 CTL3 CRL1 CEL1 32.00 112.20 !from CEL1 CTL2 CTL2 CRL2 CRL1 CEL1 32.00 112.20 !from CEL1 CTL2 CTL2 !involve the dR1 and dR2 terms CTL2 CRL1 CEL1 32.00 112.20 !from CEL1 CTL2 CTL2 !involve the dR1 and dR2 terms CRL2 CTL1 CEL1 32.00 112.20 !from CEL1 CTL2 CTL2 !involve the dR1 and dR2 terms CRL2 CRL1 CTL2 58.350 113.50 11.16 2.561 ! glycerol CRL2 CRL1 CRL2 58.350 113.50 11.16 2.561 ! glycerol HGA1 CRL1 CTL2 34.500 110.10 22.53 2.179 ! alkane, 3/92 HGA1 CRL1 CRL2 34.500 110.10 22.53 2.179 ! alkane, 3/92 CRL1 CRL1 CTL2 58.350 113.50 11.16 2.561 ! glycerol CRL1 CRL1 CRL2 58.350 113.50 11.16 2.561 ! glycerol CRL1 CTL2 CTL3 58.350 113.50 11.16 2.561 ! glycerol HAL2 CTL2 CRL1 26.500 110.10 22.53 2.179 ! alkane, 4/98 HGA2 CRL2 CRL1 26.500 110.10 22.53 2.179 ! alkane, 4/98 CRL1 CTL2 CTL2 58.350 113.50 11.16 2.561 ! glycerol CRL1 CRL2 CRL2 58.350 113.50 11.16 2.561 ! glycerol CRL1 CEL1 CRL2 50.00 113.00 !guess FC, eq. angle to yield 360 deg sum CRL1 CRL1 CRL1 53.350 111.00 8.00 2.561 ! alkane, 3/92 CTL1 CRL1 CRL2 58.350 113.50 11.16 2.561 ! glycerol HGA1 CRL1 CTL1 34.500 110.10 22.53 2.179 ! alkane, 3/92 HGA1 CRL1 CRL1 34.500 110.10 22.53 2.179 ! alkane, 3/92 CTL1 CRL1 CRL1 53.350 111.00 8.00 2.561 ! alkane, 3/92 HAL1 CTL1 CRL1 34.500 110.10 22.53 2.179 ! alkane, 3/92 CRL1 CTL1 CTL3 53.350 108.50 8.00 2.561 ! alkane, 3/92 CRL1 CTL1 CTL2 58.350 113.50 11.16 2.561 ! glycerol CEL2 CEL1 CRL2 48.00 126.00 ! 1-butene; from propene, yin,adm jr., 12/95 CEL1 CRL2 CRL2 32.00 112.20 ! 1-butene; from propene, yin,adm jr., 12/95 CEL1 CTL2 CRL2 32.00 112.20 ! 1-butene; from propene, yin,adm jr., 12/95 CEL1 CRL2 CTL2 32.00 112.20 ! 1-butene; from propene, yin,adm jr., 12/95 CEL1 CRL2 CTL3 32.00 112.20 ! 1-butene; from propene, yin,adm jr., 12/95 CEL1 CRL2 CEL1 30.0 114.0 ! 1,4-dipentene, adm jr., 2/00 CTL1 CRL2 CEL1 32.00 112.20 !from CEL1 CTL2 CTL2 !all CEL1 containing terms will CRL1 CTL2 CEL1 32.00 112.20 !from CEL1 CTL2 CTL2 !all CEL1 containing terms will CTL1 CEL1 CRL2 50.00 113.00 !guess FC, eq. angle to yield 360 deg sum CRL1 CEL1 CTL2 50.00 113.00 !guess FC, eq. angle to yield 360 deg sum HGA2 CRL2 HGA2 35.500 109.00 5.40 1.80200 ! alkane, 3/92 HGA2 CRL2 CRL2 26.500 110.10 22.53 2.179 ! alkane, 4/98 HGA1 CRL1 CTL3 34.500 110.10 22.53 2.179 ! alkane, 3/92 CRL2 CRL2 CRL2 58.350 113.60 11.16 2.561 ! alkane, 3/92 !Angles appended for ergosterol (bjr) CEL1 CEL1 CEL1 48.00 123.50 ! From CEL1 CEL1 CTL1 CRL1 CEL1 CRL1 50.00 113.00 ! From CTL1 CEL1 CTL2 CEL1 CRL1 HGA1 45.00 111.50 ! From HAL2 CTL2 CEL1 HEL1 CEL1 CTL1 40.00 116.00 ! From HAL2 CTL2 CEL1 CTL1 CEL1 CTL1 50.00 113.00 !guess from CTL1 CEL1 CTL2 CEL1 CTL1 HAL1 45.00 111.50 !guess from HAL2 CTL2 CEL1 ! for CHSD; added by Seonghoon, Im lab. HGA1 CRL1 OSL 60.00 109.50 ! From OG302 CG311 HGA1 OSL CRL1 CRL2 115.00 109.70 ! From CG321 CG311 OG302 CRL1 OSL CL 40.00 109.60 30.00 2.2651 ! From CG2O2 OG302 CG311 ! for Lanosterol CTL3 CRL1 CTL3 58.350 113.50 11.16 2.561 ! CTL3 CTL1 CTL3 or CG331 CG301 CG331 CTL3 CEL1 CTL3 58.350 113.50 11.16 2.561 ! CTL3 CTL1 CTL3 or CG331 CG301 CG331 ! for steryl glycoside CC3162 OC301 CRL1 95.00 109.70 ! from CG321 OG301 CG321 OC301 CRL1 HGA1 60.00 109.50 ! from OG301 CG311 HGA1 OC301 CRL1 CRL2 115.00 109.70 ! from CG321 CG311 OG302 DIHEDRALS ! !V(dihedral) = Kchi(1 + cos(n(chi) - delta)) ! !Kchi: kcal/mole !n: multiplicity !delta: degrees ! !atom types Kchi n delta ! ! added for new mixing rule for decalin/heptane by jbl ! CRL1 equivalent to CTL1, HGA1 equivalent to HAL1, etc. (jbl) CRL1 CRL1 CTL1 CTL2 0.000 3 0.00 ! 6/10, jbk CRL1 CTL1 CTL2 CTL3 0.1218 3 180.00 ! 6/10, jbk CRL1 CTL1 CTL2 CTL3 0.2175 2 180.00 ! 6/10, jbk CRL1 CTL1 CTL2 CTL3 0.2398 1 180.00 ! 6/10, jbk CRL1 CTL1 CTL2 CTL2 0.1218 3 180.00 ! 6/10, jbk CRL1 CTL1 CTL2 CTL2 0.2175 2 180.00 ! 6/10, jbk CRL1 CTL1 CTL2 CTL2 0.2398 1 180.00 ! 6/10, jbk CRL1 CRL2 CEL1 CRL1 0.30 3 180.0 ! torR1 CTL1 CRL2 CEL1 CRL1 0.30 3 180.0 ! torR1 CRL1 CTL2 CEL1 CRL1 0.30 3 180.0 ! torR1 CRL1 CRL2 CEL1 CTL1 0.30 3 180.0 ! torR1 CTL1 CTL2 CEL1 CRL1 0.30 3 180.0 ! torR1 CTL1 CRL2 CEL1 CTL1 0.30 3 180.0 ! torR1 CRL1 CTL2 CEL1 CTL1 0.30 3 180.0 ! torR1 X CRL1 OHL X 0.14 3 0.00 ! glycerol X CRL2 OHL X 0.14 3 0.00 ! glycerol CRL2 CEL1 CRL1 CRL1 0.00 3 180.0 ! bR12 CTL2 CEL1 CRL1 CRL1 0.00 3 180.0 ! bR12 CRL2 CEL1 CTL1 CRL1 0.00 3 180.0 ! bR12 CRL2 CEL1 CRL1 CTL1 0.00 3 180.0 ! bR12 CTL2 CEL1 CTL1 CRL1 0.00 3 180.0 ! bR12 CTL2 CEL1 CRL1 CTL1 0.00 3 180.0 ! bR12 CRL2 CEL1 CTL1 CTL1 0.00 3 180.0 ! bR12 CTL2 CEL1 CRL1 CTL3 0.00 3 180.0 ! bR12 CRL2 CEL1 CTL1 CTL3 0.00 3 180.0 ! bR12 CRL2 CEL1 CRL1 CRL2 0.30 3 180.0 ! torR1 CRL2 CEL1 CRL1 CTL2 0.30 3 180.0 ! torR1 CRL2 CEL1 CTL1 CRL2 0.30 3 180.0 ! torR1 CTL2 CEL1 CRL1 CRL2 0.30 3 180.0 ! torR1 CRL2 CEL1 CTL1 CTL2 0.30 3 180.0 ! torR1 CTL2 CEL1 CRL1 CTL2 0.30 3 180.0 ! torR1 CTL2 CEL1 CTL1 CRL2 0.30 3 180.0 ! torR1 CEL1 CEL1 CRL2 HGA2 0.3000 3 180.00 !2-butene, adm jr., 4/04 CEL1 CEL1 CRL2 HAL2 0.3000 3 180.00 !2-butene, adm jr., 4/04 CEL1 CEL1 CTL2 HGA2 0.3000 3 180.00 !2-butene, adm jr., 4/04 CEL1 CEL1 CRL2 CRL1 0.5000 1 180.0 ! torR2, CEL1 CEL1 CTL2 CTL2 CEL1 CEL1 CRL2 CRL1 1.3000 3 180.0 ! CEL1 CEL1 CTL2 CRL1 0.5000 1 180.0 ! torR2, CEL1 CEL1 CTL2 CTL2 CEL1 CEL1 CTL2 CRL1 1.3000 3 180.0 ! CEL1 CEL1 CRL2 CTL1 0.5000 1 180.0 ! torR2, CEL1 CEL1 CTL2 CTL2 CEL1 CEL1 CRL2 CTL1 1.3000 3 180.0 ! CEL1 CEL1 CRL1 CRL2 0.5000 1 180.0 ! bR12, CEL1 CEL1 CTL2 CTL2 CEL1 CEL1 CRL1 CRL2 1.3000 3 180.0 ! CEL1 CEL1 CTL1 CRL2 0.5000 1 180.0 ! bR12, CEL1 CEL1 CTL2 CTL2 CEL1 CEL1 CTL1 CRL2 1.3000 3 180.0 ! CEL1 CEL1 CRL1 CTL2 0.5000 1 180.0 ! bR12, CEL1 CEL1 CTL2 CTL2 CEL1 CEL1 CRL1 CTL2 1.3000 3 180.0 ! CEL1 CEL1 CRL1 CTL3 0.5000 1 180.0 ! bR13, rCH3, CEL1 CEL1 CTL2 CTL2 CEL1 CEL1 CRL1 CTL3 1.3000 3 180.0 ! CEL1 CEL1 CRL2 CTL3 0.9000 1 180.00 !2-pentene and 3-heptene CEL1 CEL1 CRL2 CTL3 0.2000 2 180.00 !2-pentene and 3-heptene CEL1 CRL2 CRL2 CTL3 0.1400 1 180.0 !2-hexene, adm jr., 11/09 (from jbklauda) CEL1 CRL2 CRL2 CTL3 0.1700 2 0.0 !2-hexene, adm jr., 11/09 (from jbklauda) CEL1 CRL2 CRL2 CTL3 0.0500 3 180.0 !2-hexene, adm jr., 11/09 (from jbklauda) CEL1 CRL2 CTL2 CTL3 0.1400 1 180.0 !2-hexene, adm jr., 11/09 (from jbklauda) CEL1 CRL2 CTL2 CTL3 0.1700 2 0.0 !2-hexene, adm jr., 11/09 (from jbklauda) CEL1 CRL2 CTL2 CTL3 0.0500 3 180.0 !2-hexene, adm jr., 11/09 (from jbklauda) CEL1 CTL2 CRL2 CTL3 0.1400 1 180.0 !2-hexene, adm jr., 11/09 (from jbklauda) CEL1 CTL2 CRL2 CTL3 0.1700 2 0.0 !2-hexene, adm jr., 11/09 (from jbklauda) CEL1 CTL2 CRL2 CTL3 0.0500 3 180.0 !2-hexene, adm jr., 11/09 (from jbklauda) CEL1 CEL1 CRL2 CEL1 1.000 1 180.00 !2,5-diheptane CEL1 CEL1 CRL2 CEL1 0.100 2 0.00 !2,5-diheptane CEL1 CEL1 CRL2 CEL1 0.300 3 180.00 !2,5-diheptane CEL1 CEL1 CRL2 CEL1 0.200 4 0.00 !2,5-diheptane CEL1 CEL1 CRL1 CRL1 0.5000 1 180.0 ! torR2, CEL1 CEL1 CTL2 CTL2 CEL1 CEL1 CRL1 CRL1 1.3000 3 180.0 ! CEL1 CEL1 CTL1 CRL1 0.5000 1 180.0 ! torR2, CEL1 CEL1 CTL2 CTL2 CEL1 CEL1 CTL1 CRL1 1.3000 3 180.0 ! CEL1 CEL1 CRL1 CTL1 0.5000 1 180.0 ! torR2, CEL1 CEL1 CTL2 CTL2 CEL1 CEL1 CRL1 CTL1 1.3000 3 180.0 ! CEL1 CEL1 CRL2 CRL2 0.9100 1 180.0 !2-hexene, adm jr., 11/09 (from jbklauda, 6/18) CEL1 CEL1 CRL2 CRL2 0.1800 2 180.0 !2-hexene, adm jr., 11/09 (from jbklauda, 6/18) CEL1 CEL1 CRL2 CRL2 0.1700 3 180.0 !2-hexene, adm jr., 11/09 (from jbklauda, 6/18) CEL1 CEL1 CRL2 CTL2 0.9100 1 180.0 !2-hexene, adm jr., 11/09 (from jbklauda, 6/18) CEL1 CEL1 CRL2 CTL2 0.1800 2 180.0 !2-hexene, adm jr., 11/09 (from jbklauda, 6/18) CEL1 CEL1 CRL2 CTL2 0.1700 3 180.0 !2-hexene, adm jr., 11/09 (from jbklauda, 6/18) CEL1 CEL1 CTL2 CRL2 0.9100 1 180.0 !2-hexene, adm jr., 11/09 (from jbklauda, 6/18) CEL1 CEL1 CTL2 CRL2 0.1800 2 180.0 !2-hexene, adm jr., 11/09 (from jbklauda, 6/18) CEL1 CEL1 CTL2 CRL2 0.1700 3 180.0 !2-hexene, adm jr., 11/09 (from jbklauda, 6/18) CEL1 CRL2 CRL2 CRL2 0.1400 1 180.0 !2-hexene, adm jr., 11/09 (from jbklauda) CEL1 CRL2 CRL2 CRL2 0.1700 2 0.0 !2-hexene, adm jr., 11/09 (from jbklauda) CEL1 CRL2 CRL2 CRL2 0.0500 3 180.0 !2-hexene, adm jr., 11/09 (from jbklauda) CEL1 CRL2 CTL2 CTL2 0.1400 1 180.0 !2-hexene, adm jr., 11/09 (from jbklauda) CEL1 CRL2 CTL2 CTL2 0.1700 2 0.0 !2-hexene, adm jr., 11/09 (from jbklauda) CEL1 CRL2 CTL2 CTL2 0.0500 3 180.0 !2-hexene, adm jr., 11/09 (from jbklauda) CEL1 CTL2 CRL2 CTL2 0.1400 1 180.0 !2-hexene, adm jr., 11/09 (from jbklauda) CEL1 CTL2 CRL2 CTL2 0.1700 2 0.0 !2-hexene, adm jr., 11/09 (from jbklauda) CEL1 CTL2 CRL2 CTL2 0.0500 3 180.0 !2-hexene, adm jr., 11/09 (from jbklauda) CEL1 CTL2 CTL2 CRL2 0.1400 1 180.0 !2-hexene, adm jr., 11/09 (from jbklauda) CEL1 CTL2 CTL2 CRL2 0.1700 2 0.0 !2-hexene, adm jr., 11/09 (from jbklauda) CEL1 CTL2 CTL2 CRL2 0.0500 3 180.0 !2-hexene, adm jr., 11/09 (from jbklauda) CEL1 CRL2 CRL2 CTL2 0.1400 1 180.0 !2-hexene, adm jr., 11/09 (from jbklauda) CEL1 CRL2 CRL2 CTL2 0.1700 2 0.0 !2-hexene, adm jr., 11/09 (from jbklauda) CEL1 CRL2 CRL2 CTL2 0.0500 3 180.0 !2-hexene, adm jr., 11/09 (from jbklauda) CEL1 CRL2 CTL2 CRL2 0.1400 1 180.0 !2-hexene, adm jr., 11/09 (from jbklauda) CEL1 CRL2 CTL2 CRL2 0.1700 2 0.0 !2-hexene, adm jr., 11/09 (from jbklauda) CEL1 CRL2 CTL2 CRL2 0.0500 3 180.0 !2-hexene, adm jr., 11/09 (from jbklauda) CEL1 CTL2 CRL2 CRL2 0.1400 1 180.0 !2-hexene, adm jr., 11/09 (from jbklauda) CEL1 CTL2 CRL2 CRL2 0.1700 2 0.0 !2-hexene, adm jr., 11/09 (from jbklauda) CEL1 CTL2 CRL2 CRL2 0.0500 3 180.0 !2-hexene, adm jr., 11/09 (from jbklauda) X CRL1 CTL1 X 0.200 3 0.00 ! alkane, 3/92 X CRL1 CRL1 X 0.200 3 0.00 ! alkane, 3/92 X CRL1 CTL2 X 0.200 3 0.00 ! alkane, 3/92 X CRL1 CRL2 X 0.200 3 0.00 ! alkane, 3/92 X CTL1 CRL2 X 0.200 3 0.00 ! alkane, 3/92 X CRL1 CTL3 X 0.200 3 0.00 ! alkane, 3/92 X CTL2 CRL2 X 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell X CRL2 CRL2 X 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell X CRL2 CTL3 X 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell CRL2 CEL1 CRL1 CTL3 0.00 3 180.0 ! bR12 X CRL1 NH3L X 0.1000 3 0.00 ! for POPS HEL1 CEL1 CRL2 CRL1 0.00 3 0.0 ! wC9H, HEL1 CEL1 CTL2 CTL2 HEL1 CEL1 CTL2 CRL1 0.00 3 0.0 ! wC9H, HEL1 CEL1 CTL2 CTL2 HEL1 CEL1 CRL2 CTL1 0.00 3 0.0 ! wC9H, HEL1 CEL1 CTL2 CTL2 HEL1 CEL1 CRL2 CTL2 0.1200 3 0.00 ! butene, yin,adm jr., 12/95 HEL1 CEL1 CTL2 CRL2 0.1200 3 0.00 ! butene, yin,adm jr., 12/95 HEL1 CEL1 CRL2 CTL3 0.1200 3 0.00 ! butene, yin,adm jr., 12/95 HEL1 CEL1 CRL2 HGA2 0.0000 3 0.00 ! butene, adm jr., 2/00 update HEL1 CEL1 CTL2 HGA2 0.0000 3 0.00 ! butene, adm jr., 2/00 update HEL1 CEL1 CRL2 HAL2 0.0000 3 0.00 ! butene, adm jr., 2/00 update CEL1 CRL2 CEL1 HEL1 0.000 2 0.00 !1,4-dipentene CEL1 CRL2 CEL1 HEL1 0.000 3 0.00 !1,4-dipentene CRL2 CEL1 CEL2 HEL2 5.2000 2 180.00 ! propene, yin,adm jr., 12/95 CEL2 CEL1 CRL2 CRL2 0.5000 1 180.00 ! 1-butene, adm jr., 2/00 update CEL2 CEL1 CRL2 CRL2 1.3000 3 180.00 ! 1-butene, adm jr., 2/00 update CEL2 CEL1 CTL2 CRL2 0.5000 1 180.00 ! 1-butene, adm jr., 2/00 update CEL2 CEL1 CTL2 CRL2 1.3000 3 180.00 ! 1-butene, adm jr., 2/00 update CEL2 CEL1 CRL2 CTL2 0.5000 1 180.00 ! 1-butene, adm jr., 2/00 update CEL2 CEL1 CRL2 CTL2 1.3000 3 180.00 ! 1-butene, adm jr., 2/00 update CEL2 CEL1 CRL2 CTL3 0.5000 1 180.00 ! 1-butene, adm jr., 2/00 update CEL2 CEL1 CRL2 CTL3 1.3000 3 180.00 ! 1-butene, adm jr., 2/00 update CEL2 CEL1 CRL2 HGA2 0.1200 3 0.00 ! 1-butene, yin,adm jr., 12/95 CEL2 CEL1 CTL2 HGA2 0.1200 3 0.00 ! 1-butene, yin,adm jr., 12/95 CEL2 CEL1 CRL2 HAL2 0.1200 3 0.00 ! 1-butene, yin,adm jr., 12/95 CEL2 CEL1 CRL2 CEL1 1.200 1 180.00 !1,4-dipentene CEL2 CEL1 CRL2 CEL1 0.400 2 180.00 !1,4-dipentene CEL2 CEL1 CRL2 CEL1 1.300 3 180.00 !1,4-dipentene HGA2 CRL2 CEL1 CRL1 0.0300 3 0.0 ! CH2 wag and twist, from CEL1 CEL1 CTL2 HAL2 HAL2 CRL2 CEL1 CRL1 0.0300 3 0.0 ! CH2 wag and twist, from CEL1 CEL1 CTL2 HAL2 HGA2 CTL2 CEL1 CRL1 0.0300 3 0.0 ! CH2 wag and twist, from CEL1 CEL1 CTL2 HAL2 HGA2 CRL2 CEL1 CTL1 0.0300 3 0.0 ! CH2 wag and twist, from CEL1 CEL1 CTL2 HAL2 HGA2 CTL2 CEL1 CTL1 0.0300 3 0.0 ! CH2 wag and twist, from CEL1 CEL1 CTL2 HAL2 HAL2 CRL2 CEL1 CTL1 0.0300 3 0.0 ! CH2 wag and twist, from CEL1 CEL1 CTL2 HAL2 HAL2 CTL2 CEL1 CRL1 0.0300 3 0.0 ! CH2 wag and twist, from CEL1 CEL1 CTL2 HAL2 HEL1 CEL1 CRL2 CRL2 0.1200 3 0.00 ! butene, yin,adm jr., 12/95 !Dihedrals appended for ergosterol (bjr) CEL1 CEL1 CTL1 HAL1 0.3000 3 180.00 ! From 2-butene CEL1 CEL1 CRL1 HGA1 0.3000 3 180.00 ! From CEL1 CEL1 CRL2 HGA2 X CEL1 CTL1 X 0.000 3 180.00 ! from br12 HAL2 CTL2 CEL1 CTL1 0.0300 3 0.0 ! CH2 wag and twist, from CEL1 CEL1 CTL2 HAL2 CEL1 CEL1 CTL2 CTL1 0.5000 1 180.0 ! torR2, CEL1 CEL1 CTL2 CTL2 CEL1 CEL1 CTL2 CTL1 1.3000 3 180.0 ! CTL1 CTL2 CEL1 CTL1 0.30 3 180.0 ! torR1 X CEL1 CRL1 X 0.000 3 180.00 ! from br12 ! for CHSD; added by Seonghoon, Im lab. HGA1 CRL1 OSL CL 0.0000 3 0.00 ! From HGA1 CG311 OG302 CG2O2 CL OSL CRL1 CRL2 0.7000 1 180.00 ! From CG321 CG311 OG302 CG2O2 ! for Lanosterol CRL2 CRL2 CEL1 CRL1 0.5000 1 180.0 ! bR12, CEL1 CEL1 CTL2 CTL2 CTL3 CEL1 CTL3 HAL3 0.1600 3 0.00 ! CG331 CG301 CG331 HGA3 ! for steryl glycoside CC3162 OC301 CRL1 HGA1 0.2840 3 0.00 ! from HGA1 CG311 OG301 CG331 CC3162 OC301 CRL1 CRL2 0.4000 1 0.00 ! from CG331 CG311 OG301 CG331 CC3162 OC301 CRL1 CRL2 0.4900 3 0.00 ! from CG331 CG311 OG301 CG331 HCA1 CC3162 OC301 CRL1 0.2840 3 0.00 ! from HGA1 CG311 OG301 CG331 OC3C61 CC3162 OC301 CRL1 0.5100 1 0.00 ! from OG301 CG301 OG301 CG331 OC3C61 CC3162 OC301 CRL1 0.6700 2 0.00 ! from OG301 CG301 OG301 CG331 OC3C61 CC3162 OC301 CRL1 0.2600 3 0.00 ! from OG301 CG301 OG301 CG331 CC3161 CC3162 OC301 CRL1 0.4000 1 0.00 ! from CG331 CG311 OG301 CG331 CC3161 CC3162 OC301 CRL1 0.4900 3 0.00 ! from CG331 CG311 OG301 CG331 NONBONDED nbxmod 5 atom cdiel fshift vatom vdistance vfswitch - cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5 ! !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 ! ! added for new mixing rule for decalin and heptane by jbl NBFIX ! Emin Rmin ! (kcal/mol) (A) ! ! added for new mixing rule for decalin/heptane by jbl CRL1 HAL2 -0.0321 3.3500 HGA1 HAL2 -0.0359 2.6800 CRL2 HAL2 -0.0415 3.3600 HGA2 HAL2 -0.0317 2.6800 CRL1 HAL1 -0.0293 3.3500 HGA1 HAL1 -0.0329 2.6800 CRL2 HAL1 -0.0379 3.3600 HGA2 HAL1 -0.0289 2.6800 CRL1 CTL1 -0.0275 4.0100 HGA1 CTL1 -0.0308 3.3400 CRL2 CTL1 -0.0355 4.0200 HGA2 CTL1 -0.0271 3.3400 end return endif ! Original model of Suits et al., which is used on ANTON as well as !being suitable for other systems (set chol_model 2 (or anything but 1....)) ! !Suits, F., Pitman, M., MacKerell, A.D., Jr., Feller, S.E. "Molecular Level !Organization of Saturated and Polyunsaturated Fatty Acids in a !Phosphatidylcholine Bilayer Containing Cholesterol" Biochemistry, !43(49):15318-28, 2004 ! read rtf card @app * cholesterol residues * 36 1 RESI CHL1 0.00 !cholesterol (name to avoid conflict with choline) ! atoms names correspond to the correct cholesterol nomenclature GROUP ATOM C3 CTL1 0.14 ATOM H3 HAL1 0.09 ATOM O3 OHL -0.66 ATOM H3' HOL 0.43 GROUP ATOM C4 CTL2 -0.18 ATOM H4A HAL2 0.09 ATOM H4B HAL2 0.09 GROUP ATOM C5 CEL1 0.00 ATOM C6 CEL1 -0.15 ATOM H6 HEL1 0.15 GROUP ATOM C7 CTL2 -0.18 ATOM H7A HAL2 0.09 ATOM H7B HAL2 0.09 GROUP ATOM C8 CTL1 -0.09 ATOM H8 HAL1 0.09 GROUP ATOM C14 CTL1 -0.09 ATOM H14 HAL1 0.09 GROUP ATOM C15 CTL2 -0.18 ATOM H15A HAL2 0.09 ATOM H15B HAL2 0.09 GROUP ATOM C16 CTL2 -0.18 ATOM H16A HAL2 0.09 ATOM H16B HAL2 0.09 GROUP ATOM C17 CTL1 -0.09 ATOM H17 HAL1 0.09 GROUP ATOM C13 CTL1 0.00 GROUP ATOM C18 CTL3 -0.27 !methyl at c13 ATOM H18A HAL3 0.09 ATOM H18B HAL3 0.09 ATOM H18C HAL3 0.09 GROUP ATOM C12 CTL2 -0.18 ATOM H12A HAL2 0.09 ATOM H12B HAL2 0.09 GROUP ATOM C11 CTL2 -0.18 ATOM H11A HAL2 0.09 ATOM H11B HAL2 0.09 GROUP ATOM C9 CTL1 -0.09 ATOM H9 HAL1 0.09 GROUP ATOM C10 CTL1 0.00 GROUP ATOM C19 CTL3 -0.27 !methyl at c10 ATOM H19A HAL3 0.09 ATOM H19B HAL3 0.09 ATOM H19C HAL3 0.09 GROUP ATOM C1 CTL2 -0.18 ATOM H1A HAL2 0.09 ATOM H1B HAL2 0.09 GROUP ATOM C2 CTL2 -0.18 ATOM H2A HAL2 0.09 ATOM H2B HAL2 0.09 GROUP ATOM C20 CTL2 -0.09 ATOM H20 HAL2 0.09 GROUP ATOM C21 CTL3 -0.27 ATOM H21A HAL3 0.09 ATOM H21B HAL3 0.09 ATOM H21C HAL3 0.09 GROUP ATOM C22 CTL2 -0.18 ATOM H22A HAL2 0.09 ATOM H22B HAL2 0.09 GROUP ATOM C23 CTL2 -0.18 ATOM H23A HAL2 0.09 ATOM H23B HAL2 0.09 GROUP ATOM C24 CTL2 -0.18 !beyond this nomenclature may not be correct ATOM H24A HAL2 0.09 ATOM H24B HAL2 0.09 GROUP ATOM C25 CTL1 -0.09 !c25 ATOM H25 HAL1 0.09 GROUP ATOM C26 CTL3 -0.27 !terminal methyl, c26 ATOM H26A HAL3 0.09 ATOM H26B HAL3 0.09 ATOM H26C HAL3 0.09 GROUP ATOM C27 CTL3 -0.27 !terminal methyl, c27 ATOM H27A HAL3 0.09 ATOM H27B HAL3 0.09 ATOM H27C HAL3 0.09 BOND C3 O3 C3 H3 O3 H3' BOND C3 C2 C2 H2A C2 H2B BOND C2 C1 C1 H1A C1 H1B BOND C3 C4 C4 H4A C4 H4B BOND C4 C5 BOND C5 C10 BOND C10 C1 BOND C10 C19 C19 H19A C19 H19B C19 H19C DOUBLE C5 C6 BOND C6 H6 BOND C6 C7 C7 H7A C7 H7B BOND C7 C8 C8 H8 BOND C8 C9 C9 H9 BOND C9 C10 BOND C8 C14 C14 H14 BOND C14 C13 BOND C13 C12 C12 H12A C12 H12B BOND C12 C11 C11 H11A C11 H11B BOND C11 C9 BOND C13 C18 C18 H18A C18 H18B C18 H18C BOND C14 C15 C15 H15A C15 H15B BOND C15 C16 C16 H16A C16 H16B BOND C16 C17 C17 H17 BOND C17 C13 BOND C17 C20 C20 H20 BOND C20 C21 C21 H21A C21 H21B C21 H21C BOND C20 C22 C22 H22A C22 H22B BOND C22 C23 C23 H23A C23 H23B BOND C23 C24 C24 H24A C24 H24B BOND C24 C25 C25 H25 BOND C25 C26 C26 H26A C26 H26B C26 H26C BOND C25 C27 C27 H27A C27 H27B C27 H27C !ICs based on CHARMM optimized structure IC C1 C2 C3 C4 1.5383 110.44 55.92 110.66 1.5367 IC C4 C2 *C3 O3 1.5367 110.66 120.28 109.14 1.4158 IC O3 C2 *C3 H3 1.4158 109.14 118.92 109.40 1.1155 IC C2 C3 O3 H3' 1.5311 109.14 -58.51 105.39 0.9593 IC C2 C3 C4 C5 1.5311 110.66 -55.96 111.70 1.5156 IC C5 C3 *C4 H4A 1.5156 111.70 121.99 109.16 1.1099 IC H4A C3 *C4 H4B 1.1099 109.16 115.03 107.34 1.1142 IC C3 C4 C5 C10 1.5367 111.70 54.04 115.09 1.5304 IC C10 C4 *C5 C6 1.5304 115.09 -177.32 121.28 1.3432 IC C4 C5 C6 C7 1.5156 121.28 -178.39 123.88 1.5018 IC C7 C5 *C6 H6 1.5018 123.88 177.19 119.54 1.1001 IC C5 C6 C7 C8 1.3432 123.88 14.50 112.36 1.5506 IC C8 C6 *C7 H7A 1.5506 112.36 122.18 110.84 1.1114 IC H7A C6 *C7 H7B 1.1114 110.84 118.17 109.17 1.1124 IC C6 C7 C8 C14 1.5018 112.36 -165.89 110.02 1.5202 IC C14 C7 *C8 C9 1.5202 110.02 121.07 110.84 1.5327 IC C9 C7 *C8 H8 1.5327 110.84 119.34 108.18 1.1123 IC C7 C8 C14 C13 1.5506 110.02 179.73 115.21 1.5247 IC C13 C8 *C14 C15 1.5247 115.21 126.69 117.86 1.5382 IC C13 C8 *C14 H14 1.5247 115.21 -116.05 105.83 1.1205 IC C8 C14 C15 C16 1.5202 117.86 -163.10 103.40 1.5360 IC C16 C14 *C15 H15A 1.5360 103.40 117.45 109.62 1.1113 IC H15A C14 *C15 H15B 1.1113 109.62 121.32 111.94 1.1082 IC C14 C15 C16 C17 1.5382 103.40 7.85 106.79 1.5620 IC C17 C15 *C16 H16A 1.5620 106.79 118.96 109.25 1.1107 IC H16A C15 *C16 H16B 1.1107 109.25 120.76 111.65 1.1090 IC C13 C16 *C17 C20 1.5401 104.94 132.02 112.36 1.5633 IC C13 C16 *C17 H17 1.5401 104.94 -111.76 106.42 1.1153 IC C17 C14 *C13 C12 1.5401 100.27 122.68 106.98 1.5408 IC C12 C14 *C13 C18 1.5408 106.98 122.91 110.83 1.5518 IC C14 C13 C18 H18A 1.5247 110.83 60.33 111.48 1.1077 IC H18A C13 *C18 H18B 1.1077 111.48 119.80 110.01 1.1086 IC H18A C13 *C18 H18C 1.1077 111.48 -121.00 111.71 1.1067 IC C14 C13 C12 C11 1.5247 106.98 56.78 111.10 1.5422 IC C11 C13 *C12 H12A 1.5422 111.10 121.37 111.21 1.1067 IC H12A C13 *C12 H12B 1.1067 111.21 118.82 108.68 1.1119 IC C9 C12 *C11 H11A 1.5593 113.54 121.67 107.06 1.1093 IC H11A C12 *C11 H11B 1.1093 107.06 115.98 108.75 1.1100 IC C10 C8 *C9 H9 1.5531 112.73 -114.54 104.68 1.1185 IC C9 C5 *C10 C19 1.5531 111.91 -120.04 108.03 1.5524 IC C19 C5 *C10 C1 1.5524 108.03 -119.87 109.26 1.5579 IC C5 C10 C19 H19A 1.5304 108.03 -172.88 110.67 1.1082 IC H19A C10 *C19 H19B 1.1082 110.67 118.48 111.77 1.1080 IC H19A C10 *C19 H19C 1.1082 110.67 -120.66 110.97 1.1095 IC C2 C10 *C1 H1A 1.5383 114.55 122.42 109.26 1.1104 IC C2 C10 *C1 H1B 1.5383 114.55 -120.71 108.29 1.1134 IC C1 C3 *C2 H2A 1.5383 110.44 121.16 109.41 1.1119 IC H2A C3 *C2 H2B 1.1119 109.41 118.30 109.70 1.1112 IC C16 C17 C20 C22 1.5620 112.36 55.21 110.55 1.5476 IC C22 C17 *C20 C21 1.5476 110.55 125.88 113.32 1.5349 IC C21 C17 *C20 H20 1.5349 113.32 118.87 107.27 1.1157 IC C17 C20 C21 H21A 1.5633 113.32 64.90 110.93 1.1077 IC H21A C20 *C21 H21B 1.1077 110.93 -121.00 110.41 1.1104 IC H21A C20 *C21 H21C 1.1077 110.93 118.40 111.29 1.1085 IC C17 C20 C22 C23 1.5633 110.55 -174.59 115.12 1.5394 IC C23 C20 *C22 H22A 1.5394 115.12 120.23 109.35 1.1116 IC H22A C20 *C22 H22B 1.1116 109.35 117.13 108.75 1.1121 IC C20 C22 C23 C24 1.5476 115.12 172.50 112.25 1.5377 IC C24 C22 *C23 H23A 1.5377 112.25 121.13 109.69 1.1108 IC H23A C22 *C23 H23B 1.1108 109.69 118.14 108.99 1.1129 IC C22 C23 C24 C25 1.5394 112.25 -176.23 114.06 1.5418 IC C25 C23 *C24 H24A 1.5418 114.06 120.56 108.44 1.1132 IC H24A C23 *C24 H24B 1.1132 108.44 117.11 109.39 1.1121 IC C23 C24 C25 C26 1.5377 114.06 174.26 111.24 1.5378 IC C26 C24 *C25 C27 1.5378 111.24 119.63 112.86 1.5381 IC C26 C24 *C25 H25 1.5378 111.24 -119.50 108.47 1.1151 IC C24 C25 C26 H26A 1.5418 111.24 -178.53 110.52 1.1105 IC H26A C25 *C26 H26B 1.1105 110.52 120.00 110.36 1.1105 IC H26A C25 *C26 H26C 1.1105 110.52 -120.09 110.33 1.1106 IC C24 C25 C27 H27A 1.5418 112.86 -178.28 110.40 1.1105 IC H27A C25 *C27 H27B 1.1105 110.40 119.95 110.31 1.1105 IC H27A C25 *C27 H27C 1.1105 110.40 -119.82 110.77 1.1097 RESI CHNS 0.00 !cholesterol with sidechain beyond c18(c20) omitted ! atoms names after the comments correspond to the ! correct cholesterol nomenclature GROUP ATOM C1 CTL1 0.14 !c3 ATOM H1 HAL1 0.09 ATOM O1 OHL -0.66 ATOM HO1 HOL 0.43 ATOM C2 CTL2 -0.18 !c4 ATOM H2 HAL2 0.09 ATOM H2' HAL2 0.09 ATOM C3 CEL1 0.00 !c5 ATOM C4 CEL1 -0.15 !c6 ATOM H4 HEL1 0.15 ATOM C5 CTL2 -0.18 !c7 ATOM H5 HAL2 0.09 ATOM H5' HAL2 0.09 ATOM C6 CTL1 -0.09 !c8 ATOM H6 HAL1 0.09 ATOM C7 CTL1 -0.09 !c14 ATOM H7 HAL1 0.09 ATOM C8 CTL2 -0.18 !c15 ATOM H8 HAL2 0.09 ATOM H8' HAL2 0.09 ATOM C9 CTL2 -0.18 !c16 ATOM H9 HAL2 0.09 ATOM H9' HAL2 0.09 ATOM C10 CTL1 -0.09 !c17 ATOM H10 HAL1 0.09 ATOM C11 CTL1 0.00 !c13 ATOM CC11 CTL3 -0.27 !c18, methyl at c13 ATOM H111 HAL3 0.09 ATOM H112 HAL3 0.09 ATOM H113 HAL3 0.09 ATOM C12 CTL2 -0.18 !c12 ATOM H12 HAL2 0.09 ATOM H12' HAL2 0.09 ATOM C13 CTL2 -0.18 !c11 ATOM H13 HAL2 0.09 ATOM H13' HAL2 0.09 ATOM C14 CTL1 -0.09 !c9 ATOM H14 HAL1 0.09 ATOM C15 CTL1 0.00 !c10 ATOM CC15 CTL3 -0.27 !c19, methyl at c10 ATOM H151 HAL3 0.09 ATOM H152 HAL3 0.09 ATOM H153 HAL3 0.09 ATOM C16 CTL2 -0.18 !c1 ATOM H16 HAL2 0.09 ATOM H16' HAL2 0.09 ATOM C17 CTL2 -0.18 !c2 ATOM H17 HAL2 0.09 ATOM H17' HAL2 0.09 ATOM C18 CTL3 -0.27 !c20 ATOM H181 HAL3 0.09 ATOM H182 HAL3 0.09 ATOM H183 HAL3 0.09 BOND C1 O1 C1 H1 C1 C2 BOND O1 HO1 BOND C2 C3 C2 H2 C2 H2' DOUBLE C3 C4 BOND C4 C5 C4 H4 BOND C5 C6 C5 H5 C5 H5' BOND C6 C7 C6 H6 BOND C7 C8 C7 H7 BOND C8 C9 C8 H8 C8 H8' BOND C9 C10 C9 H9 C9 H9' BOND C10 C18 C10 C11 C10 H10 BOND C11 CC11 C11 C7 C11 C12 BOND CC11 H111 CC11 H112 CC11 H113 BOND C12 C13 C12 H12 C12 H12' BOND C13 C14 C13 H13 C13 H13' BOND C14 C15 C14 C6 C14 H14 BOND C15 C16 C15 C3 C15 CC15 BOND CC15 H151 CC15 H152 CC15 H153 BOND C16 C17 C16 H16 C16 H16' BOND C17 C1 C17 H17 C17 H17' BOND C18 H181 C18 H182 C18 H183 !DONO HO1 O1 !ACCE O1 IC O1 C1 C2 C3 1.4158 109.24 -176.17 111.80 1.5153 IC C1 C2 C3 C4 1.5368 111.80 -123.48 121.41 1.3430 IC C2 C3 C4 C5 1.5153 121.41 -178.76 123.84 1.5019 IC C3 C4 C5 C6 1.3430 123.84 14.64 112.44 1.5504 IC C4 C5 C6 C7 1.5019 112.44 -166.16 109.90 1.5192 IC C5 C6 C7 C8 1.5504 109.90 -54.73 118.74 1.5447 IC C6 C7 C8 C9 1.5192 118.74 -161.90 103.72 1.5418 IC C7 C8 C9 C10 1.5447 103.72 5.69 105.45 1.5530 IC C8 C9 C10 C11 1.5418 105.45 21.50 105.85 1.5300 IC C9 C10 C11 C12 1.5530 105.85 -155.90 116.00 1.5351 IC C7 C12 *C11 CC11 1.5194 108.58 -123.00 111.88 1.5530 IC C10 C11 C12 C13 1.5300 116.00 167.75 110.42 1.5414 IC C10 C11 C7 C8 1.5300 99.46 43.93 105.86 1.5447 IC C11 C12 C13 C14 1.5351 110.42 -52.28 113.50 1.5626 IC CC11 C11 C12 C13 1.5530 111.88 -66.16 110.42 1.5414 IC CC11 C11 C7 C8 1.5530 111.12 -70.96 105.86 1.5447 IC C12 C13 C14 C15 1.5414 113.50 179.43 114.52 1.5524 IC C13 C14 C15 CC15 1.5626 114.52 -50.80 109.07 1.5522 IC C13 C14 C15 C16 1.5626 114.52 69.29 108.64 1.5574 IC C13 C14 C6 C7 1.5626 113.16 -48.42 109.31 1.5192 IC CC15 C15 C16 C17 1.5522 110.15 -68.75 114.54 1.5383 IC C14 C15 C16 C17 1.5524 108.64 171.83 114.54 1.5383 IC C14 C15 C3 C4 1.5524 111.86 7.71 123.46 1.3430 IC C15 C16 C17 C1 1.5574 114.54 -54.68 110.51 1.5312 IC C11 C9 *C10 C18 1.5300 105.85 126.88 114.22 1.5413 IC O1 C2 *C1 H1 1.4158 109.24 -119.02 109.53 1.1156 IC C2 C1 O1 HO1 1.5368 109.24 62.69 105.39 0.9593 IC C3 C1 *C2 H2 1.5153 111.80 121.88 109.11 1.1100 IC C3 C1 *C2 H2' 1.5153 111.80 -123.05 107.36 1.1142 IC C5 C3 *C4 H4 1.5019 123.84 177.13 119.55 1.1001 IC C6 C4 *C5 H5 1.5504 112.44 122.17 110.88 1.1114 IC C6 C4 *C5 H5' 1.5504 112.44 -119.69 109.16 1.1124 IC C7 C5 *C6 H6 1.5192 109.90 -119.58 108.19 1.1122 IC C8 C6 *C7 H7 1.5447 118.74 117.73 105.77 1.1205 IC C9 C7 *C8 H8 1.5418 103.72 117.51 109.61 1.1108 IC C9 C7 *C8 H8' 1.5418 103.72 -121.25 111.67 1.1078 IC C10 C8 *C9 H9 1.5530 105.45 118.45 109.64 1.1105 IC C10 C8 *C9 H9' 1.5530 105.45 -120.18 112.16 1.1085 IC C18 C9 *C10 H10 1.5413 114.22 119.69 107.07 1.1162 IC C7 C11 CC11 H111 1.5194 111.12 -178.60 110.01 1.1092 IC H111 C11 *CC1 H112 1.1092 110.01 118.82 111.63 1.1068 IC H111 C11 *CC1 H113 1.1092 110.01 -120.26 111.66 1.1075 IC C13 C11 *C12 H12 1.5414 110.42 122.09 109.96 1.1102 IC C13 C11 *C12 H12' 1.5414 110.42 -119.49 108.88 1.1120 IC C14 C12 *C13 H13 1.5626 113.50 121.59 107.14 1.1091 IC C14 C12 *C13 H13' 1.5626 113.50 -122.38 108.79 1.1098 IC C13 C6 *C14 H14 1.5626 113.16 113.80 104.59 1.1184 IC C3 C15 CC15 H151 1.5435 107.81 -172.81 110.68 1.1082 IC H151 C15 *CC1 H152 1.1082 110.68 118.52 111.71 1.1081 IC H151 C15 *CC1 H153 1.1082 110.68 -120.68 110.98 1.1094 IC C17 C15 *C16 H16 1.5383 114.54 122.43 109.27 1.1104 IC C17 C15 *C16 H16' 1.5383 114.54 -120.70 108.26 1.1134 IC C16 C1 *C17 H17 1.5383 110.51 121.12 109.37 1.1120 IC C16 C1 *C17 H17' 1.5383 110.51 -120.62 109.70 1.1111 !use hbuild for c18 hydrogens RESI CHM1 0.00 !cholesterol analog with only rings 1 and 2 !and the position 19 methyl ! atoms names after the comments correspond to the ! correct cholesterol nomenclature ! !ring 1 ! GROUP ATOM C1 CTL1 0.14 !c3 ATOM H1 HAL1 0.09 ATOM O1 OHL -0.66 ATOM HO1 HOL 0.43 ATOM C2 CTL2 -0.18 !c4 ATOM H2 HAL2 0.09 ATOM H2' HAL2 0.09 ATOM C3 CEL1 0.00 !c5 ATOM C15 CTL1 0.00 !c10 ATOM C16 CTL2 -0.18 !c1 ATOM H16 HAL2 0.09 ATOM H16' HAL2 0.09 ATOM C17 CTL2 -0.18 !c2 ATOM H17 HAL2 0.09 ATOM H17' HAL2 0.09 ATOM CC15 CTL3 -0.27 !c19, methyl at c10 ATOM H151 HAL3 0.09 ATOM H152 HAL3 0.09 ATOM H153 HAL3 0.09 !ring 2 ATOM C4 CEL1 -0.15 !c6 ATOM H4 HEL1 0.15 ATOM C5 CTL2 -0.18 !c7 ATOM H5 HAL2 0.09 ATOM H5' HAL2 0.09 ATOM C6 CTL2 -0.18 !c8 ATOM H6 HAL2 0.09 ATOM H6' HAL2 0.09 ATOM C14 CTL2 -0.18 !c9 ATOM H14 HAL2 0.09 ATOM H14' HAL2 0.09 BOND C1 C2 C2 C3 C3 C15 C15 C16 C16 C17 C17 C1 BOND C1 O1 O1 HO1 C1 H1 BOND C2 H2 C2 H2' BOND C15 CC15 CC15 H151 CC15 H152 CC15 H153 BOND C16 H16 C16 H16' BOND C17 H17 C17 H17' DOUB C3 C4 BOND C4 C5 C5 C6 C6 C14 C14 C15 BOND C4 H4 BOND C5 H5 C5 H5' BOND C6 H6 C6 H6' BOND C14 H14 C14 H14' IC C1 C2 C3 C15 0.0000 0.00 0.00 0.00 0.0000 IC C2 C3 C15 C16 0.0000 0.00 0.00 0.00 0.0000 IC C17 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 IC C2 C17 *C1 O1 0.0000 0.00 120.00 0.00 0.0000 IC C2 C17 *C1 H1 0.0000 0.00 -120.00 0.00 0.0000 IC C17 C1 O1 HO1 0.0000 0.00 180.00 0.00 0.0000 IC C3 C1 *C2 H2 0.0000 0.00 120.00 0.00 0.0000 IC C3 C1 *C2 H2' 0.0000 0.00 -120.00 0.00 0.0000 IC C1 C2 C3 C4 0.0000 0.00 180.00 0.00 0.0000 IC C2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000 IC C3 C4 C5 C6 0.0000 0.00 15.00 0.00 0.0000 IC C4 C5 C6 C14 0.0000 0.00 -45.00 0.00 0.0000 IC C14 C3 *C15 CC15 0.0000 0.00 -120.00 0.00 0.0000 IC C17 C15 *C16 H16 0.0000 0.00 120.00 0.00 0.0000 IC C17 C15 *C16 H16' 0.0000 0.00 -120.00 0.00 0.0000 IC C16 C1 *C17 H17 0.0000 0.00 120.00 0.00 0.0000 IC C16 C1 *C17 H17' 0.0000 0.00 -120.00 0.00 0.0000 IC C3 C15 CC15 H151 0.0000 0.00 180.00 0.00 0.0000 IC H151 C15 *CC15 H152 0.0000 0.00 120.00 0.00 0.0000 IC H151 C15 *CC15 H153 0.0000 0.00 -120.00 0.00 0.0000 IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 IC C6 C4 *C5 H5 0.0000 0.00 120.00 0.00 0.0000 IC C6 C4 *C5 H5' 0.0000 0.00 -120.00 0.00 0.0000 IC C14 C5 *C6 H6 0.0000 0.00 120.00 0.00 0.0000 IC C14 C5 *C6 H6' 0.0000 0.00 -120.00 0.00 0.0000 IC C6 C15 *C14 H14 0.0000 0.00 120.00 0.00 0.0000 IC C6 C15 *C14 H14' 0.0000 0.00 -120.00 0.00 0.0000 end read para card flex @app * cholesterol parameters * BONDS ! !V(bond) = Kb(b - b0)**2 ! !Kb: kcal/mole/A**2 !b0: A ! !atom type Kb b0 CEL1 CTL1 240.000 1.502 ! from CEL1 CTL2: sR12cc (c8-c39) ! 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 CTL1 CTL2 CEL1 32.00 112.20 !from CEL1 CTL2 CTL2 !all CEL1 containing terms will CTL2 CTL1 CEL1 32.00 112.20 !from CEL1 CTL2 CTL2 !involve the dR1 and dR2 terms CTL1 CTL1 CEL1 32.00 112.20 !from CEL1 CTL2 CTL2 CTL3 CTL1 CEL1 32.00 112.20 !from CEL1 CTL2 CTL2 CTL1 CEL1 CTL2 50.00 113.00 !guess FC, eq. angle to yield 360 deg sum CEL1 CEL1 CTL1 48.00 123.50 ! from CEL1 CEL1 CTL1 ! DIHEDRALS ! !V(dihedral) = Kchi(1 + cos(n(chi) - delta)) ! !Kchi: kcal/mole !n: multiplicity !delta: degrees ! !atom types Kchi n delta CTL1 CTL2 CEL1 CTL1 0.30 3 180.0 ! torR1 CTL2 CEL1 CTL1 CTL1 0.00 3 180.0 ! bR12 CTL2 CEL1 CTL1 CTL3 0.00 3 180.0 ! bR12 CTL2 CEL1 CTL1 CTL2 0.30 3 180.0 ! torR1 HAL2 CTL2 CEL1 CTL1 0.0300 3 0.0 ! CH2 wag and twist, from CEL1 CEL1 CTL2 HAL2 CEL1 CEL1 CTL2 CTL1 0.5000 1 180.0 ! torR2, CEL1 CEL1 CTL2 CTL2 CEL1 CEL1 CTL2 CTL1 1.3000 3 180.0 ! CEL1 CEL1 CTL1 CTL1 0.5000 1 180.0 ! torR2, CEL1 CEL1 CTL2 CTL2 CEL1 CEL1 CTL1 CTL1 1.3000 3 180.0 ! CEL1 CEL1 CTL1 CTL2 0.5000 1 180.0 ! bR12, CEL1 CEL1 CTL2 CTL2 CEL1 CEL1 CTL1 CTL2 1.3000 3 180.0 ! CEL1 CEL1 CTL1 CTL3 0.5000 1 180.0 ! bR13, rCH3, CEL1 CEL1 CTL2 CTL2 CEL1 CEL1 CTL1 CTL3 1.3000 3 180.0 ! HEL1 CEL1 CTL2 CTL1 0.00 3 0.0 ! wC9H, HEL1 CEL1 CTL2 CTL2 CTL2 CTL1 OHL HOL 0.9 1 0.00 ! hydroxyl mp2/6-31g* surface CTL2 CTL1 OHL HOL 0.3 3 0.00 ! possible conflict with protein end return