; Force field (FF) parameters for POPE (1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine) ; Use together with "forcefield.ff" (available at http://web.me.com/jambeck/lipids or ; on http://www.gromacs.org/Downloads/User_contributions/Force_fields) ; Can be used togther with the AMBER99SB/AMBER99SB-ILDN/AMBER03 FF for proteins ; ; For support/suggestions or whatever: joakim.jambeck@mmk.su.se/joakim.jambeck@gmail.com or lyuba.mmk.su.se ; ; !!!! MAKE SURE YOU CITE THE FOLLOWING REFERENCES WHEN USING THIS FORCE FIELD !!!! ; ; Joakim P. M. Jämbeck and Alexander P. Lyubertsev, "Derivation and Systematic Validation of ; a Refined All-Atom Force Field for Phosphatidylcholine Lipids", ; J. Phys. Chem. B, 2012, 116, 3164-3179 ; (also contains more details regarding the parameters) ; ; and ; ; Joakim P. M. Jämbeck and Alexander P. Lyubertsev, "An Extension and Further Validation of an All-Atomistic Force Field ; for Biological Membranes" ; J. Chem. Theory Comput., DOI: 10.1021/ct300342n ; ; A great portion of the bonded and nonbonded parameters comes from CHARMM36, so also cite: ; ; Jeffery B. Klauda, Richard M. Venable, J. Alfredo Freites, Joseph ; W. O’Connor, Douglas J. Tobias, Carlos Mondragon-Ramirez, Igor ; Vorobyov, Alexander D. MacKerell, Jr. and Richard W. Pastor "Update of ; the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six ; Lipid Types" J. Phys. Chem. B, 2010, 114 (23), pp 7830–7843 [ moleculetype ] ; Name nrexcl POPE 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 NH3L 1 POPE N 1 -0.29 14.007 2 HCL 1 POPE HN1 2 0.31 1.008 3 HCL 1 POPE HN2 3 0.31 1.008 4 HCL 1 POPE HN3 4 0.31 1.008 5 CTL2 1 POPE C12 5 0.05 12.011 6 HAL2 1 POPE H12A 6 0.03 1.008 7 HAL2 1 POPE H12B 7 0.03 1.008 8 CTL2 1 POPE C11 8 0.17 12.011 9 HAL2 1 POPE H11A 9 0.03 1.008 10 HAL2 1 POPE H11B 10 0.03 1.008 11 PL 1 POPE P 11 1.58 30.974 12 O2L 1 POPE O13 12 -0.86 15.9994 13 O2L 1 POPE O14 13 -0.86 15.9994 14 OSLP 1 POPE O11 14 -0.49 15.9994 15 OSLP 1 POPE O12 15 -0.49 15.9994 16 CTL2 1 POPE C1 16 -0.11 12.011 17 HAL2 1 POPE HA 17 0.07 1.008 18 HAL2 1 POPE HB 18 0.07 1.008 19 CTL1 1 POPE C2 19 0.48 12.011 20 HAL1 1 POPE HS 20 0.04 1.008 21 OSL 1 POPE O21 21 -0.47 15.9994 22 CL 1 POPE C21 22 0.79 12.011 23 OBL 1 POPE O22 23 -0.65 15.9994 24 CTL2 1 POPE C22 24 -0.06 12.011 25 HAL2 1 POPE H2R 25 0.03 1.008 26 HAL2 1 POPE H2S 26 0.03 1.008 27 CTL2 1 POPE C3 27 0.13 12.011 28 HAL2 1 POPE HX 28 0.06 1.008 29 HAL2 1 POPE HY 29 0.06 1.008 30 OSL 1 POPE O31 30 -0.47 15.9994 31 CL 1 POPE C31 31 0.79 12.011 32 OBL 1 POPE O32 32 -0.65 15.9994 33 CTL2 1 POPE C32 33 -0.06 12.011 34 HAL2 1 POPE H2X 34 0.03 1.008 35 HAL2 1 POPE H2Y 35 0.03 1.008 36 CTL2 1 POPE C23 36 0.00 12.011 37 HAL2 1 POPE H3R 37 0.00 1.008 38 HAL2 1 POPE H3S 38 0.00 1.008 39 CTL2 1 POPE C24 39 0.00 12.011 40 HAL2 1 POPE H4R 40 0.00 1.008 41 HAL2 1 POPE H4S 41 0.00 1.008 42 CTL2 1 POPE C25 42 0.00 12.011 43 HAL2 1 POPE H5R 43 0.00 1.008 44 HAL2 1 POPE H5S 44 0.00 1.008 45 CTL2 1 POPE C26 45 0.00 12.011 46 HAL2 1 POPE H6R 46 0.00 1.008 47 HAL2 1 POPE H6S 47 0.00 1.008 48 CTL2 1 POPE C27 48 0.00 12.011 49 HAL2 1 POPE H7R 49 0.00 1.008 50 HAL2 1 POPE H7S 50 0.00 1.008 51 CTL2 1 POPE C28 51 0.03 12.011 52 HAL2 1 POPE H8R 52 0.03 1.008 53 HAL2 1 POPE H8S 53 0.03 1.008 54 CEL1 1 POPE C29 54 -0.20 12.011 55 HEL1 1 POPE H91 55 0.11 1.008 56 CEL1 1 POPE C210 56 -0.20 12.011 57 HEL1 1 POPE H101 57 0.11 1.008 58 CTL2 1 POPE C211 58 0.03 12.011 59 HAL2 1 POPE H11R 59 0.03 1.008 60 HAL2 1 POPE H11S 60 0.03 1.008 61 CTL2 1 POPE C212 61 0.00 12.011 62 HAL2 1 POPE H12R 62 0.00 1.008 63 HAL2 1 POPE H12S 63 0.00 1.008 64 CTL2 1 POPE C213 64 0.00 12.011 65 HAL2 1 POPE H13R 65 0.00 1.008 66 HAL2 1 POPE H13S 66 0.00 1.008 67 CTL2 1 POPE C214 67 0.00 12.011 68 HAL2 1 POPE H14R 68 0.00 1.008 69 HAL2 1 POPE H14S 69 0.00 1.008 70 CTL2 1 POPE C215 70 0.00 12.011 71 HAL2 1 POPE H15R 71 0.00 1.008 72 HAL2 1 POPE H15S 72 0.00 1.008 73 CTL2 1 POPE C216 73 0.00 12.011 74 HAL2 1 POPE H16R 74 0.00 1.008 75 HAL2 1 POPE H16S 75 0.00 1.008 76 CTL2 1 POPE C217 76 0.047 12.011 77 HAL2 1 POPE H17R 77 -0.007 1.008 78 HAL2 1 POPE H17S 78 -0.007 1.008 79 CTL3 1 POPE C218 79 -0.081 12.011 80 HAL3 1 POPE H18R 80 0.016 1.008 81 HAL3 1 POPE H18S 81 0.016 1.008 82 HAL3 1 POPE H18T 82 0.016 1.008 83 CTL2 1 POPE C33 83 0.00 12.011 84 HAL2 1 POPE H3X 84 0.00 1.008 85 HAL2 1 POPE H3Y 85 0.00 1.008 86 CTL2 1 POPE C34 86 0.00 12.011 87 HAL2 1 POPE H4X 87 0.00 1.008 88 HAL2 1 POPE H4Y 88 0.00 1.008 89 CTL2 1 POPE C35 89 0.00 12.011 90 HAL2 1 POPE H5X 90 0.00 1.008 91 HAL2 1 POPE H5Y 91 0.00 1.008 92 CTL2 1 POPE C36 92 0.00 12.011 93 HAL2 1 POPE H6X 93 0.00 1.008 94 HAL2 1 POPE H6Y 94 0.00 1.008 95 CTL2 1 POPE C37 95 0.00 12.011 96 HAL2 1 POPE H7X 96 0.00 1.008 97 HAL2 1 POPE H7Y 97 0.00 1.008 98 CTL2 1 POPE C38 98 0.00 12.011 99 HAL2 1 POPE H8X 99 0.00 1.008 100 HAL2 1 POPE H8Y 100 0.00 1.008 101 CTL2 1 POPE C39 101 0.00 12.011 102 HAL2 1 POPE H9X 102 0.00 1.008 103 HAL2 1 POPE H9Y 103 0.00 1.008 104 CTL2 1 POPE C310 104 0.00 12.011 105 HAL2 1 POPE H10X 105 0.00 1.008 106 HAL2 1 POPE H10Y 106 0.00 1.008 107 CTL2 1 POPE C311 107 0.00 12.011 108 HAL2 1 POPE H11X 108 0.00 1.008 109 HAL2 1 POPE H11Y 109 0.00 1.008 110 CTL2 1 POPE C312 110 0.00 12.011 111 HAL2 1 POPE H12X 111 0.00 1.008 112 HAL2 1 POPE H12Y 112 0.00 1.008 113 CTL2 1 POPE C313 113 0.00 12.011 114 HAL2 1 POPE H13X 114 0.00 1.008 115 HAL2 1 POPE H13Y 115 0.00 1.008 116 CTL2 1 POPE C314 116 0.00 12.011 117 HAL2 1 POPE H14X 117 0.00 1.008 118 HAL2 1 POPE H14Y 118 0.00 1.008 119 CTL2 1 POPE C315 119 0.047 12.011 120 HAL2 1 POPE H15X 120 -0.007 1.008 121 HAL2 1 POPE H15Y 121 -0.007 1.008 122 CTL3 1 POPE C316 122 -0.081 12.011 123 HAL3 1 POPE H16X 123 0.016 1.008 124 HAL3 1 POPE H16Y 124 0.016 1.008 125 HAL3 1 POPE H16Z 125 0.016 1.008 [ bonds ] ; ai aj funct c0 c1 c2 c3 1 2 1 1 3 1 1 4 1 1 5 1 5 6 1 5 7 1 5 8 1 8 9 1 8 10 1 8 15 1 11 12 1 11 13 1 11 14 1 11 15 1 14 16 1 16 17 1 16 18 1 16 19 1 19 20 1 19 21 1 19 27 1 21 22 1 22 23 1 22 24 1 24 25 1 24 26 1 24 36 1 27 28 1 27 29 1 27 30 1 30 31 1 31 32 1 31 33 1 33 34 1 33 35 1 33 83 1 36 37 1 36 38 1 36 39 1 39 40 1 39 41 1 39 42 1 42 43 1 42 44 1 42 45 1 45 46 1 45 47 1 45 48 1 48 49 1 48 50 1 48 51 1 51 52 1 51 53 1 51 54 1 54 55 1 54 56 1 56 57 1 56 58 1 58 59 1 58 60 1 58 61 1 61 62 1 61 63 1 61 64 1 64 65 1 64 66 1 64 67 1 67 68 1 67 69 1 67 70 1 70 71 1 70 72 1 70 73 1 73 74 1 73 75 1 73 76 1 76 77 1 76 78 1 76 79 1 79 80 1 79 81 1 79 82 1 83 84 1 83 85 1 83 86 1 86 87 1 86 88 1 86 89 1 89 90 1 89 91 1 89 92 1 92 93 1 92 94 1 92 95 1 95 96 1 95 97 1 95 98 1 98 99 1 98 100 1 98 101 1 101 102 1 101 103 1 101 104 1 104 105 1 104 106 1 104 107 1 107 108 1 107 109 1 107 110 1 110 111 1 110 112 1 110 113 1 113 114 1 113 115 1 113 116 1 116 117 1 116 118 1 116 119 1 119 120 1 119 121 1 119 122 1 122 123 1 122 124 1 122 125 1 [ pairs ] ; ai aj funct c0 c1 c2 c3 1 9 1 1 10 1 1 15 1 2 6 1 2 7 1 2 8 1 3 6 1 3 7 1 3 8 1 4 6 1 4 7 1 4 8 1 5 11 1 6 9 1 6 10 1 6 15 1 7 9 1 7 10 1 7 15 1 8 12 1 8 13 1 8 14 1 9 11 1 10 11 1 11 17 1 11 18 1 11 19 1 12 16 1 13 16 1 14 20 1 14 21 1 14 27 1 15 16 1 16 22 1 16 28 1 16 29 1 16 30 1 17 20 1 17 21 1 17 27 1 18 20 1 18 21 1 18 27 1 19 23 1 19 24 1 19 31 1 20 22 1 20 28 1 20 29 1 20 30 1 21 25 1 21 26 1 21 28 1 21 29 1 21 30 1 21 36 1 22 27 1 22 37 1 22 38 1 22 39 1 23 25 1 23 26 1 23 36 1 24 40 1 24 41 1 24 42 1 25 37 1 25 38 1 25 39 1 26 37 1 26 38 1 26 39 1 27 32 1 27 33 1 28 31 1 29 31 1 30 34 1 30 35 1 30 83 1 31 84 1 31 85 1 31 86 1 32 34 1 32 35 1 32 83 1 33 87 1 33 88 1 33 89 1 34 84 1 34 85 1 34 86 1 35 84 1 35 85 1 35 86 1 36 43 1 36 44 1 36 45 1 37 40 1 37 41 1 37 42 1 38 40 1 38 41 1 38 42 1 39 46 1 39 47 1 39 48 1 40 43 1 40 44 1 40 45 1 41 43 1 41 44 1 41 45 1 42 49 1 42 50 1 42 51 1 43 46 1 43 47 1 43 48 1 44 46 1 44 47 1 44 48 1 45 52 1 45 53 1 45 54 1 46 49 1 46 50 1 46 51 1 47 49 1 47 50 1 47 51 1 48 55 1 48 56 1 49 52 1 49 53 1 49 54 1 50 52 1 50 53 1 50 54 1 51 57 1 51 58 1 52 55 1 52 56 1 53 55 1 53 56 1 54 59 1 54 60 1 54 61 1 55 57 1 55 58 1 56 62 1 56 63 1 56 64 1 57 59 1 57 60 1 57 61 1 58 65 1 58 66 1 58 67 1 59 62 1 59 63 1 59 64 1 60 62 1 60 63 1 60 64 1 61 68 1 61 69 1 61 70 1 62 65 1 62 66 1 62 67 1 63 65 1 63 66 1 63 67 1 64 71 1 64 72 1 64 73 1 65 68 1 65 69 1 65 70 1 66 68 1 66 69 1 66 70 1 67 74 1 67 75 1 67 76 1 68 71 1 68 72 1 68 73 1 69 71 1 69 72 1 69 73 1 70 77 1 70 78 1 70 79 1 71 74 1 71 75 1 71 76 1 72 74 1 72 75 1 72 76 1 73 80 1 73 81 1 73 82 1 74 77 1 74 78 1 74 79 1 75 77 1 75 78 1 75 79 1 77 80 1 77 81 1 77 82 1 78 80 1 78 81 1 78 82 1 83 90 1 83 91 1 83 92 1 84 87 1 84 88 1 84 89 1 85 87 1 85 88 1 85 89 1 86 93 1 86 94 1 86 95 1 87 90 1 87 91 1 87 92 1 88 90 1 88 91 1 88 92 1 89 96 1 89 97 1 89 98 1 90 93 1 90 94 1 90 95 1 91 93 1 91 94 1 91 95 1 92 99 1 92 100 1 92 101 1 93 96 1 93 97 1 93 98 1 94 96 1 94 97 1 94 98 1 95 102 1 95 103 1 95 104 1 96 99 1 96 100 1 96 101 1 97 99 1 97 100 1 97 101 1 98 105 1 98 106 1 98 107 1 99 102 1 99 103 1 99 104 1 100 102 1 100 103 1 100 104 1 101 108 1 101 109 1 101 110 1 102 105 1 102 106 1 102 107 1 103 105 1 103 106 1 103 107 1 104 111 1 104 112 1 104 113 1 105 108 1 105 109 1 105 110 1 106 108 1 106 109 1 106 110 1 107 114 1 107 115 1 107 116 1 108 111 1 108 112 1 108 113 1 109 111 1 109 112 1 109 113 1 110 117 1 110 118 1 110 119 1 111 114 1 111 115 1 111 116 1 112 114 1 112 115 1 112 116 1 113 120 1 113 121 1 113 122 1 114 117 1 114 118 1 114 119 1 115 117 1 115 118 1 115 119 1 116 123 1 116 124 1 116 125 1 117 120 1 117 121 1 117 122 1 118 120 1 118 121 1 118 122 1 120 123 1 120 124 1 120 125 1 121 123 1 121 124 1 121 125 1 [ angles ] ; ai aj ak funct c0 c1 c2 c3 2 1 3 5 2 1 4 5 2 1 5 5 3 1 4 5 3 1 5 5 4 1 5 5 1 5 6 5 1 5 7 5 1 5 8 5 6 5 7 5 6 5 8 5 7 5 8 5 5 8 9 5 5 8 10 5 5 8 15 5 9 8 10 5 9 8 15 5 10 8 15 5 12 11 13 5 12 11 14 5 12 11 15 5 13 11 14 5 13 11 15 5 14 11 15 5 11 14 16 5 8 15 11 5 14 16 17 5 14 16 18 5 14 16 19 5 17 16 18 5 17 16 19 5 18 16 19 5 16 19 20 5 16 19 21 5 16 19 27 5 20 19 21 5 20 19 27 5 21 19 27 5 19 21 22 5 21 22 23 5 21 22 24 5 23 22 24 5 22 24 25 5 22 24 26 5 22 24 36 5 25 24 26 5 25 24 36 5 26 24 36 5 19 27 28 5 19 27 29 5 19 27 30 5 28 27 29 5 28 27 30 5 29 27 30 5 27 30 31 5 30 31 32 5 30 31 33 5 32 31 33 5 31 33 34 5 31 33 35 5 31 33 83 5 34 33 35 5 34 33 83 5 35 33 83 5 24 36 37 5 24 36 38 5 24 36 39 5 37 36 38 5 37 36 39 5 38 36 39 5 36 39 40 5 36 39 41 5 36 39 42 5 40 39 41 5 40 39 42 5 41 39 42 5 39 42 43 5 39 42 44 5 39 42 45 5 43 42 44 5 43 42 45 5 44 42 45 5 42 45 46 5 42 45 47 5 42 45 48 5 46 45 47 5 46 45 48 5 47 45 48 5 45 48 49 5 45 48 50 5 45 48 51 5 49 48 50 5 49 48 51 5 50 48 51 5 48 51 52 5 48 51 53 5 48 51 54 5 52 51 53 5 52 51 54 5 53 51 54 5 51 54 55 5 51 54 56 5 55 54 56 5 54 56 57 5 54 56 58 5 57 56 58 5 56 58 59 5 56 58 60 5 56 58 61 5 59 58 60 5 59 58 61 5 60 58 61 5 58 61 62 5 58 61 63 5 58 61 64 5 62 61 63 5 62 61 64 5 63 61 64 5 61 64 65 5 61 64 66 5 61 64 67 5 65 64 66 5 65 64 67 5 66 64 67 5 64 67 68 5 64 67 69 5 64 67 70 5 68 67 69 5 68 67 70 5 69 67 70 5 67 70 71 5 67 70 72 5 67 70 73 5 71 70 72 5 71 70 73 5 72 70 73 5 70 73 74 5 70 73 75 5 70 73 76 5 74 73 75 5 74 73 76 5 75 73 76 5 73 76 77 5 73 76 78 5 73 76 79 5 77 76 78 5 77 76 79 5 78 76 79 5 76 79 80 5 76 79 81 5 76 79 82 5 80 79 81 5 80 79 82 5 81 79 82 5 33 83 84 5 33 83 85 5 33 83 86 5 84 83 85 5 84 83 86 5 85 83 86 5 83 86 87 5 83 86 88 5 83 86 89 5 87 86 88 5 87 86 89 5 88 86 89 5 86 89 90 5 86 89 91 5 86 89 92 5 90 89 91 5 90 89 92 5 91 89 92 5 89 92 93 5 89 92 94 5 89 92 95 5 93 92 94 5 93 92 95 5 94 92 95 5 92 95 96 5 92 95 97 5 92 95 98 5 96 95 97 5 96 95 98 5 97 95 98 5 95 98 99 5 95 98 100 5 95 98 101 5 99 98 100 5 99 98 101 5 100 98 101 5 98 101 102 5 98 101 103 5 98 101 104 5 102 101 103 5 102 101 104 5 103 101 104 5 101 104 105 5 101 104 106 5 101 104 107 5 105 104 106 5 105 104 107 5 106 104 107 5 104 107 108 5 104 107 109 5 104 107 110 5 108 107 109 5 108 107 110 5 109 107 110 5 107 110 111 5 107 110 112 5 107 110 113 5 111 110 112 5 111 110 113 5 112 110 113 5 110 113 114 5 110 113 115 5 110 113 116 5 114 113 115 5 114 113 116 5 115 113 116 5 113 116 117 5 113 116 118 5 113 116 119 5 117 116 118 5 117 116 119 5 118 116 119 5 116 119 120 5 116 119 121 5 116 119 122 5 120 119 121 5 120 119 122 5 121 119 122 5 119 122 123 5 119 122 124 5 119 122 125 5 123 122 124 5 123 122 125 5 124 122 125 5 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 c4 c5 2 1 5 6 9 2 1 5 7 9 2 1 5 8 9 3 1 5 6 9 3 1 5 7 9 3 1 5 8 9 4 1 5 6 9 4 1 5 7 9 4 1 5 8 9 1 5 8 9 9 1 5 8 10 9 1 5 8 15 9 6 5 8 9 9 6 5 8 10 9 6 5 8 15 9 7 5 8 9 9 7 5 8 10 9 7 5 8 15 9 5 8 15 11 9 9 8 15 11 9 10 8 15 11 9 12 11 14 16 9 13 11 14 16 9 15 11 14 16 9 12 11 15 8 9 13 11 15 8 9 14 11 15 8 9 11 14 16 17 9 11 14 16 18 9 11 14 16 19 9 14 16 19 20 9 14 16 19 21 9 14 16 19 27 9 17 16 19 20 9 17 16 19 21 9 17 16 19 27 9 18 16 19 20 9 18 16 19 21 9 18 16 19 27 9 16 19 21 22 9 20 19 21 22 9 27 19 21 22 9 16 19 27 28 9 16 19 27 29 9 16 19 27 30 9 20 19 27 28 9 20 19 27 29 9 20 19 27 30 9 21 19 27 28 9 21 19 27 29 9 21 19 27 30 9 19 21 22 23 9 19 21 22 24 9 21 22 24 25 9 21 22 24 26 9 21 22 24 36 9 23 22 24 25 9 23 22 24 26 9 23 22 24 36 9 22 24 36 37 9 22 24 36 38 9 22 24 36 39 9 25 24 36 37 9 25 24 36 38 9 25 24 36 39 9 26 24 36 37 9 26 24 36 38 9 26 24 36 39 9 19 27 30 31 9 28 27 30 31 9 29 27 30 31 9 27 30 31 32 9 27 30 31 33 9 30 31 33 34 9 30 31 33 35 9 30 31 33 83 9 32 31 33 34 9 32 31 33 35 9 32 31 33 83 9 31 33 83 84 9 31 33 83 85 9 31 33 83 86 9 34 33 83 84 9 34 33 83 85 9 34 33 83 86 9 35 33 83 84 9 35 33 83 85 9 35 33 83 86 9 24 36 39 40 9 24 36 39 41 9 24 36 39 42 9 37 36 39 40 9 37 36 39 41 9 37 36 39 42 9 38 36 39 40 9 38 36 39 41 9 38 36 39 42 9 36 39 42 43 9 36 39 42 44 9 36 39 42 45 9 40 39 42 43 9 40 39 42 44 9 40 39 42 45 9 41 39 42 43 9 41 39 42 44 9 41 39 42 45 9 39 42 45 46 9 39 42 45 47 9 39 42 45 48 9 43 42 45 46 9 43 42 45 47 9 43 42 45 48 9 44 42 45 46 9 44 42 45 47 9 44 42 45 48 9 42 45 48 49 9 42 45 48 50 9 42 45 48 51 9 46 45 48 49 9 46 45 48 50 9 46 45 48 51 9 47 45 48 49 9 47 45 48 50 9 47 45 48 51 9 45 48 51 52 9 45 48 51 53 9 45 48 51 54 9 49 48 51 52 9 49 48 51 53 9 49 48 51 54 9 50 48 51 52 9 50 48 51 53 9 50 48 51 54 9 48 51 54 55 9 48 51 54 56 9 52 51 54 55 9 52 51 54 56 9 53 51 54 55 9 53 51 54 56 9 51 54 56 57 9 51 54 56 58 9 55 54 56 57 9 55 54 56 58 9 54 56 58 59 9 54 56 58 60 9 54 56 58 61 9 57 56 58 59 9 57 56 58 60 9 57 56 58 61 9 56 58 61 62 9 56 58 61 63 9 56 58 61 64 9 59 58 61 62 9 59 58 61 63 9 59 58 61 64 9 60 58 61 62 9 60 58 61 63 9 60 58 61 64 9 58 61 64 65 9 58 61 64 66 9 58 61 64 67 9 62 61 64 65 9 62 61 64 66 9 62 61 64 67 9 63 61 64 65 9 63 61 64 66 9 63 61 64 67 9 61 64 67 68 9 61 64 67 69 9 61 64 67 70 9 65 64 67 68 9 65 64 67 69 9 65 64 67 70 9 66 64 67 68 9 66 64 67 69 9 66 64 67 70 9 64 67 70 71 9 64 67 70 72 9 64 67 70 73 9 68 67 70 71 9 68 67 70 72 9 68 67 70 73 9 69 67 70 71 9 69 67 70 72 9 69 67 70 73 9 67 70 73 74 9 67 70 73 75 9 67 70 73 76 9 71 70 73 74 9 71 70 73 75 9 71 70 73 76 9 72 70 73 74 9 72 70 73 75 9 72 70 73 76 9 70 73 76 77 9 70 73 76 78 9 70 73 76 79 9 74 73 76 77 9 74 73 76 78 9 74 73 76 79 9 75 73 76 77 9 75 73 76 78 9 75 73 76 79 9 73 76 79 80 9 73 76 79 81 9 73 76 79 82 9 77 76 79 80 9 77 76 79 81 9 77 76 79 82 9 78 76 79 80 9 78 76 79 81 9 78 76 79 82 9 33 83 86 87 9 33 83 86 88 9 33 83 86 89 9 84 83 86 87 9 84 83 86 88 9 84 83 86 89 9 85 83 86 87 9 85 83 86 88 9 85 83 86 89 9 83 86 89 90 9 83 86 89 91 9 83 86 89 92 9 87 86 89 90 9 87 86 89 91 9 87 86 89 92 9 88 86 89 90 9 88 86 89 91 9 88 86 89 92 9 86 89 92 93 9 86 89 92 94 9 86 89 92 95 9 90 89 92 93 9 90 89 92 94 9 90 89 92 95 9 91 89 92 93 9 91 89 92 94 9 91 89 92 95 9 89 92 95 96 9 89 92 95 97 9 89 92 95 98 9 93 92 95 96 9 93 92 95 97 9 93 92 95 98 9 94 92 95 96 9 94 92 95 97 9 94 92 95 98 9 92 95 98 99 9 92 95 98 100 9 92 95 98 101 9 96 95 98 99 9 96 95 98 100 9 96 95 98 101 9 97 95 98 99 9 97 95 98 100 9 97 95 98 101 9 95 98 101 102 9 95 98 101 103 9 95 98 101 104 9 99 98 101 102 9 99 98 101 103 9 99 98 101 104 9 100 98 101 102 9 100 98 101 103 9 100 98 101 104 9 98 101 104 105 9 98 101 104 106 9 98 101 104 107 9 102 101 104 105 9 102 101 104 106 9 102 101 104 107 9 103 101 104 105 9 103 101 104 106 9 103 101 104 107 9 101 104 107 108 9 101 104 107 109 9 101 104 107 110 9 105 104 107 108 9 105 104 107 109 9 105 104 107 110 9 106 104 107 108 9 106 104 107 109 9 106 104 107 110 9 104 107 110 111 9 104 107 110 112 9 104 107 110 113 9 108 107 110 111 9 108 107 110 112 9 108 107 110 113 9 109 107 110 111 9 109 107 110 112 9 109 107 110 113 9 107 110 113 114 9 107 110 113 115 9 107 110 113 116 9 111 110 113 114 9 111 110 113 115 9 111 110 113 116 9 112 110 113 114 9 112 110 113 115 9 112 110 113 116 9 110 113 116 117 9 110 113 116 118 9 110 113 116 119 9 114 113 116 117 9 114 113 116 118 9 114 113 116 119 9 115 113 116 117 9 115 113 116 118 9 115 113 116 119 9 113 116 119 120 9 113 116 119 121 9 113 116 119 122 9 117 116 119 120 9 117 116 119 121 9 117 116 119 122 9 118 116 119 120 9 118 116 119 121 9 118 116 119 122 9 116 119 122 123 9 116 119 122 124 9 116 119 122 125 9 120 119 122 123 9 120 119 122 124 9 120 119 122 125 9 121 119 122 123 9 121 119 122 124 9 121 119 122 125 9 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 22 21 24 23 2 31 30 33 32 2