; 'fake' gromacs topology generated from topotools. ; WARNING| the purpose of this topology is to allow using the |WARNING ; WARNING| analysis tools from gromacs for non gromacs data. |WARNING ; WARNING| it cannot be used for a simulation. |WARNING [ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 3 yes 0.5 0.5 [ atomtypes ] ; name bond_type mass charge ptype sigma epsilon C C 1.0 0.0 A 0.0 0.0 C1 C 1.0 0.0 A 0.0 0.0 C11 C 1.0 0.0 A 0.0 0.0 C12 C 1.0 0.0 A 0.0 0.0 C13 C 1.0 0.0 A 0.0 0.0 C14 C 1.0 0.0 A 0.0 0.0 C15 C 1.0 0.0 A 0.0 0.0 C2 C 1.0 0.0 A 0.0 0.0 C21 C 1.0 0.0 A 0.0 0.0 C210 C 1.0 0.0 A 0.0 0.0 C211 C 1.0 0.0 A 0.0 0.0 C212 C 1.0 0.0 A 0.0 0.0 C213 C 1.0 0.0 A 0.0 0.0 C214 C 1.0 0.0 A 0.0 0.0 C215 C 1.0 0.0 A 0.0 0.0 C216 C 1.0 0.0 A 0.0 0.0 C217 C 1.0 0.0 A 0.0 0.0 C218 C 1.0 0.0 A 0.0 0.0 C22 C 1.0 0.0 A 0.0 0.0 C23 C 1.0 0.0 A 0.0 0.0 C24 C 1.0 0.0 A 0.0 0.0 C25 C 1.0 0.0 A 0.0 0.0 C26 C 1.0 0.0 A 0.0 0.0 C27 C 1.0 0.0 A 0.0 0.0 C28 C 1.0 0.0 A 0.0 0.0 C29 C 1.0 0.0 A 0.0 0.0 C3 C 1.0 0.0 A 0.0 0.0 C31 C 1.0 0.0 A 0.0 0.0 C310 C 1.0 0.0 A 0.0 0.0 C311 C 1.0 0.0 A 0.0 0.0 C312 C 1.0 0.0 A 0.0 0.0 C313 C 1.0 0.0 A 0.0 0.0 C314 C 1.0 0.0 A 0.0 0.0 C315 C 1.0 0.0 A 0.0 0.0 C316 C 1.0 0.0 A 0.0 0.0 C32 C 1.0 0.0 A 0.0 0.0 C33 C 1.0 0.0 A 0.0 0.0 C34 C 1.0 0.0 A 0.0 0.0 C35 C 1.0 0.0 A 0.0 0.0 C36 C 1.0 0.0 A 0.0 0.0 C37 C 1.0 0.0 A 0.0 0.0 C38 C 1.0 0.0 A 0.0 0.0 C39 C 1.0 0.0 A 0.0 0.0 CA C 1.0 0.0 A 0.0 0.0 CAT C 1.0 0.0 A 0.0 0.0 CAY C 1.0 0.0 A 0.0 0.0 CB C 1.0 0.0 A 0.0 0.0 CD C 1.0 0.0 A 0.0 0.0 CD1 C 1.0 0.0 A 0.0 0.0 CD2 C 1.0 0.0 A 0.0 0.0 CE C 1.0 0.0 A 0.0 0.0 CE1 C 1.0 0.0 A 0.0 0.0 CE2 C 1.0 0.0 A 0.0 0.0 CG C 1.0 0.0 A 0.0 0.0 CG1 C 1.0 0.0 A 0.0 0.0 CG2 C 1.0 0.0 A 0.0 0.0 CLA C 1.0 0.0 A 0.0 0.0 CY C 1.0 0.0 A 0.0 0.0 CZ C 1.0 0.0 A 0.0 0.0 H1 C 1.0 0.0 A 0.0 0.0 H101 C 1.0 0.0 A 0.0 0.0 H10X C 1.0 0.0 A 0.0 0.0 H10Y C 1.0 0.0 A 0.0 0.0 H11A C 1.0 0.0 A 0.0 0.0 H11B C 1.0 0.0 A 0.0 0.0 H11R C 1.0 0.0 A 0.0 0.0 H11S C 1.0 0.0 A 0.0 0.0 H11X C 1.0 0.0 A 0.0 0.0 H11Y C 1.0 0.0 A 0.0 0.0 H12A C 1.0 0.0 A 0.0 0.0 H12B C 1.0 0.0 A 0.0 0.0 H12R C 1.0 0.0 A 0.0 0.0 H12S C 1.0 0.0 A 0.0 0.0 H12X C 1.0 0.0 A 0.0 0.0 H12Y C 1.0 0.0 A 0.0 0.0 H13A C 1.0 0.0 A 0.0 0.0 H13B C 1.0 0.0 A 0.0 0.0 H13C C 1.0 0.0 A 0.0 0.0 H13R C 1.0 0.0 A 0.0 0.0 H13S C 1.0 0.0 A 0.0 0.0 H13X C 1.0 0.0 A 0.0 0.0 H13Y C 1.0 0.0 A 0.0 0.0 H14A C 1.0 0.0 A 0.0 0.0 H14B C 1.0 0.0 A 0.0 0.0 H14C C 1.0 0.0 A 0.0 0.0 H14R C 1.0 0.0 A 0.0 0.0 H14S C 1.0 0.0 A 0.0 0.0 H14X C 1.0 0.0 A 0.0 0.0 H14Y C 1.0 0.0 A 0.0 0.0 H15A C 1.0 0.0 A 0.0 0.0 H15B C 1.0 0.0 A 0.0 0.0 H15C C 1.0 0.0 A 0.0 0.0 H15R C 1.0 0.0 A 0.0 0.0 H15S C 1.0 0.0 A 0.0 0.0 H15X C 1.0 0.0 A 0.0 0.0 H15Y C 1.0 0.0 A 0.0 0.0 H16R C 1.0 0.0 A 0.0 0.0 H16S C 1.0 0.0 A 0.0 0.0 H16X C 1.0 0.0 A 0.0 0.0 H16Y C 1.0 0.0 A 0.0 0.0 H16Z C 1.0 0.0 A 0.0 0.0 H17R C 1.0 0.0 A 0.0 0.0 H17S C 1.0 0.0 A 0.0 0.0 H18R C 1.0 0.0 A 0.0 0.0 H18S C 1.0 0.0 A 0.0 0.0 H18T C 1.0 0.0 A 0.0 0.0 H2 C 1.0 0.0 A 0.0 0.0 H2R C 1.0 0.0 A 0.0 0.0 H2S C 1.0 0.0 A 0.0 0.0 H2X C 1.0 0.0 A 0.0 0.0 H2Y C 1.0 0.0 A 0.0 0.0 H3R C 1.0 0.0 A 0.0 0.0 H3S C 1.0 0.0 A 0.0 0.0 H3X C 1.0 0.0 A 0.0 0.0 H3Y C 1.0 0.0 A 0.0 0.0 H4R C 1.0 0.0 A 0.0 0.0 H4S C 1.0 0.0 A 0.0 0.0 H4X C 1.0 0.0 A 0.0 0.0 H4Y C 1.0 0.0 A 0.0 0.0 H5R C 1.0 0.0 A 0.0 0.0 H5S C 1.0 0.0 A 0.0 0.0 H5X C 1.0 0.0 A 0.0 0.0 H5Y C 1.0 0.0 A 0.0 0.0 H6R C 1.0 0.0 A 0.0 0.0 H6S C 1.0 0.0 A 0.0 0.0 H6X C 1.0 0.0 A 0.0 0.0 H6Y C 1.0 0.0 A 0.0 0.0 H7R C 1.0 0.0 A 0.0 0.0 H7S C 1.0 0.0 A 0.0 0.0 H7X C 1.0 0.0 A 0.0 0.0 H7Y C 1.0 0.0 A 0.0 0.0 H8R C 1.0 0.0 A 0.0 0.0 H8S C 1.0 0.0 A 0.0 0.0 H8X C 1.0 0.0 A 0.0 0.0 H8Y C 1.0 0.0 A 0.0 0.0 H91 C 1.0 0.0 A 0.0 0.0 H9X C 1.0 0.0 A 0.0 0.0 H9Y C 1.0 0.0 A 0.0 0.0 HA C 1.0 0.0 A 0.0 0.0 HA1 C 1.0 0.0 A 0.0 0.0 HA2 C 1.0 0.0 A 0.0 0.0 HB C 1.0 0.0 A 0.0 0.0 HB1 C 1.0 0.0 A 0.0 0.0 HB2 C 1.0 0.0 A 0.0 0.0 HB3 C 1.0 0.0 A 0.0 0.0 HD1 C 1.0 0.0 A 0.0 0.0 HD11 C 1.0 0.0 A 0.0 0.0 HD12 C 1.0 0.0 A 0.0 0.0 HD13 C 1.0 0.0 A 0.0 0.0 HD2 C 1.0 0.0 A 0.0 0.0 HD21 C 1.0 0.0 A 0.0 0.0 HD22 C 1.0 0.0 A 0.0 0.0 HD23 C 1.0 0.0 A 0.0 0.0 HD3 C 1.0 0.0 A 0.0 0.0 HE1 C 1.0 0.0 A 0.0 0.0 HE2 C 1.0 0.0 A 0.0 0.0 HE3 C 1.0 0.0 A 0.0 0.0 HG C 1.0 0.0 A 0.0 0.0 HG1 C 1.0 0.0 A 0.0 0.0 HG11 C 1.0 0.0 A 0.0 0.0 HG12 C 1.0 0.0 A 0.0 0.0 HG13 C 1.0 0.0 A 0.0 0.0 HG2 C 1.0 0.0 A 0.0 0.0 HG21 C 1.0 0.0 A 0.0 0.0 HG22 C 1.0 0.0 A 0.0 0.0 HG23 C 1.0 0.0 A 0.0 0.0 HN C 1.0 0.0 A 0.0 0.0 HNT C 1.0 0.0 A 0.0 0.0 HS C 1.0 0.0 A 0.0 0.0 HT1 C 1.0 0.0 A 0.0 0.0 HT2 C 1.0 0.0 A 0.0 0.0 HT3 C 1.0 0.0 A 0.0 0.0 HX C 1.0 0.0 A 0.0 0.0 HY C 1.0 0.0 A 0.0 0.0 HY1 C 1.0 0.0 A 0.0 0.0 HY2 C 1.0 0.0 A 0.0 0.0 HY3 C 1.0 0.0 A 0.0 0.0 HZ C 1.0 0.0 A 0.0 0.0 HZ1 C 1.0 0.0 A 0.0 0.0 HZ2 C 1.0 0.0 A 0.0 0.0 HZ3 C 1.0 0.0 A 0.0 0.0 N C 1.0 0.0 A 0.0 0.0 NT C 1.0 0.0 A 0.0 0.0 NZ C 1.0 0.0 A 0.0 0.0 O C 1.0 0.0 A 0.0 0.0 O11 C 1.0 0.0 A 0.0 0.0 O12 C 1.0 0.0 A 0.0 0.0 O13 C 1.0 0.0 A 0.0 0.0 O14 C 1.0 0.0 A 0.0 0.0 O21 C 1.0 0.0 A 0.0 0.0 O22 C 1.0 0.0 A 0.0 0.0 O31 C 1.0 0.0 A 0.0 0.0 O32 C 1.0 0.0 A 0.0 0.0 OD1 C 1.0 0.0 A 0.0 0.0 OD2 C 1.0 0.0 A 0.0 0.0 OE1 C 1.0 0.0 A 0.0 0.0 OE2 C 1.0 0.0 A 0.0 0.0 OH2 C 1.0 0.0 A 0.0 0.0 OY C 1.0 0.0 A 0.0 0.0 P C 1.0 0.0 A 0.0 0.0 SD C 1.0 0.0 A 0.0 0.0 SG C 1.0 0.0 A 0.0 0.0 [ bondtypes ] ; i j func b0 kb C C 1 0.13 1000.0 ; totally bogus [ angletypes ] ; i j k func th0 cth C C C 1 109.500 100.0 ; totally bogus [ dihedraltypes ] ; i j k l func coefficients C C C C 1 0.0 3 10.0 ; totally bogus [ moleculetype ] ; Name nrexcl molecule0 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 N 1 POPC N 1 0.0000 14.0067 2 C12 1 POPC C12 2 0.0000 12.0107 3 C13 1 POPC C13 2 0.0000 12.0107 4 C14 1 POPC C14 3 0.0000 12.0107 5 C15 1 POPC C15 3 0.0000 12.0107 6 H12A 1 POPC H12A 4 0.0000 1.0079 7 H12B 1 POPC H12B 4 0.0000 1.0079 8 H13A 1 POPC H13A 5 0.0000 1.0079 9 H13B 1 POPC H13B 5 0.0000 1.0079 10 H13C 1 POPC H13C 6 0.0000 1.0079 11 H14A 1 POPC H14A 6 0.0000 1.0079 12 H14B 1 POPC H14B 7 0.0000 1.0079 13 H14C 1 POPC H14C 7 0.0000 1.0079 14 H15A 1 POPC H15A 8 0.0000 1.0079 15 H15B 1 POPC H15B 8 0.0000 1.0079 16 H15C 1 POPC H15C 9 0.0000 1.0079 17 C11 1 POPC C11 9 0.0000 12.0107 18 H11A 1 POPC H11A 10 0.0000 1.0079 19 H11B 1 POPC H11B 10 0.0000 1.0079 20 P 1 POPC P 11 0.0000 30.9738 21 O13 1 POPC O13 11 0.0000 15.9994 22 O14 1 POPC O14 12 0.0000 15.9994 23 O12 1 POPC O12 12 0.0000 15.9994 24 O11 1 POPC O11 13 0.0000 15.9994 25 C1 1 POPC C1 13 0.0000 12.0107 26 HA 1 POPC HA 14 0.0000 1.0079 27 HB 1 POPC HB 14 0.0000 1.0079 28 C2 1 POPC C2 15 0.0000 12.0107 29 HS 1 POPC HS 15 0.0000 1.0079 30 O21 1 POPC O21 16 0.0000 15.9994 31 C21 1 POPC C21 16 0.0000 12.0107 32 O22 1 POPC O22 17 0.0000 15.9994 33 C22 1 POPC C22 17 0.0000 12.0107 34 H2R 1 POPC H2R 18 0.0000 1.0079 35 H2S 1 POPC H2S 18 0.0000 1.0079 36 C3 1 POPC C3 19 0.0000 12.0107 37 HX 1 POPC HX 19 0.0000 1.0079 38 HY 1 POPC HY 20 0.0000 1.0079 39 O31 1 POPC O31 20 0.0000 15.9994 40 C31 1 POPC C31 21 0.0000 12.0107 41 O32 1 POPC O32 21 0.0000 15.9994 42 C32 1 POPC C32 22 0.0000 12.0107 43 H2X 1 POPC H2X 22 0.0000 1.0079 44 H2Y 1 POPC H2Y 23 0.0000 1.0079 45 C23 1 POPC C23 23 0.0000 12.0107 46 H3R 1 POPC H3R 24 0.0000 1.0079 47 H3S 1 POPC H3S 24 0.0000 1.0079 48 C24 1 POPC C24 25 0.0000 12.0107 49 H4R 1 POPC H4R 25 0.0000 1.0079 50 H4S 1 POPC H4S 26 0.0000 1.0079 51 C25 1 POPC C25 26 0.0000 12.0107 52 H5R 1 POPC H5R 27 0.0000 1.0079 53 H5S 1 POPC H5S 27 0.0000 1.0079 54 C26 1 POPC C26 28 0.0000 12.0107 55 H6R 1 POPC H6R 28 0.0000 1.0079 56 H6S 1 POPC H6S 29 0.0000 1.0079 57 C27 1 POPC C27 29 0.0000 12.0107 58 H7R 1 POPC H7R 30 0.0000 1.0079 59 H7S 1 POPC H7S 30 0.0000 1.0079 60 C28 1 POPC C28 31 0.0000 12.0107 61 H8R 1 POPC H8R 31 0.0000 1.0079 62 H8S 1 POPC H8S 32 0.0000 1.0079 63 C29 1 POPC C29 32 0.0000 12.0107 64 H91 1 POPC H91 33 0.0000 1.0079 65 C210 1 POPC C210 33 0.0000 12.0107 66 H101 1 POPC H101 34 0.0000 1.0079 67 C211 1 POPC C211 34 0.0000 12.0107 68 H11R 1 POPC H11R 35 0.0000 1.0079 69 H11S 1 POPC H11S 35 0.0000 1.0079 70 C212 1 POPC C212 36 0.0000 12.0107 71 H12R 1 POPC H12R 36 0.0000 1.0079 72 H12S 1 POPC H12S 37 0.0000 1.0079 73 C213 1 POPC C213 37 0.0000 12.0107 74 H13R 1 POPC H13R 38 0.0000 1.0079 75 H13S 1 POPC H13S 38 0.0000 1.0079 76 C214 1 POPC C214 39 0.0000 12.0107 77 H14R 1 POPC H14R 39 0.0000 1.0079 78 H14S 1 POPC H14S 40 0.0000 1.0079 79 C215 1 POPC C215 40 0.0000 12.0107 80 H15R 1 POPC H15R 41 0.0000 1.0079 81 H15S 1 POPC H15S 41 0.0000 1.0079 82 C216 1 POPC C216 42 0.0000 12.0107 83 H16R 1 POPC H16R 42 0.0000 1.0079 84 H16S 1 POPC H16S 43 0.0000 1.0079 85 C217 1 POPC C217 43 0.0000 12.0107 86 H17R 1 POPC H17R 44 0.0000 1.0079 87 H17S 1 POPC H17S 44 0.0000 1.0079 88 C218 1 POPC C218 45 0.0000 12.0107 89 H18R 1 POPC H18R 45 0.0000 1.0079 90 H18S 1 POPC H18S 46 0.0000 1.0079 91 H18T 1 POPC H18T 46 0.0000 1.0079 92 C33 1 POPC C33 47 0.0000 12.0107 93 H3X 1 POPC H3X 47 0.0000 1.0079 94 H3Y 1 POPC H3Y 48 0.0000 1.0079 95 C34 1 POPC C34 48 0.0000 12.0107 96 H4X 1 POPC H4X 49 0.0000 1.0079 97 H4Y 1 POPC H4Y 49 0.0000 1.0079 98 C35 1 POPC C35 50 0.0000 12.0107 99 H5X 1 POPC H5X 50 0.0000 1.0079 100 H5Y 1 POPC H5Y 51 0.0000 1.0079 101 C36 1 POPC C36 51 0.0000 12.0107 102 H6X 1 POPC H6X 52 0.0000 1.0079 103 H6Y 1 POPC H6Y 52 0.0000 1.0079 104 C37 1 POPC C37 53 0.0000 12.0107 105 H7X 1 POPC H7X 53 0.0000 1.0079 106 H7Y 1 POPC H7Y 54 0.0000 1.0079 107 C38 1 POPC C38 54 0.0000 12.0107 108 H8X 1 POPC H8X 55 0.0000 1.0079 109 H8Y 1 POPC H8Y 55 0.0000 1.0079 110 C39 1 POPC C39 56 0.0000 12.0107 111 H9X 1 POPC H9X 56 0.0000 1.0079 112 H9Y 1 POPC H9Y 57 0.0000 1.0079 113 C310 1 POPC C310 57 0.0000 12.0107 114 H10X 1 POPC H10X 58 0.0000 1.0079 115 H10Y 1 POPC H10Y 58 0.0000 1.0079 116 C311 1 POPC C311 59 0.0000 12.0107 117 H11X 1 POPC H11X 59 0.0000 1.0079 118 H11Y 1 POPC H11Y 60 0.0000 1.0079 119 C312 1 POPC C312 60 0.0000 12.0107 120 H12X 1 POPC H12X 61 0.0000 1.0079 121 H12Y 1 POPC H12Y 61 0.0000 1.0079 122 C313 1 POPC C313 62 0.0000 12.0107 123 H13X 1 POPC H13X 62 0.0000 1.0079 124 H13Y 1 POPC H13Y 63 0.0000 1.0079 125 C314 1 POPC C314 63 0.0000 12.0107 126 H14X 1 POPC H14X 64 0.0000 1.0079 127 H14Y 1 POPC H14Y 64 0.0000 1.0079 128 C315 1 POPC C315 65 0.0000 12.0107 129 H15X 1 POPC H15X 65 0.0000 1.0079 130 H15Y 1 POPC H15Y 66 0.0000 1.0079 131 C316 1 POPC C316 66 0.0000 12.0107 132 H16X 1 POPC H16X 67 0.0000 1.0079 133 H16Y 1 POPC H16Y 67 0.0000 1.0079 134 H16Z 1 POPC H16Z 68 0.0000 1.0079 [ bonds ] ; i j func 1 5 1 1 3 1 1 2 1 1 4 1 2 6 1 2 7 1 2 17 1 3 8 1 3 9 1 3 10 1 4 12 1 4 13 1 4 11 1 5 14 1 5 16 1 5 15 1 17 18 1 17 19 1 17 23 1 20 21 1 20 22 1 20 23 1 20 24 1 24 25 1 25 28 1 25 26 1 25 27 1 28 29 1 28 30 1 28 36 1 30 31 1 31 32 1 31 33 1 33 45 1 33 34 1 33 35 1 36 38 1 36 39 1 36 37 1 39 40 1 40 42 1 40 41 1 42 43 1 42 44 1 42 92 1 45 48 1 45 46 1 45 47 1 48 50 1 48 49 1 48 51 1 51 52 1 51 53 1 51 54 1 54 57 1 54 55 1 54 56 1 57 60 1 57 59 1 57 58 1 60 62 1 60 63 1 60 61 1 63 65 1 63 64 1 65 66 1 65 67 1 67 70 1 67 68 1 67 69 1 70 72 1 70 71 1 70 73 1 73 75 1 73 74 1 73 76 1 76 78 1 76 79 1 76 77 1 79 82 1 79 80 1 79 81 1 82 83 1 82 85 1 82 84 1 85 88 1 85 86 1 85 87 1 88 90 1 88 89 1 88 91 1 92 94 1 92 93 1 92 95 1 95 98 1 95 97 1 95 96 1 98 101 1 98 99 1 98 100 1 101 102 1 101 103 1 101 104 1 104 105 1 104 106 1 104 107 1 107 109 1 107 110 1 107 108 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 1 119 121 1 119 122 1 119 120 1 122 123 1 122 124 1 122 125 1 125 127 1 125 128 1 125 126 1 128 130 1 128 129 1 128 131 1 131 132 1 131 133 1 131 134 1 [ moleculetype ] ; Name nrexcl molecule1 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 OH2 1 TIP3 OH2 1 0.0000 15.9994 2 H1 1 TIP3 H1 2 0.0000 1.0079 3 H2 1 TIP3 H2 2 0.0000 1.0079 [ bonds ] ; i j func 1 2 1 1 3 1 [ moleculetype ] ; Name nrexcl molecule2 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 CAY 1 LYS CAY 1 0.0000 12.0107 2 HY1 1 LYS HY1 2 0.0000 1.0079 3 HY2 1 LYS HY2 2 0.0000 1.0079 4 HY3 1 LYS HY3 3 0.0000 1.0079 5 CY 1 LYS CY 3 0.0000 12.0107 6 OY 1 LYS OY 4 0.0000 15.9994 7 N 1 LYS N 4 0.0000 14.0067 8 HN 1 LYS HN 5 0.0000 1.0079 9 CA 1 LYS CA 5 0.0000 12.0107 10 HA 1 LYS HA 6 0.0000 1.0079 11 CB 1 LYS CB 6 0.0000 12.0107 12 HB1 1 LYS HB1 7 0.0000 1.0079 13 HB2 1 LYS HB2 7 0.0000 1.0079 14 CG 1 LYS CG 8 0.0000 12.0107 15 HG1 1 LYS HG1 8 0.0000 1.0079 16 HG2 1 LYS HG2 9 0.0000 1.0079 17 CD 1 LYS CD 9 0.0000 12.0107 18 HD1 1 LYS HD1 10 0.0000 1.0079 19 HD2 1 LYS HD2 10 0.0000 1.0079 20 CE 1 LYS CE 11 0.0000 12.0107 21 HE1 1 LYS HE1 11 0.0000 1.0079 22 HE2 1 LYS HE2 12 0.0000 1.0079 23 NZ 1 LYS NZ 12 0.0000 14.0067 24 HZ1 1 LYS HZ1 13 0.0000 1.0079 25 HZ2 1 LYS HZ2 13 0.0000 1.0079 26 HZ3 1 LYS HZ3 14 0.0000 1.0079 27 C 1 LYS C 14 0.0000 12.0107 28 O 1 LYS O 15 0.0000 15.9994 29 N 2 MET N 15 0.0000 14.0067 30 HN 2 MET HN 16 0.0000 1.0079 31 CA 2 MET CA 16 0.0000 12.0107 32 HA 2 MET HA 17 0.0000 1.0079 33 CB 2 MET CB 17 0.0000 12.0107 34 HB1 2 MET HB1 18 0.0000 1.0079 35 HB2 2 MET HB2 18 0.0000 1.0079 36 CG 2 MET CG 19 0.0000 12.0107 37 HG1 2 MET HG1 19 0.0000 1.0079 38 HG2 2 MET HG2 20 0.0000 1.0079 39 SD 2 MET SD 20 0.0000 32.0650 40 CE 2 MET CE 21 0.0000 12.0107 41 HE1 2 MET HE1 21 0.0000 1.0079 42 HE2 2 MET HE2 22 0.0000 1.0079 43 HE3 2 MET HE3 22 0.0000 1.0079 44 C 2 MET C 23 0.0000 12.0107 45 O 2 MET O 23 0.0000 15.9994 46 N 3 LYS N 24 0.0000 14.0067 47 HN 3 LYS HN 24 0.0000 1.0079 48 CA 3 LYS CA 25 0.0000 12.0107 49 HA 3 LYS HA 25 0.0000 1.0079 50 CB 3 LYS CB 26 0.0000 12.0107 51 HB1 3 LYS HB1 26 0.0000 1.0079 52 HB2 3 LYS HB2 27 0.0000 1.0079 53 CG 3 LYS CG 27 0.0000 12.0107 54 HG1 3 LYS HG1 28 0.0000 1.0079 55 HG2 3 LYS HG2 28 0.0000 1.0079 56 CD 3 LYS CD 29 0.0000 12.0107 57 HD1 3 LYS HD1 29 0.0000 1.0079 58 HD2 3 LYS HD2 30 0.0000 1.0079 59 CE 3 LYS CE 30 0.0000 12.0107 60 HE1 3 LYS HE1 31 0.0000 1.0079 61 HE2 3 LYS HE2 31 0.0000 1.0079 62 NZ 3 LYS NZ 32 0.0000 14.0067 63 HZ1 3 LYS HZ1 32 0.0000 1.0079 64 HZ2 3 LYS HZ2 33 0.0000 1.0079 65 HZ3 3 LYS HZ3 33 0.0000 1.0079 66 C 3 LYS C 34 0.0000 12.0107 67 O 3 LYS O 34 0.0000 15.9994 68 N 4 ALA N 35 0.0000 14.0067 69 HN 4 ALA HN 35 0.0000 1.0079 70 CA 4 ALA CA 36 0.0000 12.0107 71 HA 4 ALA HA 36 0.0000 1.0079 72 CB 4 ALA CB 37 0.0000 12.0107 73 HB1 4 ALA HB1 37 0.0000 1.0079 74 HB2 4 ALA HB2 38 0.0000 1.0079 75 HB3 4 ALA HB3 38 0.0000 1.0079 76 C 4 ALA C 39 0.0000 12.0107 77 O 4 ALA O 39 0.0000 15.9994 78 N 5 VAL N 40 0.0000 14.0067 79 HN 5 VAL HN 40 0.0000 1.0079 80 CA 5 VAL CA 41 0.0000 12.0107 81 HA 5 VAL HA 41 0.0000 1.0079 82 CB 5 VAL CB 42 0.0000 12.0107 83 HB 5 VAL HB 42 0.0000 1.0079 84 CG1 5 VAL CG1 43 0.0000 12.0107 85 HG11 5 VAL HG11 43 0.0000 1.0079 86 HG12 5 VAL HG12 44 0.0000 1.0079 87 HG13 5 VAL HG13 44 0.0000 1.0079 88 CG2 5 VAL CG2 45 0.0000 12.0107 89 HG21 5 VAL HG21 45 0.0000 1.0079 90 HG22 5 VAL HG22 46 0.0000 1.0079 91 HG23 5 VAL HG23 46 0.0000 1.0079 92 C 5 VAL C 47 0.0000 12.0107 93 O 5 VAL O 47 0.0000 15.9994 94 N 6 MET N 48 0.0000 14.0067 95 HN 6 MET HN 48 0.0000 1.0079 96 CA 6 MET CA 49 0.0000 12.0107 97 HA 6 MET HA 49 0.0000 1.0079 98 CB 6 MET CB 50 0.0000 12.0107 99 HB1 6 MET HB1 50 0.0000 1.0079 100 HB2 6 MET HB2 51 0.0000 1.0079 101 CG 6 MET CG 51 0.0000 12.0107 102 HG1 6 MET HG1 52 0.0000 1.0079 103 HG2 6 MET HG2 52 0.0000 1.0079 104 SD 6 MET SD 53 0.0000 32.0650 105 CE 6 MET CE 53 0.0000 12.0107 106 HE1 6 MET HE1 54 0.0000 1.0079 107 HE2 6 MET HE2 54 0.0000 1.0079 108 HE3 6 MET HE3 55 0.0000 1.0079 109 C 6 MET C 55 0.0000 12.0107 110 O 6 MET O 56 0.0000 15.9994 111 N 7 ILE N 56 0.0000 14.0067 112 HN 7 ILE HN 57 0.0000 1.0079 113 CA 7 ILE CA 57 0.0000 12.0107 114 HA 7 ILE HA 58 0.0000 1.0079 115 CB 7 ILE CB 58 0.0000 12.0107 116 HB 7 ILE HB 59 0.0000 1.0079 117 CG2 7 ILE CG2 59 0.0000 12.0107 118 HG21 7 ILE HG21 60 0.0000 1.0079 119 HG22 7 ILE HG22 60 0.0000 1.0079 120 HG23 7 ILE HG23 61 0.0000 1.0079 121 CG1 7 ILE CG1 61 0.0000 12.0107 122 HG11 7 ILE HG11 62 0.0000 1.0079 123 HG12 7 ILE HG12 62 0.0000 1.0079 124 CD 7 ILE CD 63 0.0000 12.0107 125 HD1 7 ILE HD1 63 0.0000 1.0079 126 HD2 7 ILE HD2 64 0.0000 1.0079 127 HD3 7 ILE HD3 64 0.0000 1.0079 128 C 7 ILE C 65 0.0000 12.0107 129 O 7 ILE O 65 0.0000 15.9994 130 N 8 GLY N 66 0.0000 14.0067 131 HN 8 GLY HN 66 0.0000 1.0079 132 CA 8 GLY CA 67 0.0000 12.0107 133 HA1 8 GLY HA1 67 0.0000 1.0079 134 HA2 8 GLY HA2 68 0.0000 1.0079 135 C 8 GLY C 68 0.0000 12.0107 136 O 8 GLY O 69 0.0000 15.9994 137 N 9 ALA N 69 0.0000 14.0067 138 HN 9 ALA HN 70 0.0000 1.0079 139 CA 9 ALA CA 70 0.0000 12.0107 140 HA 9 ALA HA 71 0.0000 1.0079 141 CB 9 ALA CB 71 0.0000 12.0107 142 HB1 9 ALA HB1 72 0.0000 1.0079 143 HB2 9 ALA HB2 72 0.0000 1.0079 144 HB3 9 ALA HB3 73 0.0000 1.0079 145 C 9 ALA C 73 0.0000 12.0107 146 O 9 ALA O 74 0.0000 15.9994 147 N 10 CYS N 74 0.0000 14.0067 148 HN 10 CYS HN 75 0.0000 1.0079 149 CA 10 CYS CA 75 0.0000 12.0107 150 HA 10 CYS HA 76 0.0000 1.0079 151 CB 10 CYS CB 76 0.0000 12.0107 152 HB1 10 CYS HB1 77 0.0000 1.0079 153 HB2 10 CYS HB2 77 0.0000 1.0079 154 SG 10 CYS SG 78 0.0000 32.0650 155 HG1 10 CYS HG1 78 0.0000 1.0079 156 C 10 CYS C 79 0.0000 12.0107 157 O 10 CYS O 79 0.0000 15.9994 158 N 11 PHE N 80 0.0000 14.0067 159 HN 11 PHE HN 80 0.0000 1.0079 160 CA 11 PHE CA 81 0.0000 12.0107 161 HA 11 PHE HA 81 0.0000 1.0079 162 CB 11 PHE CB 82 0.0000 12.0107 163 HB1 11 PHE HB1 82 0.0000 1.0079 164 HB2 11 PHE HB2 83 0.0000 1.0079 165 CG 11 PHE CG 83 0.0000 12.0107 166 CD1 11 PHE CD1 84 0.0000 12.0107 167 HD1 11 PHE HD1 84 0.0000 1.0079 168 CE1 11 PHE CE1 85 0.0000 12.0107 169 HE1 11 PHE HE1 85 0.0000 1.0079 170 CZ 11 PHE CZ 86 0.0000 12.0107 171 HZ 11 PHE HZ 86 0.0000 1.0079 172 CD2 11 PHE CD2 87 0.0000 12.0107 173 HD2 11 PHE HD2 87 0.0000 1.0079 174 CE2 11 PHE CE2 88 0.0000 12.0107 175 HE2 11 PHE HE2 88 0.0000 1.0079 176 C 11 PHE C 89 0.0000 12.0107 177 O 11 PHE O 89 0.0000 15.9994 178 N 12 LEU N 90 0.0000 14.0067 179 HN 12 LEU HN 90 0.0000 1.0079 180 CA 12 LEU CA 91 0.0000 12.0107 181 HA 12 LEU HA 91 0.0000 1.0079 182 CB 12 LEU CB 92 0.0000 12.0107 183 HB1 12 LEU HB1 92 0.0000 1.0079 184 HB2 12 LEU HB2 93 0.0000 1.0079 185 CG 12 LEU CG 93 0.0000 12.0107 186 HG 12 LEU HG 94 0.0000 1.0079 187 CD1 12 LEU CD1 94 0.0000 12.0107 188 HD11 12 LEU HD11 95 0.0000 1.0079 189 HD12 12 LEU HD12 95 0.0000 1.0079 190 HD13 12 LEU HD13 96 0.0000 1.0079 191 CD2 12 LEU CD2 96 0.0000 12.0107 192 HD21 12 LEU HD21 97 0.0000 1.0079 193 HD22 12 LEU HD22 97 0.0000 1.0079 194 HD23 12 LEU HD23 98 0.0000 1.0079 195 C 12 LEU C 98 0.0000 12.0107 196 O 12 LEU O 99 0.0000 15.9994 197 N 13 ILE N 99 0.0000 14.0067 198 HN 13 ILE HN 100 0.0000 1.0079 199 CA 13 ILE CA 100 0.0000 12.0107 200 HA 13 ILE HA 101 0.0000 1.0079 201 CB 13 ILE CB 101 0.0000 12.0107 202 HB 13 ILE HB 102 0.0000 1.0079 203 CG2 13 ILE CG2 102 0.0000 12.0107 204 HG21 13 ILE HG21 103 0.0000 1.0079 205 HG22 13 ILE HG22 103 0.0000 1.0079 206 HG23 13 ILE HG23 104 0.0000 1.0079 207 CG1 13 ILE CG1 104 0.0000 12.0107 208 HG11 13 ILE HG11 105 0.0000 1.0079 209 HG12 13 ILE HG12 105 0.0000 1.0079 210 CD 13 ILE CD 106 0.0000 12.0107 211 HD1 13 ILE HD1 106 0.0000 1.0079 212 HD2 13 ILE HD2 107 0.0000 1.0079 213 HD3 13 ILE HD3 107 0.0000 1.0079 214 C 13 ILE C 108 0.0000 12.0107 215 O 13 ILE O 108 0.0000 15.9994 216 CB 14 ASP CB 109 0.0000 12.0107 217 HB1 14 ASP HB1 109 0.0000 1.0079 218 HB2 14 ASP HB2 110 0.0000 1.0079 219 CG 14 ASP CG 110 0.0000 12.0107 220 OD1 14 ASP OD1 111 0.0000 15.9994 221 OD2 14 ASP OD2 111 0.0000 15.9994 222 HD2 14 ASP HD2 112 0.0000 1.0079 223 N 14 ASP N 112 0.0000 14.0067 224 HN 14 ASP HN 113 0.0000 1.0079 225 CA 14 ASP CA 113 0.0000 12.0107 226 HA 14 ASP HA 114 0.0000 1.0079 227 C 14 ASP C 114 0.0000 12.0107 228 O 14 ASP O 115 0.0000 15.9994 229 N 15 PHE N 115 0.0000 14.0067 230 HN 15 PHE HN 116 0.0000 1.0079 231 CA 15 PHE CA 116 0.0000 12.0107 232 HA 15 PHE HA 117 0.0000 1.0079 233 CB 15 PHE CB 117 0.0000 12.0107 234 HB1 15 PHE HB1 118 0.0000 1.0079 235 HB2 15 PHE HB2 118 0.0000 1.0079 236 CG 15 PHE CG 119 0.0000 12.0107 237 CD1 15 PHE CD1 119 0.0000 12.0107 238 HD1 15 PHE HD1 120 0.0000 1.0079 239 CE1 15 PHE CE1 120 0.0000 12.0107 240 HE1 15 PHE HE1 121 0.0000 1.0079 241 CZ 15 PHE CZ 121 0.0000 12.0107 242 HZ 15 PHE HZ 122 0.0000 1.0079 243 CD2 15 PHE CD2 122 0.0000 12.0107 244 HD2 15 PHE HD2 123 0.0000 1.0079 245 CE2 15 PHE CE2 123 0.0000 12.0107 246 HE2 15 PHE HE2 124 0.0000 1.0079 247 C 15 PHE C 124 0.0000 12.0107 248 O 15 PHE O 125 0.0000 15.9994 249 N 16 MET N 125 0.0000 14.0067 250 HN 16 MET HN 126 0.0000 1.0079 251 CA 16 MET CA 126 0.0000 12.0107 252 HA 16 MET HA 127 0.0000 1.0079 253 CB 16 MET CB 127 0.0000 12.0107 254 HB1 16 MET HB1 128 0.0000 1.0079 255 HB2 16 MET HB2 128 0.0000 1.0079 256 CG 16 MET CG 129 0.0000 12.0107 257 HG1 16 MET HG1 129 0.0000 1.0079 258 HG2 16 MET HG2 130 0.0000 1.0079 259 SD 16 MET SD 130 0.0000 32.0650 260 CE 16 MET CE 131 0.0000 12.0107 261 HE1 16 MET HE1 131 0.0000 1.0079 262 HE2 16 MET HE2 132 0.0000 1.0079 263 HE3 16 MET HE3 132 0.0000 1.0079 264 C 16 MET C 133 0.0000 12.0107 265 O 16 MET O 133 0.0000 15.9994 266 N 17 PHE N 134 0.0000 14.0067 267 HN 17 PHE HN 134 0.0000 1.0079 268 CA 17 PHE CA 135 0.0000 12.0107 269 HA 17 PHE HA 135 0.0000 1.0079 270 CB 17 PHE CB 136 0.0000 12.0107 271 HB1 17 PHE HB1 136 0.0000 1.0079 272 HB2 17 PHE HB2 137 0.0000 1.0079 273 CG 17 PHE CG 137 0.0000 12.0107 274 CD1 17 PHE CD1 138 0.0000 12.0107 275 HD1 17 PHE HD1 138 0.0000 1.0079 276 CE1 17 PHE CE1 139 0.0000 12.0107 277 HE1 17 PHE HE1 139 0.0000 1.0079 278 CZ 17 PHE CZ 140 0.0000 12.0107 279 HZ 17 PHE HZ 140 0.0000 1.0079 280 CD2 17 PHE CD2 141 0.0000 12.0107 281 HD2 17 PHE HD2 141 0.0000 1.0079 282 CE2 17 PHE CE2 142 0.0000 12.0107 283 HE2 17 PHE HE2 142 0.0000 1.0079 284 C 17 PHE C 143 0.0000 12.0107 285 O 17 PHE O 143 0.0000 15.9994 286 N 18 PHE N 144 0.0000 14.0067 287 HN 18 PHE HN 144 0.0000 1.0079 288 CA 18 PHE CA 145 0.0000 12.0107 289 HA 18 PHE HA 145 0.0000 1.0079 290 CB 18 PHE CB 146 0.0000 12.0107 291 HB1 18 PHE HB1 146 0.0000 1.0079 292 HB2 18 PHE HB2 147 0.0000 1.0079 293 CG 18 PHE CG 147 0.0000 12.0107 294 CD1 18 PHE CD1 148 0.0000 12.0107 295 HD1 18 PHE HD1 148 0.0000 1.0079 296 CE1 18 PHE CE1 149 0.0000 12.0107 297 HE1 18 PHE HE1 149 0.0000 1.0079 298 CZ 18 PHE CZ 150 0.0000 12.0107 299 HZ 18 PHE HZ 150 0.0000 1.0079 300 CD2 18 PHE CD2 151 0.0000 12.0107 301 HD2 18 PHE HD2 151 0.0000 1.0079 302 CE2 18 PHE CE2 152 0.0000 12.0107 303 HE2 18 PHE HE2 152 0.0000 1.0079 304 C 18 PHE C 153 0.0000 12.0107 305 O 18 PHE O 153 0.0000 15.9994 306 C 19 GLU C 154 0.0000 12.0107 307 O 19 GLU O 154 0.0000 15.9994 308 NT 19 GLU NT 155 0.0000 14.0067 309 HNT 19 GLU HNT 155 0.0000 1.0079 310 CAT 19 GLU CAT 156 0.0000 12.0107 311 HT1 19 GLU HT1 156 0.0000 1.0079 312 HT2 19 GLU HT2 157 0.0000 1.0079 313 HT3 19 GLU HT3 157 0.0000 1.0079 314 N 19 GLU N 158 0.0000 14.0067 315 HN 19 GLU HN 158 0.0000 1.0079 316 CA 19 GLU CA 159 0.0000 12.0107 317 HA 19 GLU HA 159 0.0000 1.0079 318 CB 19 GLU CB 160 0.0000 12.0107 319 HB1 19 GLU HB1 160 0.0000 1.0079 320 HB2 19 GLU HB2 161 0.0000 1.0079 321 CG 19 GLU CG 161 0.0000 12.0107 322 HG1 19 GLU HG1 162 0.0000 1.0079 323 HG2 19 GLU HG2 162 0.0000 1.0079 324 CD 19 GLU CD 163 0.0000 12.0107 325 OE1 19 GLU OE1 163 0.0000 15.9994 326 OE2 19 GLU OE2 164 0.0000 15.9994 [ bonds ] ; i j func 1 2 1 1 3 1 1 4 1 1 5 1 5 7 1 5 6 1 7 8 1 7 9 1 9 27 1 9 10 1 9 11 1 11 12 1 11 13 1 11 14 1 14 15 1 14 17 1 14 16 1 17 20 1 17 18 1 17 19 1 20 21 1 20 22 1 20 23 1 23 25 1 23 24 1 23 26 1 27 28 1 27 29 1 29 30 1 29 31 1 31 33 1 31 32 1 31 44 1 33 35 1 33 36 1 33 34 1 36 37 1 36 38 1 36 39 1 39 40 1 40 41 1 40 42 1 40 43 1 44 46 1 44 45 1 46 47 1 46 48 1 48 49 1 48 66 1 48 50 1 50 51 1 50 52 1 50 53 1 53 56 1 53 54 1 53 55 1 56 57 1 56 59 1 56 58 1 59 62 1 59 60 1 59 61 1 62 65 1 62 64 1 62 63 1 66 67 1 66 68 1 68 70 1 68 69 1 70 76 1 70 71 1 70 72 1 72 73 1 72 74 1 72 75 1 76 77 1 76 78 1 78 79 1 78 80 1 80 92 1 80 81 1 80 82 1 82 83 1 82 88 1 82 84 1 84 85 1 84 87 1 84 86 1 88 89 1 88 90 1 88 91 1 92 93 1 92 94 1 94 95 1 94 96 1 96 98 1 96 97 1 96 109 1 98 100 1 98 101 1 98 99 1 101 102 1 101 103 1 101 104 1 104 105 1 105 106 1 105 107 1 105 108 1 109 110 1 109 111 1 111 113 1 111 112 1 113 114 1 113 128 1 113 115 1 115 117 1 115 121 1 115 116 1 117 119 1 117 118 1 117 120 1 121 122 1 121 124 1 121 123 1 124 125 1 124 127 1 124 126 1 128 130 1 128 129 1 130 131 1 130 132 1 132 133 1 132 135 1 132 134 1 135 136 1 135 137 1 137 139 1 137 138 1 139 141 1 139 145 1 139 140 1 141 144 1 141 143 1 141 142 1 145 147 1 145 146 1 147 148 1 147 149 1 149 151 1 149 150 1 149 156 1 151 152 1 151 154 1 151 153 1 154 155 1 156 157 1 156 158 1 158 160 1 158 159 1 160 161 1 160 162 1 160 176 1 162 163 1 162 164 1 162 165 1 165 166 1 165 172 1 166 168 1 166 167 1 168 169 1 168 170 1 170 171 1 170 174 1 172 173 1 172 174 1 174 175 1 176 177 1 176 178 1 178 179 1 178 180 1 180 181 1 180 182 1 180 195 1 182 183 1 182 184 1 182 185 1 185 187 1 185 191 1 185 186 1 187 189 1 187 188 1 187 190 1 191 192 1 191 193 1 191 194 1 195 197 1 195 196 1 197 199 1 197 198 1 199 200 1 199 201 1 199 214 1 201 203 1 201 207 1 201 202 1 203 205 1 203 206 1 203 204 1 207 210 1 207 209 1 207 208 1 210 212 1 210 213 1 210 211 1 214 223 1 214 215 1 216 225 1 216 218 1 216 219 1 216 217 1 219 220 1 219 221 1 221 222 1 223 225 1 223 224 1 225 227 1 225 226 1 227 228 1 227 229 1 229 231 1 229 230 1 231 232 1 231 247 1 231 233 1 233 236 1 233 234 1 233 235 1 236 243 1 236 237 1 237 238 1 237 239 1 239 240 1 239 241 1 241 242 1 241 245 1 243 244 1 243 245 1 245 246 1 247 249 1 247 248 1 249 250 1 249 251 1 251 264 1 251 252 1 251 253 1 253 256 1 253 255 1 253 254 1 256 258 1 256 257 1 256 259 1 259 260 1 260 261 1 260 262 1 260 263 1 264 265 1 264 266 1 266 268 1 266 267 1 268 269 1 268 284 1 268 270 1 270 271 1 270 272 1 270 273 1 273 280 1 273 274 1 274 276 1 274 275 1 276 277 1 276 278 1 278 279 1 278 282 1 280 281 1 280 282 1 282 283 1 284 285 1 284 286 1 286 287 1 286 288 1 288 289 1 288 304 1 288 290 1 290 293 1 290 291 1 290 292 1 293 294 1 293 300 1 294 295 1 294 296 1 296 297 1 296 298 1 298 302 1 298 299 1 300 302 1 300 301 1 302 303 1 304 305 1 304 314 1 306 307 1 306 316 1 306 308 1 308 309 1 308 310 1 310 313 1 310 311 1 310 312 1 314 315 1 314 316 1 316 318 1 316 317 1 318 319 1 318 321 1 318 320 1 321 323 1 321 322 1 321 324 1 324 326 1 324 325 1 [ moleculetype ] ; Name nrexcl molecule3 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 CLA 1 CLA CLA 1 0.0000 35.4530 [ system ] ; Name vmdmolecule0 [ molecules ] ; Compound #mols molecule0 124 molecule1 5119 molecule2 1 molecule3 1