; Gromacs Topology File written by Sire ; File written 06/17/21 15:41:53 [ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 2 yes 0.5 0.833333 [ atomtypes ] ; name at.num mass charge ptype sigma epsilon C1 6 12.010700 0.000000 A 0.339967 0.359824 C1_du 0 0.000000 0.000000 A 0.000000 0.000000 C2 6 12.010700 0.000000 A 0.339967 0.457730 Cl- 17 35.453000 0.000000 A 0.447766 0.148913 H1 1 1.007940 0.000000 A 0.106908 0.065689 H1_du 0 0.000000 0.000000 A 0.000000 0.000000 H2 1 1.007940 0.000000 A 0.259964 0.062760 H2_du 0 0.000000 0.000000 A 0.000000 0.000000 H3 1 1.007940 0.000000 A 0.053454 0.000220 H4 1 1.007940 0.000000 A 0.247135 0.065689 H5 1 1.007940 0.000000 A 0.264953 0.065689 H6 1 1.007940 0.000000 A 0.053454 0.000220 HW 1 1.007940 0.000000 A 0.000000 0.000000 N1 7 14.006700 0.000000 A 0.325000 0.711280 Na+ 11 22.989770 0.000000 A 0.243928 0.365846 O1 8 15.999400 0.000000 A 0.295992 0.878640 O2 8 15.999400 0.000000 A 0.306647 0.880314 OW 8 15.999400 0.000000 A 0.315075 0.635968 [ moleculetype ] ; name nrexcl CL 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 Cl- 1 CL CL 1 -1.000000 35.450000 [ moleculetype ] ; name nrexcl Merged_Molecule 3 [ atoms ] ; nr type0 resnr residue atom cgnr charge0 mass0 type1 charge1 mass1 1 O1 1 LIG O1 1 -0.574500 15.999430 O2 -0.549500 15.999430 2 C1 1 LIG C1 2 0.728100 12.010780 C2 0.723100 12.010780 3 N1 1 LIG N1 3 -0.622500 14.006720 N1 -0.613500 14.006720 4 C1 1 LIG C2 4 0.730100 12.010780 C2 0.729100 12.010780 5 O1 1 LIG O2 5 -0.587500 15.999430 O2 -0.574500 15.999430 6 C1 1 LIG C3 6 -0.088600 12.010780 C2 -0.091600 12.010780 7 C1 1 LIG C4 7 -0.179600 12.010780 C2 -0.156600 12.010780 8 C1 1 LIG C5 8 -0.033000 12.010780 C2 -0.038000 12.010780 9 C1 1 LIG C6 9 -0.161000 12.010780 C2 -0.149000 12.010780 10 C1 1 LIG C7 10 0.013800 12.010780 C2 -0.028200 12.010780 11 C1 1 LIG C8 11 -0.009000 12.010780 C2 0.002000 12.010780 12 C1 1 LIG C9 12 -0.052000 12.010780 C2 -0.035000 12.010780 13 C1 1 LIG C10 13 -0.146000 12.010780 C2 -0.146000 12.010780 14 C1 1 LIG C11 14 0.099100 12.010780 C2 0.125100 12.010780 15 O2 1 LIG O3 15 -0.498100 15.999430 O1 -0.486100 15.999430 16 C1 1 LIG C12 16 -0.121000 12.010780 C2 -0.128000 12.010780 17 C1 1 LIG C13 17 -0.123000 12.010780 C2 -0.119000 12.010780 18 C1 1 LIG C14 18 -0.038200 12.010780 C2 -0.087200 12.010780 19 N1 1 LIG N2 19 -0.064300 14.006720 N1 -0.040300 14.006720 20 C2 1 LIG C15 20 0.036300 12.010780 C1 0.038300 12.010780 21 C2 1 LIG C16 21 -0.120400 12.010780 C1 -0.162400 12.010780 22 C2 1 LIG C17 22 0.182800 12.010780 C1 0.106800 12.010780 23 N1 1 LIG N3 23 -0.728600 14.006720 N1 -0.839600 14.006720 24 C1 1 LIG C18 24 0.134600 12.010780 H1 0.463133 1.007947 25 C1 1 LIG C19 25 -0.183000 12.010780 C1_du 0.000000 12.010780 26 C1 1 LIG C20 26 -0.096500 12.010780 C1_du 0.000000 12.010780 27 C1 1 LIG C21 27 -0.166000 12.010780 C1_du 0.000000 12.010780 28 C1 1 LIG C22 28 -0.096500 12.010780 C1_du 0.000000 12.010780 29 C1 1 LIG C23 29 -0.183000 12.010780 C1_du 0.000000 12.010780 30 H1 1 LIG H1 30 0.347500 1.007947 H1 0.359500 1.007947 31 H2 1 LIG H2 31 0.159000 1.007947 H5 0.169000 1.007947 32 H2 1 LIG H3 32 0.147000 1.007947 H5 0.142000 1.007947 33 H2 1 LIG H4 33 0.173000 1.007947 H5 0.184000 1.007947 34 H3 1 LIG H5 34 0.425000 1.007947 H6 0.436000 1.007947 35 H2 1 LIG H6 35 0.155000 1.007947 H5 0.164000 1.007947 36 H2 1 LIG H7 36 0.142000 1.007947 H5 0.134000 1.007947 37 H4 1 LIG H8 37 0.071700 1.007947 H4 0.074200 1.007947 38 H4 1 LIG H9 38 0.071700 1.007947 H4 0.074200 1.007947 39 H5 1 LIG H10 39 0.059200 1.007947 H3 0.081700 1.007947 40 H5 1 LIG H11 40 0.059200 1.007947 H3 0.081700 1.007947 41 H4 1 LIG H12 41 0.044200 1.007947 H2 0.114200 1.007947 42 H4 1 LIG H13 42 0.044200 1.007947 H2 0.114200 1.007947 43 H1 1 LIG H14 43 0.389800 1.007947 H1 0.463133 1.007947 44 H2 1 LIG H15 44 0.130500 1.007947 H2_du 0.000000 1.007947 45 H2 1 LIG H16 45 0.131000 1.007947 H2_du 0.000000 1.007947 46 H2 1 LIG H17 46 0.133000 1.007947 H2_du 0.000000 1.007947 47 H2 1 LIG H18 47 0.131000 1.007947 H2_du 0.000000 1.007947 48 H2 1 LIG H19 48 0.130500 1.007947 H2_du 0.000000 1.007947 49 H1_du 1 LIG H3 49 0.000000 1.007947 H1 0.463133 1.007947 [ bonds ] ; ai aj funct parameters 1 2 1 0.122879 492352 0.122879 492352 2 3 1 0.137557 401122 0.137557 401122 2 7 1 0.14526 226668 0.14526 226668 3 4 1 0.137557 401122 0.137557 401122 3 30 1 0.101917 423937 0.101917 423937 4 5 1 0.122879 492352 0.122879 492352 4 6 1 0.14526 226668 0.14526 226668 6 7 1 0.139052 288392 0.139052 288392 6 11 1 0.139052 288392 0.139052 288392 7 8 1 0.139052 288392 0.139052 288392 8 9 1 0.139052 288392 0.139052 288392 8 31 1 0.10856 338272 0.10856 338272 9 10 1 0.139052 288392 0.139052 288392 9 32 1 0.10856 338272 0.10856 338272 10 11 1 0.139052 288392 0.139052 288392 10 19 1 0.139017 321605 0.139017 321605 11 12 1 0.14526 226668 0.14526 226668 12 13 1 0.139052 288392 0.139052 288392 12 18 1 0.139052 288392 0.139052 288392 13 14 1 0.139052 288392 0.139052 288392 13 33 1 0.10856 338272 0.10856 338272 14 15 1 0.136947 330625 0.136947 330625 14 16 1 0.139052 288392 0.139052 288392 15 34 1 0.0971323 464991 0.0971323 464991 16 17 1 0.139052 288392 0.139052 288392 16 35 1 0.10856 338272 0.10856 338272 17 18 1 0.139052 288392 0.139052 288392 17 36 1 0.10856 338272 0.10856 338272 18 19 1 0.139017 321605 0.139017 321605 19 20 1 0.146153 299766 0.146153 299766 20 21 1 0.152098 216404 0.152098 216404 20 37 1 0.109391 315504 0.109391 315504 20 38 1 0.109391 315504 0.109391 315504 21 22 1 0.152098 216404 0.152098 216404 21 39 1 0.109391 315504 0.109391 315504 21 40 1 0.109391 315504 0.109391 315504 22 23 1 0.146153 299766 0.146153 299766 22 41 1 0.109391 315504 0.109391 315504 22 42 1 0.109391 315504 0.109391 315504 23 24 1 0.139017 321605 0.101917 423937 23 43 1 0.101917 423937 0.101917 423937 23 49 1 0.101917 423937 0.101917 423937 24 25 1 0.139052 288392 0.139052 288392 24 29 1 0.139052 288392 0.139052 288392 25 26 1 0.139052 288392 0.139052 288392 25 44 1 0.10856 338272 0.10856 338272 26 27 1 0.139052 288392 0.139052 288392 26 45 1 0.10856 338272 0.10856 338272 27 28 1 0.139052 288392 0.139052 288392 27 46 1 0.10856 338272 0.10856 338272 28 29 1 0.139052 288392 0.139052 288392 28 47 1 0.10856 338272 0.10856 338272 29 48 1 0.10856 338272 0.10856 338272 [ pairs ] ; ai aj funct 1 4 1 1 6 1 1 8 1 1 30 1 2 5 1 2 9 1 2 11 1 2 31 1 3 8 1 3 11 1 4 8 1 4 10 1 4 12 1 5 7 1 5 11 1 5 30 1 6 9 1 6 13 1 6 18 1 6 19 1 6 30 1 6 31 1 7 10 1 7 12 1 7 30 1 7 32 1 8 11 1 8 19 1 9 12 1 9 18 1 9 20 1 10 13 1 10 17 1 10 21 1 10 31 1 10 37 1 10 38 1 11 14 1 11 17 1 11 20 1 11 32 1 11 33 1 12 15 1 12 16 1 12 20 1 12 36 1 13 17 1 13 19 1 13 34 1 13 35 1 14 18 1 14 36 1 15 17 1 15 33 1 15 35 1 16 19 1 16 33 1 16 34 1 17 20 1 18 21 1 18 33 1 18 35 1 18 37 1 18 38 1 19 22 1 19 32 1 19 36 1 19 39 1 19 40 1 20 23 1 20 41 1 20 42 1 21 24 1 21 43 1 21 49 1 22 25 1 22 29 1 22 37 1 22 38 1 23 26 1 23 28 1 23 39 1 23 40 1 23 44 1 23 48 1 24 27 1 24 41 1 24 42 1 24 45 1 24 47 1 25 28 1 25 43 1 25 46 1 25 48 1 25 49 1 26 29 1 26 47 1 27 44 1 27 48 1 28 45 1 29 43 1 29 44 1 29 46 1 29 49 1 31 32 1 35 36 1 37 39 1 37 40 1 38 39 1 38 40 1 39 41 1 39 42 1 40 41 1 40 42 1 41 43 1 41 49 1 42 43 1 42 49 1 44 45 1 45 46 1 46 47 1 47 48 1 [ angles ] ; ai aj ak funct parameters 1 2 3 1 131.661 376.644 131.661 376.644 1 2 7 1 131.661 376.644 131.661 376.644 2 3 4 1 118.204 574.972 118.204 574.972 2 3 30 1 115.668 408.497 115.668 408.497 2 7 6 1 126.945 583.762 126.945 583.762 2 7 8 1 139.874 73.6922 139.874 73.6922 3 2 7 1 126.945 583.762 126.945 583.762 3 4 5 1 131.661 376.644 131.661 376.644 3 4 6 1 126.945 583.762 126.945 583.762 4 3 30 1 115.668 408.497 115.668 408.497 4 6 7 1 126.945 583.762 126.945 583.762 4 6 11 1 126.945 583.762 126.945 583.762 5 4 6 1 131.661 376.644 131.661 376.644 6 7 8 1 126.945 583.762 126.945 583.762 6 11 10 1 126.945 583.762 126.945 583.762 6 11 12 1 126.945 583.762 126.945 583.762 7 6 11 1 126.945 583.762 126.945 583.762 7 8 9 1 126.945 583.762 126.945 583.762 7 8 31 1 131.281 276.505 131.281 276.505 8 9 10 1 126.945 583.762 126.945 583.762 8 9 32 1 131.281 276.505 131.281 276.505 9 8 31 1 131.281 276.505 131.281 276.505 9 10 11 1 126.945 583.762 126.945 583.762 9 10 19 1 139.874 73.6922 139.874 73.6922 10 9 32 1 131.281 276.505 131.281 276.505 10 11 12 1 126.945 583.762 126.945 583.762 10 19 18 1 118.204 574.972 118.204 574.972 10 19 20 1 118.204 574.972 118.204 574.972 11 10 19 1 126.945 583.762 126.945 583.762 11 12 13 1 126.945 583.762 126.945 583.762 11 12 18 1 126.945 583.762 126.945 583.762 12 13 14 1 126.945 583.762 126.945 583.762 12 13 33 1 131.281 276.505 131.281 276.505 12 18 17 1 126.945 583.762 126.945 583.762 12 18 19 1 126.945 583.762 126.945 583.762 13 12 18 1 126.945 583.762 126.945 583.762 13 14 15 1 126.945 583.762 126.945 583.762 13 14 16 1 126.945 583.762 126.945 583.762 14 13 33 1 131.281 276.505 131.281 276.505 14 15 34 1 110.29 562.756 110.29 562.756 14 16 17 1 126.945 583.762 126.945 583.762 14 16 35 1 131.281 276.505 131.281 276.505 15 14 16 1 126.945 583.762 126.945 583.762 16 17 18 1 126.945 583.762 126.945 583.762 16 17 36 1 131.281 276.505 131.281 276.505 17 16 35 1 131.281 276.505 131.281 276.505 17 18 19 1 139.874 73.6922 139.874 73.6922 18 17 36 1 131.281 276.505 131.281 276.505 18 19 20 1 118.204 574.972 118.204 574.972 19 20 21 1 113.657 415.195 113.657 415.195 19 20 37 1 113.657 415.195 113.657 415.195 19 20 38 1 113.657 415.195 113.657 415.195 20 21 22 1 113.657 415.195 113.657 415.195 20 21 39 1 113.657 415.195 113.657 415.195 20 21 40 1 113.657 415.195 113.657 415.195 21 20 37 1 113.657 415.195 113.657 415.195 21 20 38 1 113.657 415.195 113.657 415.195 21 22 23 1 113.657 415.195 113.657 415.195 21 22 41 1 113.657 415.195 113.657 415.195 21 22 42 1 113.657 415.195 113.657 415.195 22 21 39 1 113.657 415.195 113.657 415.195 22 21 40 1 113.657 415.195 113.657 415.195 22 23 24 1 118.204 574.972 110.612 461.579 22 23 43 1 115.668 408.497 110.612 461.579 22 23 49 1 110.612 461.579 110.612 461.579 23 22 41 1 113.657 415.195 113.657 415.195 23 22 42 1 113.657 415.195 113.657 415.195 23 24 25 1 126.945 583.762 126.945 583.762 23 24 29 1 126.945 583.762 126.945 583.762 24 23 43 1 115.668 408.497 110.612 461.579 24 23 49 1 110.612 461.579 110.612 461.579 24 25 26 1 126.945 583.762 126.945 583.762 24 25 44 1 131.281 276.505 131.281 276.505 24 29 28 1 126.945 583.762 126.945 583.762 24 29 48 1 131.281 276.505 131.281 276.505 25 24 29 1 126.945 583.762 126.945 583.762 25 26 27 1 126.945 583.762 126.945 583.762 25 26 45 1 131.281 276.505 131.281 276.505 26 25 44 1 131.281 276.505 131.281 276.505 26 27 28 1 126.945 583.762 126.945 583.762 26 27 46 1 131.281 276.505 131.281 276.505 27 26 45 1 131.281 276.505 131.281 276.505 27 28 29 1 126.945 583.762 126.945 583.762 27 28 47 1 131.281 276.505 131.281 276.505 28 27 46 1 131.281 276.505 131.281 276.505 28 29 48 1 131.281 276.505 131.281 276.505 29 28 47 1 131.281 276.505 131.281 276.505 37 20 38 1 114.294 278.455 114.294 278.455 39 21 40 1 114.294 278.455 114.294 278.455 41 22 42 1 114.294 278.455 114.294 278.455 43 23 49 1 110.612 461.579 110.612 461.579 [ dihedrals ] ; ai aj ak al funct parameters 1 2 3 4 1 180 4.21031 2 180 4.21031 2 1 2 3 30 1 180 4.21031 2 180 4.21031 2 1 2 7 6 1 180 4.56386 2 180 4.56386 2 1 2 7 8 1 180 4.56386 2 180 4.56386 2 1 7 3 2 1 180 1.53413 2 180 1.53413 2 2 1 3 7 1 180 1.53413 2 180 1.53413 2 2 3 4 5 1 180 4.21031 2 180 4.21031 2 2 3 4 6 1 180 4.21031 2 180 4.21031 2 2 7 1 3 1 180 1.53413 2 180 1.53413 2 2 7 6 4 1 180 15.6448 2 180 15.6448 2 2 7 6 11 1 180 15.6448 2 180 15.6448 2 2 7 8 9 1 180 15.6448 2 180 15.6448 2 2 7 8 31 1 180 15.6448 2 180 15.6448 2 2 8 6 7 1 180 1.53413 2 180 1.53413 2 2 30 4 3 1 180 1.39467 2 180 1.39467 2 3 2 4 30 1 180 1.39467 2 180 1.39467 2 3 2 7 6 1 180 4.56386 2 180 4.56386 2 3 2 7 8 1 180 4.56386 2 180 4.56386 2 3 4 6 7 1 180 4.56386 2 180 4.56386 2 3 4 6 11 1 180 4.56386 2 180 4.56386 2 3 6 5 4 1 180 1.53413 2 180 1.53413 2 3 30 2 4 1 180 1.39467 2 180 1.39467 2 4 3 2 7 1 180 4.21031 2 180 4.21031 2 4 3 5 6 1 180 1.53413 2 180 1.53413 2 4 6 3 5 1 180 1.53413 2 180 1.53413 2 4 6 7 8 1 180 15.6448 2 180 15.6448 2 4 6 11 10 1 180 15.6448 2 180 15.6448 2 4 6 11 12 1 180 15.6448 2 180 15.6448 2 4 7 11 6 1 0 0.0000 2 180 1.53413 2 4 11 7 6 1 180 1.53413 2 0 0.0000 2 5 4 3 30 1 180 4.21031 2 180 4.21031 2 5 4 6 7 1 180 4.56386 2 180 4.56386 2 5 4 6 11 1 180 4.56386 2 180 4.56386 2 6 2 8 7 1 180 1.53413 2 180 1.53413 2 6 4 3 30 1 180 4.21031 2 180 4.21031 2 6 4 7 11 1 180 1.53413 2 0 0.0000 2 6 4 11 7 1 0 0.0000 2 180 1.53413 2 6 7 4 11 1 0 0.0000 2 180 1.53413 2 6 7 8 9 1 180 15.6448 2 180 15.6448 2 6 7 8 31 1 180 15.6448 2 180 15.6448 2 6 11 4 7 1 180 1.53413 2 0 0.0000 2 6 11 10 9 1 180 15.6448 2 180 15.6448 2 6 11 10 19 1 180 15.6448 2 180 15.6448 2 6 11 12 13 1 180 4.38782 2 180 4.38782 2 6 11 12 18 1 180 4.38782 2 180 4.38782 2 6 12 10 11 1 180 1.53413 2 180 1.53413 2 7 2 3 30 1 180 4.21031 2 180 4.21031 2 7 2 6 8 1 180 1.53413 2 180 1.53413 2 7 6 11 10 1 180 15.6448 2 180 15.6448 2 7 6 11 12 1 180 15.6448 2 180 15.6448 2 7 8 9 10 1 180 15.6448 2 180 15.6448 2 7 8 9 32 1 180 15.6448 2 180 15.6448 2 7 31 9 8 1 180 1.53413 2 180 1.53413 2 8 7 6 11 1 180 15.6448 2 180 15.6448 2 8 7 9 31 1 180 1.53413 2 180 1.53413 2 8 9 10 11 1 180 15.6448 2 180 15.6448 2 8 9 10 19 1 180 15.6448 2 180 15.6448 2 8 31 7 9 1 180 1.53413 2 180 1.53413 2 8 32 10 9 1 180 1.53413 2 180 1.53413 2 9 8 10 32 1 180 1.53413 2 180 1.53413 2 9 10 11 12 1 180 15.6448 2 180 15.6448 2 9 10 19 18 1 180 4.21031 2 180 4.21031 2 9 10 19 20 1 180 4.21031 2 180 4.21031 2 9 11 19 10 1 0 0.0000 2 180 1.53413 2 9 19 11 10 1 180 1.53413 2 0 0.0000 2 9 32 8 10 1 180 1.53413 2 180 1.53413 2 10 6 12 11 1 180 1.53413 2 180 1.53413 2 10 9 8 31 1 180 15.6448 2 180 15.6448 2 10 9 11 19 1 180 1.53413 2 0 0.0000 2 10 9 19 11 1 0 0.0000 2 180 1.53413 2 10 11 9 19 1 0 0.0000 2 180 1.53413 2 10 11 12 13 1 180 4.38782 2 180 4.38782 2 10 11 12 18 1 180 4.38782 2 180 4.38782 2 10 18 20 19 1 0 0.0000 2 180 14.644 2 10 19 9 11 1 180 1.53413 2 0 0.0000 2 10 19 18 12 1 180 4.21031 2 180 4.21031 2 10 19 18 17 1 180 4.21031 2 180 4.21031 2 10 19 20 21 9 0 -0.191377 3 0 -0.191377 3 10 19 20 21 9 0 0.780245 2 0 0.780245 2 10 19 20 37 9 0 -0.191377 3 0 -0.191377 3 10 19 20 37 9 0 0.780245 2 0 0.780245 2 10 19 20 38 9 0 -0.191377 3 0 -0.191377 3 10 19 20 38 9 0 0.780245 2 0 0.780245 2 10 20 18 19 1 180 14.644 2 0 0.0000 2 11 6 10 12 1 180 1.53413 2 180 1.53413 2 11 10 9 32 1 180 15.6448 2 180 15.6448 2 11 10 19 18 1 180 4.21031 2 180 4.21031 2 11 10 19 20 1 180 4.21031 2 180 4.21031 2 11 12 13 14 1 180 15.6448 2 180 15.6448 2 11 12 13 33 1 180 15.6448 2 180 15.6448 2 11 12 18 17 1 180 15.6448 2 180 15.6448 2 11 12 18 19 1 180 15.6448 2 180 15.6448 2 11 13 18 12 1 0 0.0000 2 180 1.53413 2 11 18 13 12 1 180 1.53413 2 0 0.0000 2 12 11 10 19 1 180 15.6448 2 180 15.6448 2 12 11 13 18 1 180 1.53413 2 0 0.0000 2 12 11 18 13 1 0 0.0000 2 180 1.53413 2 12 13 11 18 1 0 0.0000 2 180 1.53413 2 12 13 14 15 1 180 15.6448 2 180 15.6448 2 12 13 14 16 1 180 15.6448 2 180 15.6448 2 12 14 33 13 1 0 0.0000 2 180 1.53413 2 12 17 19 18 1 0 0.0000 2 180 1.53413 2 12 18 11 13 1 180 1.53413 2 0 0.0000 2 12 18 17 16 1 180 15.6448 2 180 15.6448 2 12 18 17 36 1 180 15.6448 2 180 15.6448 2 12 18 19 20 1 180 4.21031 2 180 4.21031 2 12 19 17 18 1 180 1.53413 2 0 0.0000 2 12 33 14 13 1 180 1.53413 2 0 0.0000 2 13 12 14 33 1 180 1.53413 2 0 0.0000 2 13 12 18 17 1 180 15.6448 2 180 15.6448 2 13 12 18 19 1 180 15.6448 2 180 15.6448 2 13 12 33 14 1 0 0.0000 2 180 1.53413 2 13 14 12 33 1 0 0.0000 2 180 1.53413 2 13 14 15 34 1 180 3.69346 2 180 3.69346 2 13 14 16 17 1 180 15.6448 2 180 15.6448 2 13 14 16 35 1 180 15.6448 2 180 15.6448 2 13 15 16 14 1 0 0.0000 2 180 1.53413 2 13 16 15 14 1 180 1.53413 2 0 0.0000 2 13 33 12 14 1 180 1.53413 2 0 0.0000 2 14 13 12 18 1 180 15.6448 2 180 15.6448 2 14 13 15 16 1 180 1.53413 2 0 0.0000 2 14 13 16 15 1 0 0.0000 2 180 1.53413 2 14 15 13 16 1 0 0.0000 2 180 1.53413 2 14 16 13 15 1 180 1.53413 2 0 0.0000 2 14 16 17 18 1 180 15.6448 2 180 15.6448 2 14 16 17 36 1 180 15.6448 2 180 15.6448 2 14 17 35 16 1 0 0.0000 2 180 1.53413 2 14 35 17 16 1 180 1.53413 2 0 0.0000 2 15 14 13 33 1 180 15.6448 2 180 15.6448 2 15 14 16 17 1 180 15.6448 2 180 15.6448 2 15 14 16 35 1 180 15.6448 2 180 15.6448 2 16 14 13 33 1 180 15.6448 2 180 15.6448 2 16 14 15 34 1 180 3.69346 2 180 3.69346 2 16 14 17 35 1 180 1.53413 2 0 0.0000 2 16 14 35 17 1 0 0.0000 2 180 1.53413 2 16 17 14 35 1 0 0.0000 2 180 1.53413 2 16 17 18 19 1 180 15.6448 2 180 15.6448 2 16 18 36 17 1 0 0.0000 2 180 1.53413 2 16 35 14 17 1 180 1.53413 2 0 0.0000 2 16 36 18 17 1 180 1.53413 2 0 0.0000 2 17 12 19 18 1 180 1.53413 2 0 0.0000 2 17 16 18 36 1 180 1.53413 2 0 0.0000 2 17 16 36 18 1 0 0.0000 2 180 1.53413 2 17 18 16 36 1 0 0.0000 2 180 1.53413 2 17 18 19 20 1 180 4.21031 2 180 4.21031 2 17 19 12 18 1 0 0.0000 2 180 1.53413 2 17 36 16 18 1 180 1.53413 2 0 0.0000 2 18 10 20 19 1 180 14.644 2 0 0.0000 2 18 12 13 33 1 180 15.6448 2 180 15.6448 2 18 12 17 19 1 180 1.53413 2 0 0.0000 2 18 17 12 19 1 0 0.0000 2 180 1.53413 2 18 17 16 35 1 180 15.6448 2 180 15.6448 2 18 19 20 21 9 0 -0.191377 3 0 -0.191377 3 18 19 20 21 9 0 0.780245 2 0 0.780245 2 18 19 20 37 9 0 -0.191377 3 0 -0.191377 3 18 19 20 37 9 0 0.780245 2 0 0.780245 2 18 19 20 38 9 0 -0.191377 3 0 -0.191377 3 18 19 20 38 9 0 0.780245 2 0 0.780245 2 18 20 10 19 1 0 0.0000 2 180 14.644 2 19 10 9 32 1 180 15.6448 2 180 15.6448 2 19 10 18 20 1 180 14.644 2 0 0.0000 2 19 18 10 20 1 0 0.0000 2 180 14.644 2 19 18 17 36 1 180 15.6448 2 180 15.6448 2 19 20 21 22 1 0 1.55377 3 0 1.55377 3 19 20 21 39 1 0 1.55377 3 0 1.55377 3 19 20 21 40 1 0 1.55377 3 0 1.55377 3 20 21 22 23 1 0 1.55377 3 0 1.55377 3 20 21 22 41 1 0 0.352065 3 0 0.352065 3 20 21 22 42 1 0 0.352065 3 0 0.352065 3 21 22 23 24 9 0 -0.191377 3 0 0.280218 3 21 22 23 24 9 0 0.780245 2 0 0 2 21 22 23 43 9 0 -0.191377 3 0 0.280218 3 21 22 23 43 9 0 0.780245 2 0 0 2 21 22 23 49 1 0 0.280218 3 0 0.280218 3 22 21 20 37 1 0 0.352065 3 0 0.352065 3 22 21 20 38 1 0 0.352065 3 0 0.352065 3 22 23 24 25 1 180 6.79626 2 180 6.79626 2 22 23 24 29 1 180 6.79626 2 180 6.79626 2 22 43 24 23 1 180 1.39467 2 0 0.0000 2 23 22 21 39 1 0 1.55377 3 0 1.55377 3 23 22 21 40 1 0 1.55377 3 0 1.55377 3 23 22 24 43 1 180 1.39467 2 0 0.0000 2 23 24 25 26 1 180 15.6448 2 180 15.6448 2 23 24 25 44 1 180 15.6448 2 180 15.6448 2 23 24 29 28 1 180 15.6448 2 180 15.6448 2 23 24 29 48 1 180 15.6448 2 180 15.6448 2 23 29 25 24 1 180 1.53413 2 180 1.53413 2 23 43 22 24 1 180 1.39467 2 0 0.0000 2 24 23 22 41 9 0 -0.191377 3 0 0.280218 3 24 23 22 41 9 0 0.780245 2 0 0 2 24 23 22 42 9 0 -0.191377 3 0 0.280218 3 24 23 22 42 9 0 0.780245 2 0 0 2 24 23 25 29 1 180 1.53413 2 180 1.53413 2 24 25 26 27 1 180 15.6448 2 180 15.6448 2 24 25 26 45 1 180 15.6448 2 180 15.6448 2 24 29 23 25 1 180 1.53413 2 180 1.53413 2 24 29 28 27 1 180 15.6448 2 180 15.6448 2 24 29 28 47 1 180 15.6448 2 180 15.6448 2 24 44 26 25 1 180 1.53413 2 180 1.53413 2 24 48 28 29 1 180 1.53413 2 180 1.53413 2 25 24 23 43 1 180 6.79626 2 180 6.79626 2 25 24 26 44 1 180 1.53413 2 180 1.53413 2 25 24 29 28 1 180 15.6448 2 180 15.6448 2 25 24 29 48 1 180 15.6448 2 180 15.6448 2 25 26 27 28 1 180 15.6448 2 180 15.6448 2 25 26 27 46 1 180 15.6448 2 180 15.6448 2 25 44 24 26 1 180 1.53413 2 180 1.53413 2 25 45 27 26 1 180 1.53413 2 180 1.53413 2 26 25 24 29 1 180 15.6448 2 180 15.6448 2 26 25 27 45 1 180 1.53413 2 180 1.53413 2 26 27 28 29 1 180 15.6448 2 180 15.6448 2 26 27 28 47 1 180 15.6448 2 180 15.6448 2 26 45 25 27 1 180 1.53413 2 180 1.53413 2 26 46 28 27 1 180 1.53413 2 180 1.53413 2 27 26 25 44 1 180 15.6448 2 180 15.6448 2 27 26 28 46 1 180 1.53413 2 180 1.53413 2 27 28 29 48 1 180 15.6448 2 180 15.6448 2 27 46 26 28 1 180 1.53413 2 180 1.53413 2 27 47 29 28 1 180 1.53413 2 180 1.53413 2 28 24 48 29 1 180 1.53413 2 180 1.53413 2 28 27 26 45 1 180 15.6448 2 180 15.6448 2 28 27 29 47 1 180 1.53413 2 180 1.53413 2 28 47 27 29 1 180 1.53413 2 180 1.53413 2 29 24 23 43 1 180 6.79626 2 180 6.79626 2 29 24 25 44 1 180 15.6448 2 180 15.6448 2 29 24 28 48 1 180 1.53413 2 180 1.53413 2 29 28 27 46 1 180 15.6448 2 180 15.6448 2 31 8 9 32 1 180 15.6448 2 180 15.6448 2 35 16 17 36 1 180 15.6448 2 180 15.6448 2 37 20 21 39 1 0 0.839057 3 0 0.839057 3 37 20 21 40 1 0 0.839057 3 0 0.839057 3 38 20 21 39 1 0 0.839057 3 0 0.839057 3 38 20 21 40 1 0 0.839057 3 0 0.839057 3 39 21 22 41 1 0 0.839057 3 0 0.839057 3 39 21 22 42 1 0 0.839057 3 0 0.839057 3 40 21 22 41 1 0 0.839057 3 0 0.839057 3 40 21 22 42 1 0 0.839057 3 0 0.839057 3 41 22 23 43 9 0 -0.191377 3 0 0.280218 3 41 22 23 43 9 0 0.780245 2 0 0 2 41 22 23 49 1 0 0.280218 3 0 0.280218 3 42 22 23 43 9 0 -0.191377 3 0 0.280218 3 42 22 23 43 9 0 0.780245 2 0 0 2 42 22 23 49 1 0 0.280218 3 0 0.280218 3 44 25 26 45 1 180 15.6448 2 180 15.6448 2 45 26 27 46 1 180 15.6448 2 180 15.6448 2 46 27 28 47 1 180 15.6448 2 180 15.6448 2 47 28 29 48 1 180 15.6448 2 180 15.6448 2 [ moleculetype ] ; name nrexcl NA 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 Na+ 1 NA NA 1 1.000000 22.990000 [ moleculetype ] ; name nrexcl WAT 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 OW 1 WAT O 1 -0.834000 16.000000 2 HW 1 WAT H1 2 0.417000 1.008000 3 HW 1 WAT H2 3 0.417000 1.008000 #ifdef FLEXIBLE #else [ settles ] ; OW funct doh dhh 1 1 0.09572 0.15136 [ exclusions ] 1 2 3 2 1 3 3 1 2 #endif [ system ] BioSimSpace System [ molecules ] ;molecule name nr. Merged_Molecule 1 WAT 2137 NA 2 WAT 1 NA 1 CL 2 NA 2 CL 3