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; This is your topology file; "This Is A Recording" (Your Answering Machine); Include forcefield constants#include "ffgmx2.itp"[ moleculetype ]; Name nrexclProtein 3[ atoms ]; nr type resnr residu atom cgnr charge mass 1 NT 1 TYR N 1 -0.83 ; qtot: -0.83 2 H 1 TYR H1 1 0.415 ; qtot: -0.415 3 H 1 TYR H2 1 0.415 ; qtot: 0 4 C1 1 TYR CA 2 0 ; qtot: 0 5 HC 1 TYR HA 3 0 ; qtot: 0 6 C2 1 TYR CB 4 0 ; qtot: 0 7 HC 1 TYR HB1 5 0 ; qtot: 0 8 HC 1 TYR HB2 6 0 ; qtot: 0 9 CB 1 TYR CG 7 0 ; qtot: 0 10 CR6 1 TYR CD1 8 -0.14 ; qtot: -0.14 11 HCR 1 TYR HD1 8 0.14 ; qtot: 0 12 CR6 1 TYR CD2 9 -0.14 ; qtot: -0.14 13 HCR 1 TYR HD2 9 0.14 ; qtot: 0 14 CR6 1 TYR CE1 10 -0.14 ; qtot: -0.14 15 HCR 1 TYR HE1 10 0.14 ; qtot: 0 16 CR6 1 TYR CE2 11 -0.14 ; qtot: -0.14 17 HCR 1 TYR HE2 11 0.14 ; qtot: 0 18 CB 1 TYR CZ 12 0.15 ; qtot: 0.15 19 OA 1 TYR OH 12 -0.548 ; qtot: -0.398 20 HO 1 TYR HH 12 0.398 ; qtot: 2.98023e-08 21 C 1 TYR C 13 0.38 ; qtot: 0.38 22 O 1 TYR O 13 -0.38 ; qtot: 2.98023e-08 23 N 2 ALA N 14 -0.28 ; qtot: -0.28 24 H 2 ALA H 14 0.28 ; qtot: 2.98023e-08 25 C1 2 ALA CA 15 0 ; qtot: 2.98023e-08 26 HC 2 ALA HA 16 0 ; qtot: 2.98023e-08 27 C3 2 ALA CB 17 0 ; qtot: 2.98023e-08 28 HC 2 ALA HB1 18 0 ; qtot: 2.98023e-08 29 HC 2 ALA HB2 19 0 ; qtot: 2.98023e-08 30 HC 2 ALA HB3 20 0 ; qtot: 2.98023e-08 31 C 2 ALA C 21 0.38 ; qtot: 0.38 32 O 2 ALA O 21 -0.38 ; qtot: 2.98023e-08 33 N 3 SER N 22 -0.28 ; qtot: -0.28 34 H 3 SER H 22 0.28 ; qtot: 2.98023e-08 35 C1 3 SER CA 23 0 ; qtot: 2.98023e-08 36 HC 3 SER HA 24 0 ; qtot: 2.98023e-08 37 C2 3 SER CB 25 0.15 ; qtot: 0.15 38 HC 3 SER HB1 25 0 ; qtot: 0.15 39 HC 3 SER HB2 25 0 ; qtot: 0.15 40 OA 3 SER OG 25 -0.548 ; qtot: -0.398 41 HO 3 SER HG 25 0.398 ; qtot: 5.96046e-08 42 C 3 SER C 26 0.38 ; qtot: 0.38 43 O 3 SER O 26 -0.38 ; qtot: 5.96046e-08 44 N 4 THR N 27 -0.28 ; qtot: -0.28 45 H 4 THR H 27 0.28 ; qtot: 5.96046e-08 46 C1 4 THR CA 28 0 ; qtot: 5.96046e-08 47 HC 4 THR HA 29 0 ; qtot: 5.96046e-08 48 C1 4 THR CB 30 0.15 ; qtot: 0.15 49 HC 4 THR HB 30 0 ; qtot: 0.15 50 OA 4 THR OG1 30 -0.548 ; qtot: -0.398 51 HO 4 THR HG1 30 0.398 ; qtot: 8.9407e-08 52 C3 4 THR CG2 31 0 ; qtot: 8.9407e-08 53 HC 4 THR HG21 32 0 ; qtot: 8.9407e-08 54 HC 4 THR HG22 33 0 ; qtot: 8.9407e-08 55 HC 4 THR HG23 34 0 ; qtot: 8.9407e-08 56 C 4 THR C 35 0.53 ; qtot: 0.53 57 O 4 THR OT 35 -0.38 ; qtot: 0.15 58 OA 4 THR O 35 -0.548 ; qtot: -0.398 59 HO 4 THR HO 35 0.398 ; qtot: 1.19209e-07[ bonds ]; ai aj funct 1 2 1 1 3 1 1 4 1 4 5 1 4 6 1 4 21 1 6 7 1 6 8 1 6 9 1 9 10 1 9 12 1 10 11 1 10 14 1 12 13 1 12 16 1 14 15 1 14 18 1 16 17 1 16 18 1 18 19 1 19 20 1 21 22 1 21 23 1 23 24 1 23 25 1 25 26 1 25 27 1 25 31 1 27 28 1 27 29 1 27 30 1 31 32 1 31 33 1 33 34 1 33 35 1 35 36 1 35 37 1 35 42 1 37 38 1 37 39 1 37 40 1 40 41 1 42 43 1 42 44 1 44 45 1 44 46 1 46 47 1 46 48 1 46 56 1 48 49 1 48 50 1 48 52 1 50 51 1 52 53 1 52 54 1 52 55 1 56 57 1 56 58 1 58 59 1 [ pairs ]; ai aj funct 1 7 1 1 8 1 1 9 1 1 22 1 1 23 1 2 6 1 2 21 1 3 6 1 3 21 1 4 10 1 4 12 1 4 24 1 4 25 1 5 9 1 5 22 1 5 23 1 6 11 1 6 13 1 6 14 1 6 16 1 6 22 1 6 23 1 7 10 1 7 12 1 7 21 1 8 10 1 8 12 1 8 21 1 9 15 1 9 17 1 9 18 1 9 21 1 10 13 1 10 16 1 10 19 1 11 12 1 11 18 1 12 14 1 12 19 1 13 18 1 14 17 1 14 20 1 15 16 1 15 19 1 16 20 1 17 19 1 21 26 1 21 27 1 21 31 1 22 24 1 22 25 1 23 28 1 23 29 1 23 30 1 23 32 1 23 33 1 24 27 1 24 31 1 25 34 1 25 35 1 26 32 1 26 33 1 27 32 1 27 33 1 28 31 1 29 31 1 30 31 1 31 36 1 31 37 1 31 42 1 32 34 1 32 35 1 33 38 1 33 39 1 33 40 1 33 43 1 33 44 1 34 37 1 34 42 1 35 41 1 35 45 1 35 46 1 36 40 1 36 43 1 36 44 1 37 43 1 37 44 1 38 42 1 39 42 1 40 42 1 42 47 1 42 48 1 42 56 1 43 45 1 43 46 1 44 49 1 44 50 1 44 52 1 44 57 1 44 58 1 45 48 1 45 56 1 46 51 1 46 53 1 46 54 1 46 55 1 46 59 1 47 50 1 47 52 1 47 57 1 47 58 1 48 57 1 48 58 1 49 56 1 50 53 1 50 54 1 50 55 1 50 56 1 51 52 1 52 56 1 57 59 1 [ angles ]; ai aj ak funct 2 1 3 1 2 1 4 1 3 1 4 1 1 4 5 1 109.5 400 1 4 6 1 109.5 400 1 4 21 1 5 4 6 1 5 4 21 1 6 4 21 1 4 6 7 1 4 6 8 1 4 6 9 1 7 6 8 1 7 6 9 1 8 6 9 1 6 9 10 1 6 9 12 1 10 9 12 1 9 10 11 1 9 10 14 1 11 10 14 1 9 12 13 1 9 12 16 1 13 12 16 1 10 14 15 1 10 14 18 1 15 14 18 1 12 16 17 1 12 16 18 1 17 16 18 1 14 18 16 1 14 18 19 1 16 18 19 1 18 19 20 1 4 21 22 1 4 21 23 1 22 21 23 1 21 23 24 1 21 23 25 1 24 23 25 1 23 25 26 1 23 25 27 1 23 25 31 1 26 25 27 1 26 25 31 1 27 25 31 1 25 27 28 1 25 27 29 1 25 27 30 1 28 27 29 1 28 27 30 1 29 27 30 1 25 31 32 1 25 31 33 1 32 31 33 1 31 33 34 1 31 33 35 1 34 33 35 1 33 35 36 1 33 35 37 1 33 35 42 1 36 35 37 1 36 35 42 1 37 35 42 1 35 37 38 1 35 37 39 1 35 37 40 1 38 37 39 1 38 37 40 1 39 37 40 1 37 40 41 1 35 42 43 1 35 42 44 1 43 42 44 1 42 44 45 1 42 44 46 1 45 44 46 1 44 46 47 1 44 46 48 1 44 46 56 1 47 46 48 1 47 46 56 1 48 46 56 1 46 48 49 1 46 48 50 1 46 48 52 1 49 48 50 1 49 48 52 1 50 48 52 1 48 50 51 1 48 52 53 1 48 52 54 1 48 52 55 1 53 52 54 1 53 52 55 1 54 52 55 1 46 56 57 1 46 56 58 1 57 56 58 1 56 58 59 1 [ dihedrals ]; ai aj ak al funct 2 1 4 6 1 1 4 6 9 1 1 4 21 22 1 4 6 9 10 1 14 18 19 20 1 4 21 23 25 1 21 23 25 27 1 23 25 27 28 1 23 25 31 32 1 25 31 33 35 1 31 33 35 37 1 33 35 37 40 1 33 35 42 43 1 35 37 40 41 1 35 42 44 46 1 42 44 46 48 1 44 46 48 50 1 44 46 56 57 1 46 48 50 51 1 46 48 52 53 1 46 56 58 59 1 [ dihedrals ]; ai aj ak al funct 9 10 12 6 2 9 10 14 18 2 9 12 16 18 2 10 14 9 11 2 10 9 12 16 2 10 14 18 16 2 12 16 9 13 2 12 9 10 14 2 12 16 18 14 2 14 10 18 15 2 16 18 12 17 2 18 14 16 19 2 21 4 23 22 2 23 21 25 24 2 31 25 33 32 2 33 31 35 34 2 42 35 44 43 2 44 42 46 45 2 [ distance_restraints ]; ai aj type index type low up1 up2 fac15 53 1 0 1 0.0 0.3 0.4 1.015 54 1 0 1 0.0 0.3 0.4 1.015 55 1 0 1 0.0 0.3 0.4 1.017 53 1 0 1 0.0 0.3 0.4 1.017 54 1 0 1 0.0 0.3 0.4 1.017 55 1 0 1 0.0 0.3 0.4 1.015 38 1 1 1 0.0 0.3 0.4 1.015 39 1 1 1 0.0 0.3 0.4 1.017 38 1 1 1 0.0 0.3 0.4 1.017 39 1 1 1 0.0 0.3 0.4 1.0; Include water topology#ifdef FLEX_SPC#include "flexspc.itp"#else#include "spc.itp"#endif[ system ]; NameProtein in Water[ molecules ]; Compound #molsProtein 1?? 快捷鍵說明
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