; ; File '2z32_B.itp' was generated ; By user: ecino (130674) ; On host: req769 ; At date: Thu Sep 3 16:25:30 2009 ; ; This is your include topology file ; Protein in water t= 50000.00391 ; [ moleculetype ] ; Name nrexcl Protein_B 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass typeB chargeB massB 1 NL 1 GLN N 1 1.290e-01 1.401e+01 NL_d 0.000000 1.401e+01 2 H 1 GLN H1 1 2.480e-01 1.008e+00 H_d 0.000000 1.008e+00 3 H 1 GLN H2 1 2.480e-01 1.008e+00 H_d 0.000000 1.008e+00 4 H 1 GLN H3 1 2.480e-01 1.008e+00 H_d 0.000000 1.008e+00 5 CH1 1 GLN CA 1 1.270e-01 1.302e+01 CH1_d 0.000000 1.302e+01 6 CH2 1 GLN CB 2 0.000e+00 1.403e+01 CH2_d 0.000000 1.403e+01 7 CH2 1 GLN CG 2 0.000e+00 1.403e+01 CH2_d 0.000000 1.403e+01 8 C 1 GLN CD 3 2.900e-01 1.201e+01 C_d 0.000000 1.201e+01 9 O 1 GLN OE1 3 -4.500e-01 1.600e+01 O_d 0.000000 1.600e+01 10 NT 1 GLN NE2 3 -7.200e-01 1.401e+01 NT_d 0.000000 1.401e+01 11 H 1 GLN HE21 3 4.400e-01 1.008e+00 H_d 0.000000 1.008e+00 12 H 1 GLN HE22 3 4.400e-01 1.008e+00 H_d 0.000000 1.008e+00 13 C 1 GLN C 4 4.500e-01 1.201e+01 C_d 0.000000 1.201e+01 14 O 1 GLN O 4 -4.500e-01 1.600e+01 O_d 0.000000 1.600e+01 15 N 2 ASN N 5 -3.100e-01 1.401e+01 N_d 0.000000 1.401e+01 16 H 2 ASN H 5 3.100e-01 1.008e+00 H_d 0.000000 1.008e+00 17 CH1 2 ASN CA 6 0.000e+00 1.302e+01 CH1_d 0.000000 1.302e+01 18 CH2 2 ASN CB 6 0.000e+00 1.403e+01 CH2_d 0.000000 1.403e+01 19 C 2 ASN CG 7 2.900e-01 1.201e+01 C_d 0.000000 1.201e+01 20 O 2 ASN OD1 7 -4.500e-01 1.600e+01 O_d 0.000000 1.600e+01 21 NT 2 ASN ND2 7 -7.200e-01 1.401e+01 NT_d 0.000000 1.401e+01 22 H 2 ASN HD21 7 4.400e-01 1.008e+00 H_d 0.000000 1.008e+00 23 H 2 ASN HD22 7 4.400e-01 1.008e+00 H_d 0.000000 1.008e+00 24 C 2 ASN C 8 4.500e-01 1.201e+01 C_d 0.000000 1.201e+01 25 O 2 ASN O 8 -4.500e-01 1.600e+01 O_d 0.000000 1.600e+01 26 N 3 GLU N 9 -3.100e-01 1.401e+01 N_d 0.000000 1.401e+01 27 H 3 GLU H 9 3.100e-01 1.008e+00 H_d 0.000000 1.008e+00 28 CH1 3 GLU CA 10 0.000e+00 1.302e+01 CH1_d 0.000000 1.302e+01 29 CH2 3 GLU CB 10 0.000e+00 1.403e+01 CH2_d 0.000000 1.403e+01 30 CH2 3 GLU CG 10 0.000e+00 1.403e+01 CH2_d 0.000000 1.403e+01 31 C 3 GLU CD 11 2.700e-01 1.201e+01 C_d 0.000000 1.201e+01 32 OM 3 GLU OE1 11 -6.350e-01 1.600e+01 OM_d 0.000000 1.600e+01 33 OM 3 GLU OE2 11 -6.350e-01 1.600e+01 OM_d 0.000000 1.600e+01 34 C 3 GLU C 12 4.500e-01 1.201e+01 C_d 0.000000 1.201e+01 35 O 3 GLU O 12 -4.500e-01 1.600e+01 O_d 0.000000 1.600e+01 36 N 4 GLU N 13 -3.100e-01 1.401e+01 N_d 0.000000 1.401e+01 37 H 4 GLU H 13 3.100e-01 1.008e+00 H_d 0.000000 1.008e+00 38 CH1 4 GLU CA 14 0.000e+00 1.302e+01 CH1_d 0.000000 1.302e+01 39 CH2 4 GLU CB 14 0.000e+00 1.403e+01 CH2_d 0.000000 1.403e+01 40 CH2 4 GLU CG 14 0.000e+00 1.403e+01 CH2_d 0.000000 1.403e+01 41 C 4 GLU CD 15 2.700e-01 1.201e+01 C_d 0.000000 1.201e+01 42 OM 4 GLU OE1 15 -6.350e-01 1.600e+01 OM_d 0.000000 1.600e+01 43 OM 4 GLU OE2 15 -6.350e-01 1.600e+01 OM_d 0.000000 1.600e+01 44 C 4 GLU C 16 4.500e-01 1.201e+01 C_d 0.000000 1.201e+01 45 O 4 GLU O 16 -4.500e-01 1.600e+01 O_d 0.000000 1.600e+01 46 N 5 ASN N 17 -3.100e-01 1.401e+01 N_d 0.000000 1.401e+01 47 H 5 ASN H 17 3.100e-01 1.008e+00 H_d 0.000000 1.008e+00 48 CH1 5 ASN CA 18 0.000e+00 1.302e+01 CH1_d 0.000000 1.302e+01 49 CH2 5 ASN CB 18 0.000e+00 1.403e+01 CH2_d 0.000000 1.403e+01 50 C 5 ASN CG 19 2.900e-01 1.201e+01 C_d 0.000000 1.201e+01 51 O 5 ASN OD1 19 -4.500e-01 1.600e+01 O_d 0.000000 1.600e+01 52 NT 5 ASN ND2 19 -7.200e-01 1.401e+01 NT_d 0.000000 1.401e+01 53 H 5 ASN HD21 19 4.400e-01 1.008e+00 H_d 0.000000 1.008e+00 54 H 5 ASN HD22 19 4.400e-01 1.008e+00 H_d 0.000000 1.008e+00 55 C 5 ASN C 20 4.500e-01 1.201e+01 C_d 0.000000 1.201e+01 56 O 5 ASN O 20 -4.500e-01 1.600e+01 O_d 0.000000 1.600e+01 57 N 6 GLY N 21 -3.100e-01 1.401e+01 N_d 0.000000 1.401e+01 58 H 6 GLY H 21 3.100e-01 1.008e+00 H_d 0.000000 1.008e+00 59 CH2 6 GLY CA 22 0.000e+00 1.403e+01 CH2_d 0.000000 1.403e+01 60 C 6 GLY C 23 4.500e-01 1.201e+01 C_d 0.000000 1.201e+01 61 O 6 GLY O 23 -4.500e-01 1.600e+01 O_d 0.000000 1.600e+01 62 N 7 GLU N 24 -3.100e-01 1.401e+01 N_d 0.000000 1.401e+01 63 H 7 GLU H 24 3.100e-01 1.008e+00 H_d 0.000000 1.008e+00 64 CH1 7 GLU CA 25 0.000e+00 1.302e+01 CH1_d 0.000000 1.302e+01 65 CH2 7 GLU CB 25 0.000e+00 1.403e+01 CH2_d 0.000000 1.403e+01 66 CH2 7 GLU CG 25 0.000e+00 1.403e+01 CH2_d 0.000000 1.403e+01 67 C 7 GLU CD 26 2.700e-01 1.201e+01 C_d 0.000000 1.201e+01 68 OM 7 GLU OE1 26 -6.350e-01 1.600e+01 OM_d 0.000000 1.600e+01 69 OM 7 GLU OE2 26 -6.350e-01 1.600e+01 OM_d 0.000000 1.600e+01 70 C 7 GLU C 27 4.500e-01 1.201e+01 C_d 0.000000 1.201e+01 71 O 7 GLU O 27 -4.500e-01 1.600e+01 O_d 0.000000 1.600e+01 72 N 8 GLN N 28 -3.100e-01 1.401e+01 N_d 0.000000 1.401e+01 73 H 8 GLN H 28 3.100e-01 1.008e+00 H_d 0.000000 1.008e+00 74 CH1 8 GLN CA 29 0.000e+00 1.302e+01 CH1_d 0.000000 1.302e+01 75 CH2 8 GLN CB 29 0.000e+00 1.403e+01 CH2_d 0.000000 1.403e+01 76 CH2 8 GLN CG 29 0.000e+00 1.403e+01 CH2_d 0.000000 1.403e+01 77 C 8 GLN CD 30 2.900e-01 1.201e+01 C_d 0.000000 1.201e+01 78 O 8 GLN OE1 30 -4.500e-01 1.600e+01 O_d 0.000000 1.600e+01 79 NT 8 GLN NE2 30 -7.200e-01 1.401e+01 NT_d 0.000000 1.401e+01 80 H 8 GLN HE21 30 4.400e-01 1.008e+00 H_d 0.000000 1.008e+00 81 H 8 GLN HE22 30 4.400e-01 1.008e+00 H_d 0.000000 1.008e+00 82 C 8 GLN C 31 4.500e-01 1.201e+01 C_d 0.000000 1.201e+01 83 O 8 GLN O 31 -4.500e-01 1.600e+01 O_d 0.000000 1.600e+01 84 N 9 GLU N 32 -3.100e-01 1.401e+01 N_d 0.000000 1.401e+01 85 H 9 GLU H 32 3.100e-01 1.008e+00 H_d 0.000000 1.008e+00 86 CH1 9 GLU CA 33 0.000e+00 1.302e+01 CH1_d 0.000000 1.302e+01 87 CH2 9 GLU CB 33 0.000e+00 1.403e+01 CH2_d 0.000000 1.403e+01 88 CH2 9 GLU CG 33 0.000e+00 1.403e+01 CH2_d 0.000000 1.403e+01 89 C 9 GLU CD 34 2.700e-01 1.201e+01 C_d 0.000000 1.201e+01 90 OM 9 GLU OE1 34 -6.350e-01 1.600e+01 OM_d 0.000000 1.600e+01 91 OM 9 GLU OE2 34 -6.350e-01 1.600e+01 OM_d 0.000000 1.600e+01 92 C 9 GLU C 35 2.700e-01 1.201e+01 C_d 0.000000 1.201e+01 93 OM 9 GLU O1 35 -6.350e-01 1.600e+01 OM_d 0.000000 1.600e+01 94 OM 9 GLU O2 35 -6.350e-01 1.600e+01 OM_d 0.000000 1.600e+01 [ bonds ] ; ai aj funct c0 c1 c2 c3 1 2 2 gb_2 1 3 2 gb_2 1 4 2 gb_2 1 5 2 gb_21 5 6 2 gb_27 5 13 2 gb_27 6 7 2 gb_27 7 8 2 gb_27 8 9 2 gb_5 8 10 2 gb_9 10 11 2 gb_2 10 12 2 gb_2 13 14 2 gb_5 13 15 2 gb_10 15 16 2 gb_2 15 17 2 gb_21 17 18 2 gb_27 17 24 2 gb_27 18 19 2 gb_27 19 20 2 gb_5 19 21 2 gb_9 21 22 2 gb_2 21 23 2 gb_2 24 25 2 gb_5 24 26 2 gb_10 26 27 2 gb_2 26 28 2 gb_21 28 29 2 gb_27 28 34 2 gb_27 29 30 2 gb_27 30 31 2 gb_27 31 32 2 gb_6 31 33 2 gb_6 34 35 2 gb_5 34 36 2 gb_10 36 37 2 gb_2 36 38 2 gb_21 38 39 2 gb_27 38 44 2 gb_27 39 40 2 gb_27 40 41 2 gb_27 41 42 2 gb_6 41 43 2 gb_6 44 45 2 gb_5 44 46 2 gb_10 46 47 2 gb_2 46 48 2 gb_21 48 49 2 gb_27 48 55 2 gb_27 49 50 2 gb_27 50 51 2 gb_5 50 52 2 gb_9 52 53 2 gb_2 52 54 2 gb_2 55 56 2 gb_5 55 57 2 gb_10 57 58 2 gb_2 57 59 2 gb_21 59 60 2 gb_27 60 61 2 gb_5 60 62 2 gb_10 62 63 2 gb_2 62 64 2 gb_21 64 65 2 gb_27 64 70 2 gb_27 65 66 2 gb_27 66 67 2 gb_27 67 68 2 gb_6 67 69 2 gb_6 70 71 2 gb_5 70 72 2 gb_10 72 73 2 gb_2 72 74 2 gb_21 74 75 2 gb_27 74 82 2 gb_27 75 76 2 gb_27 76 77 2 gb_27 77 78 2 gb_5 77 79 2 gb_9 79 80 2 gb_2 79 81 2 gb_2 82 83 2 gb_5 82 84 2 gb_10 84 85 2 gb_2 84 86 2 gb_21 86 87 2 gb_27 86 92 2 gb_27 87 88 2 gb_27 88 89 2 gb_27 89 90 2 gb_6 89 91 2 gb_6 92 93 2 gb_6 92 94 2 gb_6 [ pairs ] ; ai aj funct c0 c1 c2 c3 1 7 1 1 14 1 1 15 1 2 6 1 2 13 1 3 6 1 3 13 1 4 6 1 4 13 1 5 8 1 5 16 1 5 17 1 6 9 1 6 10 1 6 14 1 6 15 1 7 11 1 7 12 1 7 13 1 9 11 1 9 12 1 13 18 1 13 24 1 14 16 1 14 17 1 15 19 1 15 25 1 15 26 1 16 18 1 16 24 1 17 20 1 17 21 1 17 27 1 17 28 1 18 22 1 18 23 1 18 25 1 18 26 1 19 24 1 20 22 1 20 23 1 24 29 1 24 34 1 25 27 1 25 28 1 26 30 1 26 35 1 26 36 1 27 29 1 27 34 1 28 31 1 28 37 1 28 38 1 29 32 1 29 33 1 29 35 1 29 36 1 30 34 1 34 39 1 34 44 1 35 37 1 35 38 1 36 40 1 36 45 1 36 46 1 37 39 1 37 44 1 38 41 1 38 47 1 38 48 1 39 42 1 39 43 1 39 45 1 39 46 1 40 44 1 44 49 1 44 55 1 45 47 1 45 48 1 46 50 1 46 56 1 46 57 1 47 49 1 47 55 1 48 51 1 48 52 1 48 58 1 48 59 1 49 53 1 49 54 1 49 56 1 49 57 1 50 55 1 51 53 1 51 54 1 55 60 1 56 58 1 56 59 1 57 61 1 57 62 1 58 60 1 59 63 1 59 64 1 60 65 1 60 70 1 61 63 1 61 64 1 62 66 1 62 71 1 62 72 1 63 65 1 63 70 1 64 67 1 64 73 1 64 74 1 65 68 1 65 69 1 65 71 1 65 72 1 66 70 1 70 75 1 70 82 1 71 73 1 71 74 1 72 76 1 72 83 1 72 84 1 73 75 1 73 82 1 74 77 1 74 85 1 74 86 1 75 78 1 75 79 1 75 83 1 75 84 1 76 80 1 76 81 1 76 82 1 78 80 1 78 81 1 82 87 1 82 92 1 83 85 1 83 86 1 84 88 1 84 93 1 84 94 1 85 87 1 85 92 1 86 89 1 87 90 1 87 91 1 87 93 1 87 94 1 88 92 1 [ angles ] ; ai aj ak funct c0 c1 c2 c3 2 1 3 2 ga_10 2 1 4 2 ga_10 2 1 5 2 ga_11 3 1 4 2 ga_10 3 1 5 2 ga_11 4 1 5 2 ga_11 1 5 6 2 ga_13 1 5 13 2 ga_13 6 5 13 2 ga_13 5 6 7 2 ga_15 6 7 8 2 ga_15 7 8 9 2 ga_30 7 8 10 2 ga_19 9 8 10 2 ga_33 8 10 11 2 ga_23 8 10 12 2 ga_23 11 10 12 2 ga_24 5 13 14 2 ga_30 5 13 15 2 ga_19 14 13 15 2 ga_33 13 15 16 2 ga_32 13 15 17 2 ga_31 16 15 17 2 ga_18 15 17 18 2 ga_13 15 17 24 2 ga_13 18 17 24 2 ga_13 17 18 19 2 ga_15 18 19 20 2 ga_30 18 19 21 2 ga_19 20 19 21 2 ga_33 19 21 22 2 ga_23 19 21 23 2 ga_23 22 21 23 2 ga_24 17 24 25 2 ga_30 17 24 26 2 ga_19 25 24 26 2 ga_33 24 26 27 2 ga_32 24 26 28 2 ga_31 27 26 28 2 ga_18 26 28 29 2 ga_13 26 28 34 2 ga_13 29 28 34 2 ga_13 28 29 30 2 ga_15 29 30 31 2 ga_15 30 31 32 2 ga_22 30 31 33 2 ga_22 32 31 33 2 ga_38 28 34 35 2 ga_30 28 34 36 2 ga_19 35 34 36 2 ga_33 34 36 37 2 ga_32 34 36 38 2 ga_31 37 36 38 2 ga_18 36 38 39 2 ga_13 36 38 44 2 ga_13 39 38 44 2 ga_13 38 39 40 2 ga_15 39 40 41 2 ga_15 40 41 42 2 ga_22 40 41 43 2 ga_22 42 41 43 2 ga_38 38 44 45 2 ga_30 38 44 46 2 ga_19 45 44 46 2 ga_33 44 46 47 2 ga_32 44 46 48 2 ga_31 47 46 48 2 ga_18 46 48 49 2 ga_13 46 48 55 2 ga_13 49 48 55 2 ga_13 48 49 50 2 ga_15 49 50 51 2 ga_30 49 50 52 2 ga_19 51 50 52 2 ga_33 50 52 53 2 ga_23 50 52 54 2 ga_23 53 52 54 2 ga_24 48 55 56 2 ga_30 48 55 57 2 ga_19 56 55 57 2 ga_33 55 57 58 2 ga_32 55 57 59 2 ga_31 58 57 59 2 ga_18 57 59 60 2 ga_13 59 60 61 2 ga_30 59 60 62 2 ga_19 61 60 62 2 ga_33 60 62 63 2 ga_32 60 62 64 2 ga_31 63 62 64 2 ga_18 62 64 65 2 ga_13 62 64 70 2 ga_13 65 64 70 2 ga_13 64 65 66 2 ga_15 65 66 67 2 ga_15 66 67 68 2 ga_22 66 67 69 2 ga_22 68 67 69 2 ga_38 64 70 71 2 ga_30 64 70 72 2 ga_19 71 70 72 2 ga_33 70 72 73 2 ga_32 70 72 74 2 ga_31 73 72 74 2 ga_18 72 74 75 2 ga_13 72 74 82 2 ga_13 75 74 82 2 ga_13 74 75 76 2 ga_15 75 76 77 2 ga_15 76 77 78 2 ga_30 76 77 79 2 ga_19 78 77 79 2 ga_33 77 79 80 2 ga_23 77 79 81 2 ga_23 80 79 81 2 ga_24 74 82 83 2 ga_30 74 82 84 2 ga_19 83 82 84 2 ga_33 82 84 85 2 ga_32 82 84 86 2 ga_31 85 84 86 2 ga_18 84 86 87 2 ga_13 84 86 92 2 ga_13 87 86 92 2 ga_13 86 87 88 2 ga_15 87 88 89 2 ga_15 88 89 90 2 ga_22 88 89 91 2 ga_22 90 89 91 2 ga_38 86 92 93 2 ga_22 86 92 94 2 ga_22 93 92 94 2 ga_38 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 c4 c5 2 1 5 13 1 gd_29 1 5 6 7 1 gd_34 1 5 13 15 1 gd_40 5 6 7 8 1 gd_34 6 7 8 10 1 gd_40 7 8 10 11 1 gd_14 5 13 15 17 1 gd_14 13 15 17 24 1 gd_39 15 17 18 19 1 gd_34 15 17 24 26 1 gd_40 17 18 19 21 1 gd_40 18 19 21 22 1 gd_14 17 24 26 28 1 gd_14 24 26 28 34 1 gd_39 26 28 29 30 1 gd_34 26 28 34 36 1 gd_40 28 29 30 31 1 gd_34 29 30 31 33 1 gd_40 28 34 36 38 1 gd_14 34 36 38 44 1 gd_39 36 38 39 40 1 gd_34 36 38 44 46 1 gd_40 38 39 40 41 1 gd_34 39 40 41 43 1 gd_40 38 44 46 48 1 gd_14 44 46 48 55 1 gd_39 46 48 49 50 1 gd_34 46 48 55 57 1 gd_40 48 49 50 52 1 gd_40 49 50 52 53 1 gd_14 48 55 57 59 1 gd_14 55 57 59 60 1 gd_39 57 59 60 62 1 gd_40 59 60 62 64 1 gd_14 60 62 64 70 1 gd_39 62 64 65 66 1 gd_34 62 64 70 72 1 gd_40 64 65 66 67 1 gd_34 65 66 67 69 1 gd_40 64 70 72 74 1 gd_14 70 72 74 82 1 gd_39 72 74 75 76 1 gd_34 72 74 82 84 1 gd_40 74 75 76 77 1 gd_34 75 76 77 79 1 gd_40 76 77 79 80 1 gd_14 74 82 84 86 1 gd_14 82 84 86 92 1 gd_39 84 86 87 88 1 gd_34 84 86 92 94 1 gd_40 86 87 88 89 1 gd_34 87 88 89 91 1 gd_40 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 5 1 13 6 2 gi_2 7 10 9 8 2 gi_1 8 12 11 10 2 gi_1 13 5 15 14 2 gi_1 15 13 17 16 2 gi_1 17 15 24 18 2 gi_2 18 21 20 19 2 gi_1 19 23 22 21 2 gi_1 24 17 26 25 2 gi_1 26 24 28 27 2 gi_1 28 26 34 29 2 gi_2 30 33 32 31 2 gi_1 34 28 36 35 2 gi_1 36 34 38 37 2 gi_1 38 36 44 39 2 gi_2 40 43 42 41 2 gi_1 44 38 46 45 2 gi_1 46 44 48 47 2 gi_1 48 46 55 49 2 gi_2 49 52 51 50 2 gi_1 50 54 53 52 2 gi_1 55 48 57 56 2 gi_1 57 55 59 58 2 gi_1 60 59 62 61 2 gi_1 62 60 64 63 2 gi_1 64 62 70 65 2 gi_2 66 69 68 67 2 gi_1 70 64 72 71 2 gi_1 72 70 74 73 2 gi_1 74 72 82 75 2 gi_2 76 79 78 77 2 gi_1 77 81 80 79 2 gi_1 82 74 84 83 2 gi_1 84 82 86 85 2 gi_1 86 84 92 87 2 gi_2 88 91 90 89 2 gi_1 92 86 94 93 2 gi_1 ; Include Position restraint file #ifdef POSRES #include "posre_B.itp" #endif