; ; ; This file was generated by PRODRG version AA100323.0717 ; PRODRG written/copyrighted by Daan van Aalten ; and Alexander Schuettelkopf ; ; Questions/comments to dava@davapc1.bioch.dundee.ac.uk ; ; When using this software in a publication, cite: ; A. W. Schuettelkopf and D. M. F. van Aalten (2004). ; PRODRG - a tool for high-throughput crystallography ; of protein-ligand complexes. ; Acta Crystallogr. D60, 1355--1363. ; ; [ moleculetype ] ; Name nrexcl AMO 3 [ atoms ] ; nr type resnr resid atom cgnr charge mass 1 CH3 1 AMO CBE 1 -0.011 15.0350 2 CH2 1 AMO CBD 1 0.011 14.0270 3 CH2 1 AMO CBC 2 0.000 14.0270 4 CH2 1 AMO CBB 2 0.000 14.0270 5 CH2 1 AMO CBA 2 0.001 14.0270 6 CH2 1 AMO CAZ 2 -0.001 14.0270 7 CH2 1 AMO CAY 3 0.000 14.0270 8 CH2 1 AMO CAX 3 0.002 14.0270 9 CH2 1 AMO CAW 3 0.000 14.0270 10 CH2 1 AMO CAV 3 0.000 14.0270 11 CH2 1 AMO CAU 3 0.000 14.0270 12 CH2 1 AMO CAT 3 -0.001 14.0270 13 CH2 1 AMO CAS 3 -0.001 14.0270 14 CH2 1 AMO CAR 4 0.037 14.0270 15 CH2 1 AMO CAQ 4 0.038 14.0270 16 CH2 1 AMO CAP 4 0.038 14.0270 17 CH2 1 AMO CAO 4 0.036 14.0270 18 CH2 1 AMO CAN 4 0.038 14.0270 19 C 1 AMO CAL 4 0.219 12.0110 20 O 1 AMO OAM 4 -0.406 15.9994 21 C 1 AMO CAJ 5 -0.002 12.0110 22 CR1 1 AMO CAK 5 -0.002 12.0110 23 HC 1 AMO HAK 5 0.006 1.0080 24 C 1 AMO CAE 5 -0.002 12.0110 25 SDMSO 1 AMO SAB 6 1.652 32.0600 26 OM 1 AMO OAC 6 -0.569 15.9994 27 OM 1 AMO OAD 6 -0.569 15.9994 28 OM 1 AMO OAA 6 -0.569 15.9994 29 CR1 1 AMO CAI 6 -0.015 12.0110 30 HC 1 AMO HAI 6 0.001 1.0080 31 CR1 1 AMO CAG 6 -0.016 12.0110 32 HC 1 AMO HAG 6 0.001 1.0080 33 C 1 AMO CAF 6 0.084 12.0110 34 N 1 AMO NAH 7 0.032 14.0067 35 H 1 AMO HAH 7 -0.027 1.0080 36 C 1 AMO CBF 7 0.032 12.0110 37 CR1 1 AMO CBJ 7 -0.037 12.0110 38 HC 1 AMO HBQ 7 0.000 1.0080 39 CR1 1 AMO CBK 8 -0.021 12.0110 40 HC 1 AMO HBR 8 0.001 1.0080 41 CR1 1 AMO CBG 8 -0.020 12.0110 42 HC 1 AMO HBO 8 0.000 1.0080 43 CR1 1 AMO CBH 8 -0.021 12.0110 44 HC 1 AMO HBP 8 0.001 1.0080 45 C 1 AMO CBI 8 0.060 12.0110 46 N 1 AMO NBL 9 0.044 14.0067 47 H 1 AMO HBZ 9 -0.020 1.0080 48 C 1 AMO CBM 9 0.044 12.0110 49 CR1 1 AMO CBO 9 -0.028 12.0110 50 HC 1 AMO HBT 9 0.000 1.0080 51 C 1 AMO CBP 9 -0.040 12.0110 52 SDMSO 1 AMO SCA 10 1.652 32.0600 53 OM 1 AMO OCC 10 -0.569 15.9994 54 OM 1 AMO OCD 10 -0.569 15.9994 55 OM 1 AMO OCB 10 -0.569 15.9994 56 CR1 1 AMO CBN 10 -0.015 12.0110 57 HC 1 AMO HBS 10 0.001 1.0080 58 CR1 1 AMO CBR 10 -0.016 12.0110 59 HC 1 AMO HBU 10 0.001 1.0080 60 C 1 AMO CBQ 10 0.084 12.0110 61 N 1 AMO NBS 11 0.032 14.0067 62 H 1 AMO HB0 11 -0.027 1.0080 63 C 1 AMO CBT 11 0.032 12.0110 64 CR1 1 AMO CBU 11 -0.037 12.0110 65 HC 1 AMO HBV 11 0.000 1.0080 66 CR1 1 AMO CBV 12 -0.019 12.0110 67 HC 1 AMO HBW 12 0.001 1.0080 68 C 1 AMO CBW 12 0.064 12.0110 69 NT 1 AMO NBZ 12 0.019 14.0067 70 H 1 AMO HB2 12 -0.014 1.0080 71 H 1 AMO HB1 12 -0.014 1.0080 72 CR1 1 AMO CBY 12 -0.020 12.0110 73 HC 1 AMO HBY 12 0.001 1.0080 74 CR1 1 AMO CBX 12 -0.019 12.0110 75 HC 1 AMO HBX 12 0.001 1.0080 [ bonds ] ; ai aj fu c0, c1, ... 2 1 2 0.153 7150000.0 0.153 7150000.0 ; CBD CBE 2 3 2 0.153 7150000.0 0.153 7150000.0 ; CBD CBC 3 4 2 0.153 7150000.0 0.153 7150000.0 ; CBC CBB 4 5 2 0.153 7150000.0 0.153 7150000.0 ; CBB CBA 5 6 2 0.153 7150000.0 0.153 7150000.0 ; CBA CAZ 6 7 2 0.153 7150000.0 0.153 7150000.0 ; CAZ CAY 7 8 2 0.153 7150000.0 0.153 7150000.0 ; CAY CAX 8 9 2 0.153 7150000.0 0.153 7150000.0 ; CAX CAW 9 10 2 0.153 7150000.0 0.153 7150000.0 ; CAW CAV 10 11 2 0.153 7150000.0 0.153 7150000.0 ; CAV CAU 11 12 2 0.153 7150000.0 0.153 7150000.0 ; CAU CAT 12 13 2 0.153 7150000.0 0.153 7150000.0 ; CAT CAS 13 14 2 0.153 7150000.0 0.153 7150000.0 ; CAS CAR 14 15 2 0.153 7150000.0 0.153 7150000.0 ; CAR CAQ 15 16 2 0.153 7150000.0 0.153 7150000.0 ; CAQ CAP 16 17 2 0.153 7150000.0 0.153 7150000.0 ; CAP CAO 17 18 2 0.153 7150000.0 0.153 7150000.0 ; CAO CAN 19 18 2 0.153 7150000.0 0.153 7150000.0 ; CAL CAN 19 20 2 0.123 16600000.0 0.123 16600000.0 ; CAL OAM 21 19 2 0.139 10800000.0 0.139 10800000.0 ; CAJ CAL 21 22 2 0.139 10800000.0 0.139 10800000.0 ; CAJ CAK 21 29 2 0.139 10800000.0 0.139 10800000.0 ; CAJ CAI 22 23 2 0.109 12300000.0 0.109 12300000.0 ; CAK HAK 24 22 2 0.139 10800000.0 0.139 10800000.0 ; CAE CAK 24 25 2 0.175 2619184.0 0.175 2619184.0 ; CAE SAB 24 33 2 0.139 10800000.0 0.139 10800000.0 ; CAE CAF 25 26 2 0.153 8040000.0 0.153 8040000.0 ; SAB OAC 25 27 2 0.153 8040000.0 0.153 8040000.0 ; SAB OAD 25 28 2 0.153 8040000.0 0.153 8040000.0 ; SAB OAA 29 30 2 0.109 12300000.0 0.109 12300000.0 ; CAI HAI 29 31 2 0.139 10800000.0 0.139 10800000.0 ; CAI CAG 31 32 2 0.109 12300000.0 0.109 12300000.0 ; CAG HAG 33 31 2 0.139 10800000.0 0.139 10800000.0 ; CAF CAG 33 34 2 0.133 10600000.0 0.133 10600000.0 ; CAF NAH 34 35 2 0.100 18700000.0 0.100 18700000.0 ; NAH HAH 36 34 2 0.133 10600000.0 0.133 10600000.0 ; CBF NAH 36 37 2 0.139 10800000.0 0.139 10800000.0 ; CBF CBJ 36 41 2 0.139 10800000.0 0.139 10800000.0 ; CBF CBG 37 38 2 0.109 12300000.0 0.109 12300000.0 ; CBJ HBQ 37 39 2 0.139 10800000.0 0.139 10800000.0 ; CBJ CBK 39 40 2 0.109 12300000.0 0.109 12300000.0 ; CBK HBR 45 39 2 0.139 10800000.0 0.139 10800000.0 ; CBI CBK 41 42 2 0.109 12300000.0 0.109 12300000.0 ; CBG HBO 41 43 2 0.139 10800000.0 0.139 10800000.0 ; CBG CBH 43 44 2 0.109 12300000.0 0.109 12300000.0 ; CBH HBP 45 43 2 0.139 10800000.0 0.139 10800000.0 ; CBI CBH 45 46 2 0.133 10600000.0 0.133 10600000.0 ; CBI NBL 46 47 2 0.100 18700000.0 0.100 18700000.0 ; NBL HBZ 48 46 2 0.133 10600000.0 0.133 10600000.0 ; CBM NBL 48 49 2 0.139 10800000.0 0.139 10800000.0 ; CBM CBO 48 56 2 0.139 10800000.0 0.139 10800000.0 ; CBM CBN 49 50 2 0.109 12300000.0 0.109 12300000.0 ; CBO HBT 51 49 2 0.139 10800000.0 0.139 10800000.0 ; CBP CBO 51 52 2 0.175 2619184.0 0.175 2619184.0 ; CBP SCA 51 60 2 0.139 10800000.0 0.139 10800000.0 ; CBP CBQ 52 53 2 0.153 8040000.0 0.153 8040000.0 ; SCA OCC 52 54 2 0.153 8040000.0 0.153 8040000.0 ; SCA OCD 52 55 2 0.153 8040000.0 0.153 8040000.0 ; SCA OCB 56 57 2 0.109 12300000.0 0.109 12300000.0 ; CBN HBS 56 58 2 0.139 10800000.0 0.139 10800000.0 ; CBN CBR 58 59 2 0.109 12300000.0 0.109 12300000.0 ; CBR HBU 60 58 2 0.139 10800000.0 0.139 10800000.0 ; CBQ CBR 60 61 2 0.133 10600000.0 0.133 10600000.0 ; CBQ NBS 61 62 2 0.100 18700000.0 0.100 18700000.0 ; NBS HB0 63 61 2 0.133 10600000.0 0.133 10600000.0 ; CBT NBS 63 64 2 0.139 10800000.0 0.139 10800000.0 ; CBT CBU 63 74 2 0.139 10800000.0 0.139 10800000.0 ; CBT CBX 64 65 2 0.109 12300000.0 0.109 12300000.0 ; CBU HBV 64 66 2 0.139 10800000.0 0.139 10800000.0 ; CBU CBV 66 67 2 0.109 12300000.0 0.109 12300000.0 ; CBV HBW 68 66 2 0.139 10800000.0 0.139 10800000.0 ; CBW CBV 68 69 2 0.133 10600000.0 0.133 10600000.0 ; CBW NBZ 68 72 2 0.139 10800000.0 0.139 10800000.0 ; CBW CBY 69 70 2 0.100 18700000.0 0.100 18700000.0 ; NBZ HB2 69 71 2 0.100 18700000.0 0.100 18700000.0 ; NBZ HB1 72 73 2 0.109 12300000.0 0.109 12300000.0 ; CBY HBY 72 74 2 0.139 10800000.0 0.139 10800000.0 ; CBY CBX 74 75 2 0.109 12300000.0 0.109 12300000.0 ; CBX HBX [ pairs ] ; ai aj fu c0, c1, ... 1 4 1 ; CBE CBB 2 5 1 ; CBD CBA 3 6 1 ; CBC CAZ 4 7 1 ; CBB CAY 5 8 1 ; CBA CAX 6 9 1 ; CAZ CAW 7 10 1 ; CAY CAV 8 11 1 ; CAX CAU 9 12 1 ; CAW CAT 10 13 1 ; CAV CAS 11 14 1 ; CAU CAR 12 15 1 ; CAT CAQ 13 16 1 ; CAS CAP 14 17 1 ; CAR CAO 15 18 1 ; CAQ CAN 16 19 1 ; CAP CAL 17 20 1 ; CAO OAM 17 21 1 ; CAO CAJ 18 22 1 ; CAN CAK 18 29 1 ; CAN CAI 19 23 1 ; CAL HAK 19 24 1 ; CAL CAE 19 30 1 ; CAL HAI 19 31 1 ; CAL CAG 20 22 1 ; OAM CAK 20 29 1 ; OAM CAI 21 25 1 ; CAJ SAB 21 32 1 ; CAJ HAG 21 33 1 ; CAJ CAF 22 26 1 ; CAK OAC 22 27 1 ; CAK OAD 22 28 1 ; CAK OAA 22 30 1 ; CAK HAI 22 31 1 ; CAK CAG 22 34 1 ; CAK NAH 23 25 1 ; HAK SAB 23 29 1 ; HAK CAI 23 33 1 ; HAK CAF 24 29 1 ; CAE CAI 24 32 1 ; CAE HAG 24 35 1 ; CAE HAH 24 36 1 ; CAE CBF 25 31 1 ; SAB CAG 25 34 1 ; SAB NAH 26 33 1 ; OAC CAF 27 33 1 ; OAD CAF 28 33 1 ; OAA CAF 29 34 1 ; CAI NAH 30 32 1 ; HAI HAG 30 33 1 ; HAI CAF 31 35 1 ; CAG HAH 31 36 1 ; CAG CBF 32 34 1 ; HAG NAH 33 37 1 ; CAF CBJ 33 41 1 ; CAF CBG 34 38 1 ; NAH HBQ 34 39 1 ; NAH CBK 34 42 1 ; NAH HBO 34 43 1 ; NAH CBH 35 37 1 ; HAH CBJ 35 41 1 ; HAH CBG 36 40 1 ; CBF HBR 36 44 1 ; CBF HBP 36 45 1 ; CBF CBI 37 42 1 ; CBJ HBO 37 43 1 ; CBJ CBH 37 46 1 ; CBJ NBL 38 40 1 ; HBQ HBR 38 41 1 ; HBQ CBG 38 45 1 ; HBQ CBI 39 41 1 ; CBK CBG 39 44 1 ; CBK HBP 39 47 1 ; CBK HBZ 39 48 1 ; CBK CBM 40 43 1 ; HBR CBH 40 46 1 ; HBR NBL 41 46 1 ; CBG NBL 42 44 1 ; HBO HBP 42 45 1 ; HBO CBI 43 47 1 ; CBH HBZ 43 48 1 ; CBH CBM 44 46 1 ; HBP NBL 45 49 1 ; CBI CBO 45 56 1 ; CBI CBN 46 50 1 ; NBL HBT 46 51 1 ; NBL CBP 46 57 1 ; NBL HBS 46 58 1 ; NBL CBR 47 49 1 ; HBZ CBO 47 56 1 ; HBZ CBN 48 52 1 ; CBM SCA 48 59 1 ; CBM HBU 48 60 1 ; CBM CBQ 49 53 1 ; CBO OCC 49 54 1 ; CBO OCD 49 55 1 ; CBO OCB 49 57 1 ; CBO HBS 49 58 1 ; CBO CBR 49 61 1 ; CBO NBS 50 52 1 ; HBT SCA 50 56 1 ; HBT CBN 50 60 1 ; HBT CBQ 51 56 1 ; CBP CBN 51 59 1 ; CBP HBU 51 62 1 ; CBP HB0 51 63 1 ; CBP CBT 52 58 1 ; SCA CBR 52 61 1 ; SCA NBS 53 60 1 ; OCC CBQ 54 60 1 ; OCD CBQ 55 60 1 ; OCB CBQ 56 61 1 ; CBN NBS 57 59 1 ; HBS HBU 57 60 1 ; HBS CBQ 58 62 1 ; CBR HB0 58 63 1 ; CBR CBT 59 61 1 ; HBU NBS 60 64 1 ; CBQ CBU 60 74 1 ; CBQ CBX 61 65 1 ; NBS HBV 61 66 1 ; NBS CBV 61 72 1 ; NBS CBY 61 75 1 ; NBS HBX 62 64 1 ; HB0 CBU 62 74 1 ; HB0 CBX 63 67 1 ; CBT HBW 63 68 1 ; CBT CBW 63 73 1 ; CBT HBY 64 69 1 ; CBU NBZ 64 72 1 ; CBU CBY 64 75 1 ; CBU HBX 65 67 1 ; HBV HBW 65 68 1 ; HBV CBW 65 74 1 ; HBV CBX 66 70 1 ; CBV HB2 66 71 1 ; CBV HB1 66 73 1 ; CBV HBY 66 74 1 ; CBV CBX 67 69 1 ; HBW NBZ 67 72 1 ; HBW CBY 68 75 1 ; CBW HBX 69 73 1 ; NBZ HBY 69 74 1 ; NBZ CBX 70 72 1 ; HB2 CBY 71 72 1 ; HB1 CBY 73 75 1 ; HBY HBX [ angles ] ; ai aj ak fu c0, c1, ... 1 2 3 2 109.5 520.0 109.5 520.0 ; CBE CBD CBC 2 3 4 2 109.5 520.0 109.5 520.0 ; CBD CBC CBB 3 4 5 2 109.5 520.0 109.5 520.0 ; CBC CBB CBA 4 5 6 2 109.5 520.0 109.5 520.0 ; CBB CBA CAZ 5 6 7 2 109.5 520.0 109.5 520.0 ; CBA CAZ CAY 6 7 8 2 109.5 520.0 109.5 520.0 ; CAZ CAY CAX 7 8 9 2 109.5 520.0 109.5 520.0 ; CAY CAX CAW 8 9 10 2 109.5 520.0 109.5 520.0 ; CAX CAW CAV 9 10 11 2 109.5 520.0 109.5 520.0 ; CAW CAV CAU 10 11 12 2 109.5 520.0 109.5 520.0 ; CAV CAU CAT 11 12 13 2 109.5 520.0 109.5 520.0 ; CAU CAT CAS 12 13 14 2 109.5 520.0 109.5 520.0 ; CAT CAS CAR 13 14 15 2 109.5 520.0 109.5 520.0 ; CAS CAR CAQ 14 15 16 2 109.5 520.0 109.5 520.0 ; CAR CAQ CAP 15 16 17 2 109.5 520.0 109.5 520.0 ; CAQ CAP CAO 16 17 18 2 109.5 520.0 109.5 520.0 ; CAP CAO CAN 17 18 19 2 109.5 520.0 109.5 520.0 ; CAO CAN CAL 18 19 20 2 121.0 685.0 121.0 685.0 ; CAN CAL OAM 18 19 21 2 115.0 610.0 115.0 610.0 ; CAN CAL CAJ 20 19 21 2 121.0 685.0 121.0 685.0 ; OAM CAL CAJ 19 21 22 2 120.0 560.0 120.0 560.0 ; CAL CAJ CAK 19 21 29 2 120.0 560.0 120.0 560.0 ; CAL CAJ CAI 22 21 29 2 120.0 560.0 120.0 560.0 ; CAK CAJ CAI 21 22 23 2 120.0 505.0 120.0 505.0 ; CAJ CAK HAK 21 22 24 2 120.0 505.0 120.0 505.0 ; CAJ CAK CAE 23 22 24 2 120.0 505.0 120.0 505.0 ; HAK CAK CAE 22 24 25 2 120.0 560.0 120.0 560.0 ; CAK CAE SAB 22 24 33 2 120.0 560.0 120.0 560.0 ; CAK CAE CAF 25 24 33 2 120.0 560.0 120.0 560.0 ; SAB CAE CAF 24 25 26 2 109.5 518.0 109.5 518.0 ; CAE SAB OAC 24 25 27 2 109.5 518.0 109.5 518.0 ; CAE SAB OAD 24 25 28 2 109.5 518.0 109.5 518.0 ; CAE SAB OAA 26 25 27 2 109.5 518.0 109.5 518.0 ; OAC SAB OAD 26 25 28 2 109.5 518.0 109.5 518.0 ; OAC SAB OAA 27 25 28 2 109.5 518.0 109.5 518.0 ; OAD SAB OAA 21 29 30 2 120.0 505.0 120.0 505.0 ; CAJ CAI HAI 21 29 31 2 120.0 505.0 120.0 505.0 ; CAJ CAI CAG 30 29 31 2 120.0 505.0 120.0 505.0 ; HAI CAI CAG 29 31 32 2 120.0 505.0 120.0 505.0 ; CAI CAG HAG 29 31 33 2 120.0 505.0 120.0 505.0 ; CAI CAG CAF 32 31 33 2 120.0 505.0 120.0 505.0 ; HAG CAG CAF 24 33 31 2 120.0 560.0 120.0 560.0 ; CAE CAF CAG 24 33 34 2 115.0 610.0 115.0 610.0 ; CAE CAF NAH 31 33 34 2 120.0 560.0 120.0 560.0 ; CAG CAF NAH 33 34 35 2 123.0 415.0 123.0 415.0 ; CAF NAH HAH 33 34 36 2 117.0 635.0 117.0 635.0 ; CAF NAH CBF 35 34 36 2 123.0 415.0 123.0 415.0 ; HAH NAH CBF 34 36 37 2 120.0 560.0 120.0 560.0 ; NAH CBF CBJ 34 36 41 2 120.0 560.0 120.0 560.0 ; NAH CBF CBG 37 36 41 2 120.0 560.0 120.0 560.0 ; CBJ CBF CBG 36 37 38 2 120.0 505.0 120.0 505.0 ; CBF CBJ HBQ 36 37 39 2 120.0 505.0 120.0 505.0 ; CBF CBJ CBK 38 37 39 2 120.0 505.0 120.0 505.0 ; HBQ CBJ CBK 37 39 40 2 120.0 505.0 120.0 505.0 ; CBJ CBK HBR 37 39 45 2 120.0 505.0 120.0 505.0 ; CBJ CBK CBI 40 39 45 2 120.0 505.0 120.0 505.0 ; HBR CBK CBI 36 41 42 2 120.0 505.0 120.0 505.0 ; CBF CBG HBO 36 41 43 2 120.0 505.0 120.0 505.0 ; CBF CBG CBH 42 41 43 2 120.0 505.0 120.0 505.0 ; HBO CBG CBH 41 43 44 2 120.0 505.0 120.0 505.0 ; CBG CBH HBP 41 43 45 2 120.0 505.0 120.0 505.0 ; CBG CBH CBI 44 43 45 2 120.0 505.0 120.0 505.0 ; HBP CBH CBI 39 45 43 2 120.0 560.0 120.0 560.0 ; CBK CBI CBH 39 45 46 2 120.0 560.0 120.0 560.0 ; CBK CBI NBL 43 45 46 2 120.0 560.0 120.0 560.0 ; CBH CBI NBL 45 46 47 2 123.0 415.0 123.0 415.0 ; CBI NBL HBZ 45 46 48 2 117.0 635.0 117.0 635.0 ; CBI NBL CBM 47 46 48 2 123.0 415.0 123.0 415.0 ; HBZ NBL CBM 46 48 49 2 120.0 560.0 120.0 560.0 ; NBL CBM CBO 46 48 56 2 120.0 560.0 120.0 560.0 ; NBL CBM CBN 49 48 56 2 120.0 560.0 120.0 560.0 ; CBO CBM CBN 48 49 50 2 120.0 505.0 120.0 505.0 ; CBM CBO HBT 48 49 51 2 120.0 505.0 120.0 505.0 ; CBM CBO CBP 50 49 51 2 120.0 505.0 120.0 505.0 ; HBT CBO CBP 49 51 52 2 120.0 560.0 120.0 560.0 ; CBO CBP SCA 49 51 60 2 120.0 560.0 120.0 560.0 ; CBO CBP CBQ 52 51 60 2 120.0 560.0 120.0 560.0 ; SCA CBP CBQ 51 52 53 2 109.5 518.0 109.5 518.0 ; CBP SCA OCC 51 52 54 2 109.5 518.0 109.5 518.0 ; CBP SCA OCD 51 52 55 2 109.5 518.0 109.5 518.0 ; CBP SCA OCB 53 52 54 2 109.5 518.0 109.5 518.0 ; OCC SCA OCD 53 52 55 2 109.5 518.0 109.5 518.0 ; OCC SCA OCB 54 52 55 2 109.5 518.0 109.5 518.0 ; OCD SCA OCB 48 56 57 2 120.0 505.0 120.0 505.0 ; CBM CBN HBS 48 56 58 2 120.0 505.0 120.0 505.0 ; CBM CBN CBR 57 56 58 2 120.0 505.0 120.0 505.0 ; HBS CBN CBR 56 58 59 2 120.0 505.0 120.0 505.0 ; CBN CBR HBU 56 58 60 2 120.0 505.0 120.0 505.0 ; CBN CBR CBQ 59 58 60 2 120.0 505.0 120.0 505.0 ; HBU CBR CBQ 51 60 58 2 120.0 560.0 120.0 560.0 ; CBP CBQ CBR 51 60 61 2 115.0 610.0 115.0 610.0 ; CBP CBQ NBS 58 60 61 2 120.0 560.0 120.0 560.0 ; CBR CBQ NBS 60 61 62 2 123.0 415.0 123.0 415.0 ; CBQ NBS HB0 60 61 63 2 117.0 635.0 117.0 635.0 ; CBQ NBS CBT 62 61 63 2 123.0 415.0 123.0 415.0 ; HB0 NBS CBT 61 63 64 2 120.0 560.0 120.0 560.0 ; NBS CBT CBU 61 63 74 2 120.0 560.0 120.0 560.0 ; NBS CBT CBX 64 63 74 2 120.0 560.0 120.0 560.0 ; CBU CBT CBX 63 64 65 2 120.0 505.0 120.0 505.0 ; CBT CBU HBV 63 64 66 2 120.0 505.0 120.0 505.0 ; CBT CBU CBV 65 64 66 2 120.0 505.0 120.0 505.0 ; HBV CBU CBV 64 66 67 2 120.0 505.0 120.0 505.0 ; CBU CBV HBW 64 66 68 2 120.0 505.0 120.0 505.0 ; CBU CBV CBW 67 66 68 2 120.0 505.0 120.0 505.0 ; HBW CBV CBW 66 68 69 2 120.0 560.0 120.0 560.0 ; CBV CBW NBZ 66 68 72 2 120.0 560.0 120.0 560.0 ; CBV CBW CBY 69 68 72 2 120.0 560.0 120.0 560.0 ; NBZ CBW CBY 68 69 70 2 120.0 390.0 120.0 390.0 ; CBW NBZ HB2 68 69 71 2 120.0 390.0 120.0 390.0 ; CBW NBZ HB1 70 69 71 2 120.0 445.0 120.0 445.0 ; HB2 NBZ HB1 68 72 73 2 120.0 505.0 120.0 505.0 ; CBW CBY HBY 68 72 74 2 120.0 505.0 120.0 505.0 ; CBW CBY CBX 73 72 74 2 120.0 505.0 120.0 505.0 ; HBY CBY CBX 63 74 72 2 120.0 505.0 120.0 505.0 ; CBT CBX CBY 63 74 75 2 120.0 505.0 120.0 505.0 ; CBT CBX HBX 72 74 75 2 120.0 505.0 120.0 505.0 ; CBY CBX HBX [ dihedrals ] ; ai aj ak al fu c0, c1, m, ... 19 18 20 21 2 0.0 167.4 0.0 167.4 ; imp CAL CAN OAM CAJ 21 19 29 22 2 0.0 167.4 0.0 167.4 ; imp CAJ CAL CAI CAK 22 21 24 23 2 0.0 167.4 0.0 167.4 ; imp CAK CAJ CAE HAK 24 22 25 33 2 0.0 167.4 0.0 167.4 ; imp CAE CAK SAB CAF 25 24 27 26 2 35.3 334.8 35.3 334.8 ; imp SAB CAE OAD OAC 29 21 31 30 2 0.0 167.4 0.0 167.4 ; imp CAI CAJ CAG HAI 31 29 33 32 2 0.0 167.4 0.0 167.4 ; imp CAG CAI CAF HAG 33 34 31 24 2 0.0 167.4 0.0 167.4 ; imp CAF NAH CAG CAE 34 33 35 36 2 0.0 167.4 0.0 167.4 ; imp NAH CAF HAH CBF 36 34 41 37 2 0.0 167.4 0.0 167.4 ; imp CBF NAH CBG CBJ 37 36 39 38 2 0.0 167.4 0.0 167.4 ; imp CBJ CBF CBK HBQ 39 37 45 40 2 0.0 167.4 0.0 167.4 ; imp CBK CBJ CBI HBR 41 36 43 42 2 0.0 167.4 0.0 167.4 ; imp CBG CBF CBH HBO 43 41 45 44 2 0.0 167.4 0.0 167.4 ; imp CBH CBG CBI HBP 45 46 43 39 2 0.0 167.4 0.0 167.4 ; imp CBI NBL CBH CBK 46 45 47 48 2 0.0 167.4 0.0 167.4 ; imp NBL CBI HBZ CBM 48 46 56 49 2 0.0 167.4 0.0 167.4 ; imp CBM NBL CBN CBO 49 48 51 50 2 0.0 167.4 0.0 167.4 ; imp CBO CBM CBP HBT 51 49 52 60 2 0.0 167.4 0.0 167.4 ; imp CBP CBO SCA CBQ 52 51 54 53 2 35.3 334.8 35.3 334.8 ; imp SCA CBP OCD OCC 56 48 58 57 2 0.0 167.4 0.0 167.4 ; imp CBN CBM CBR HBS 58 56 60 59 2 0.0 167.4 0.0 167.4 ; imp CBR CBN CBQ HBU 60 61 58 51 2 0.0 167.4 0.0 167.4 ; imp CBQ NBS CBR CBP 61 60 62 63 2 0.0 167.4 0.0 167.4 ; imp NBS CBQ HB0 CBT 63 61 74 64 2 0.0 167.4 0.0 167.4 ; imp CBT NBS CBX CBU 64 63 66 65 2 0.0 167.4 0.0 167.4 ; imp CBU CBT CBV HBV 66 64 68 67 2 0.0 167.4 0.0 167.4 ; imp CBV CBU CBW HBW 68 72 69 66 2 0.0 167.4 0.0 167.4 ; imp CBW CBY NBZ CBV 69 68 71 70 2 0.0 167.4 0.0 167.4 ; imp NBZ CBW HB1 HB2 72 68 74 73 2 0.0 167.4 0.0 167.4 ; imp CBY CBW CBX HBY 74 63 72 75 2 0.0 167.4 0.0 167.4 ; imp CBX CBT CBY HBX 63 64 66 68 2 0.0 209.3 0.0 209.3 ; imp CBT CBU CBV CBW 64 66 68 72 2 0.0 209.3 0.0 209.3 ; imp CBU CBV CBW CBY 66 68 72 74 2 0.0 209.3 0.0 209.3 ; imp CBV CBW CBY CBX 68 72 74 63 2 0.0 209.3 0.0 209.3 ; imp CBW CBY CBX CBT 72 74 63 64 2 0.0 209.3 0.0 209.3 ; imp CBY CBX CBT CBU 74 63 64 66 2 0.0 209.3 0.0 209.3 ; imp CBX CBT CBU CBV 48 49 51 60 2 0.0 209.3 0.0 209.3 ; imp CBM CBO CBP CBQ 49 51 60 58 2 0.0 209.3 0.0 209.3 ; imp CBO CBP CBQ CBR 51 60 58 56 2 0.0 209.3 0.0 209.3 ; imp CBP CBQ CBR CBN 60 58 56 48 2 0.0 209.3 0.0 209.3 ; imp CBQ CBR CBN CBM 58 56 48 49 2 0.0 209.3 0.0 209.3 ; imp CBR CBN CBM CBO 56 48 49 51 2 0.0 209.3 0.0 209.3 ; imp CBN CBM CBO CBP 36 37 39 45 2 0.0 209.3 0.0 209.3 ; imp CBF CBJ CBK CBI 37 39 45 43 2 0.0 209.3 0.0 209.3 ; imp CBJ CBK CBI CBH 39 45 43 41 2 0.0 209.3 0.0 209.3 ; imp CBK CBI CBH CBG 45 43 41 36 2 0.0 209.3 0.0 209.3 ; imp CBI CBH CBG CBF 43 41 36 37 2 0.0 209.3 0.0 209.3 ; imp CBH CBG CBF CBJ 41 36 37 39 2 0.0 209.3 0.0 209.3 ; imp CBG CBF CBJ CBK 21 22 24 33 2 0.0 209.3 0.0 209.3 ; imp CAJ CAK CAE CAF 22 24 33 31 2 0.0 209.3 0.0 209.3 ; imp CAK CAE CAF CAG 24 33 31 29 2 0.0 209.3 0.0 209.3 ; imp CAE CAF CAG CAI 33 31 29 21 2 0.0 209.3 0.0 209.3 ; imp CAF CAG CAI CAJ 31 29 21 22 2 0.0 209.3 0.0 209.3 ; imp CAG CAI CAJ CAK 29 21 22 24 2 0.0 209.3 0.0 209.3 ; imp CAI CAJ CAK CAE 4 3 2 1 1 0.0 5.9 3 0.0 5.9 3 ; dih CBB CBC CBD CBE 5 4 3 2 1 0.0 5.9 3 0.0 5.9 3 ; dih CBA CBB CBC CBD 6 5 4 3 1 0.0 5.9 3 0.0 5.9 3 ; dih CAZ CBA CBB CBC 7 6 5 4 1 0.0 5.9 3 0.0 5.9 3 ; dih CAY CAZ CBA CBB 8 7 6 5 1 0.0 5.9 3 0.0 5.9 3 ; dih CAX CAY CAZ CBA 9 8 7 6 1 0.0 5.9 3 0.0 5.9 3 ; dih CAW CAX CAY CAZ 10 9 8 7 1 0.0 5.9 3 0.0 5.9 3 ; dih CAV CAW CAX CAY 11 10 9 8 1 0.0 5.9 3 0.0 5.9 3 ; dih CAU CAV CAW CAX 12 11 10 9 1 0.0 5.9 3 0.0 5.9 3 ; dih CAT CAU CAV CAW 13 12 11 10 1 0.0 5.9 3 0.0 5.9 3 ; dih CAS CAT CAU CAV 14 13 12 11 1 0.0 5.9 3 0.0 5.9 3 ; dih CAR CAS CAT CAU 15 14 13 12 1 0.0 5.9 3 0.0 5.9 3 ; dih CAQ CAR CAS CAT 16 15 14 13 1 0.0 5.9 3 0.0 5.9 3 ; dih CAP CAQ CAR CAS 17 16 15 14 1 0.0 5.9 3 0.0 5.9 3 ; dih CAO CAP CAQ CAR 18 17 16 15 1 0.0 5.9 3 0.0 5.9 3 ; dih CAN CAO CAP CAQ 19 18 17 16 1 0.0 5.9 3 0.0 5.9 3 ; dih CAL CAN CAO CAP 17 18 19 21 1 0.0 1.0 6 0.0 1.0 6 ; dih CAO CAN CAL CAJ 29 21 19 18 1 180.0 5.9 2 180.0 5.9 2 ; dih CAI CAJ CAL CAN 22 24 25 28 1 0.0 4.2 3 0.0 4.2 3 ; dih CAK CAE SAB OAA 24 33 34 36 1 180.0 33.5 2 180.0 33.5 2 ; dih CAE CAF NAH CBF 41 36 34 33 1 180.0 33.5 2 180.0 33.5 2 ; dih CBG CBF NAH CAF 39 45 46 48 1 180.0 33.5 2 180.0 33.5 2 ; dih CBK CBI NBL CBM 56 48 46 45 1 180.0 33.5 2 180.0 33.5 2 ; dih CBN CBM NBL CBI 49 51 52 55 1 0.0 4.2 3 0.0 4.2 3 ; dih CBO CBP SCA OCB 51 60 61 63 1 180.0 33.5 2 180.0 33.5 2 ; dih CBP CBQ NBS CBT 74 63 61 60 1 180.0 33.5 2 180.0 33.5 2 ; dih CBX CBT NBS CBQ 66 68 69 71 1 180.0 33.5 2 180.0 33.5 2 ; dih CBV CBW NBZ HB1
Thursday, March 05, 2015
AMO.itp
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