; ; ; This file was generated by PRODRG version 071121.0636 ; 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 AMP 3 [ atoms ] ; nr type resnr resid atom cgnr charge mass 1 OA 1 AMP O2P 1 -1.146 15.9994 2 P 1 AMP P 1 1.117 30.9738 3 OA 1 AMP O3P 1 -1.147 15.9994 4 OM 1 AMP O1P 1 -0.824 15.9994 5 OA 1 AMP O5' 2 -0.159 15.9994 ;' 6 CH2 1 AMP C5' 2 0.077 14.0270 ;' 7 CR1 1 AMP C4' 2 0.241 13.0190 ;' 8 OA 1 AMP O4' 2 -0.159 15.9994 ;' 9 CH1 1 AMP C3' 3 0.142 13.0190 ;' 10 OA 1 AMP O3' 3 -0.172 15.9994 ;' 11 H 1 AMP HAA 3 0.059 1.0080 12 CH1 1 AMP C2' 3 0.143 13.0190 ;' 13 OA 1 AMP O2' 3 -0.172 15.9994 ;' 14 H 1 AMP HAB 4 0.057 1.0080 15 CR1 1 AMP C1' 4 0.224 13.0190 ;' 16 NR 1 AMP N9 4 0.244 14.0067 17 CR1 1 AMP C8 4 -0.033 13.0190 18 NR 1 AMP N7 4 -0.492 14.0067 19 CR1 1 AMP C5 5 0.161 12.0110 20 CR1 1 AMP C4 5 0.316 12.0110 21 NR 1 AMP N3 5 -0.448 14.0067 22 CR1 1 AMP C2 5 -0.029 13.0190 23 NR 1 AMP N1 6 -0.431 14.0067 24 CH1 1 AMP C6 6 0.329 12.0110 25 NT 1 AMP N6 6 0.077 14.0067 26 H 1 AMP HAD 6 0.013 1.0080 27 H 1 AMP HAC 6 0.012 1.0080 [ bonds ] ; ai aj fu c0, c1, ... 1 2 1 0.161 251040.0 0.161 251040.0 ; O2P P 2 3 1 0.161 251040.0 0.161 251040.0 ; P O3P 2 4 1 0.148 376560.0 0.148 376560.0 ; P O1P 2 5 1 0.161 251040.0 0.161 251040.0 ; P O5' ;' 5 6 1 0.143 251040.0 0.143 251040.0 ; O5' C5' 6 7 1 0.153 251040.0 0.153 251040.0 ; C5' C4' 7 8 1 0.144 251040.0 0.144 251040.0 ; C4' O4' 7 9 1 0.153 334720.0 0.153 334720.0 ; C4' C3' 8 15 1 0.144 251040.0 0.144 251040.0 ; O4' C1' 9 10 1 0.143 334720.0 0.143 334720.0 ; C3' O3' 9 12 1 0.153 334720.0 0.153 334720.0 ; C3' C2' 10 11 1 0.100 313800.0 0.100 313800.0 ; O3' HAA ;' 12 13 1 0.143 334720.0 0.143 334720.0 ; C2' O2' 12 15 1 0.153 334720.0 0.153 334720.0 ; C2' C1' 13 14 1 0.100 313800.0 0.100 313800.0 ; O2' HAB ;' 15 16 1 0.148 251040.0 0.148 251040.0 ; C1' N9 ;' 16 17 1 0.133 418400.0 0.133 418400.0 ; N9 C8 16 20 1 0.133 418400.0 0.133 418400.0 ; N9 C4 17 18 1 0.133 418400.0 0.133 418400.0 ; C8 N7 18 19 1 0.133 418400.0 0.133 418400.0 ; N7 C5 19 20 1 0.139 418400.0 0.139 418400.0 ; C5 C4 19 24 1 0.139 418400.0 0.139 418400.0 ; C5 C6 20 21 1 0.134 418400.0 0.134 418400.0 ; C4 N3 21 22 1 0.132 418400.0 0.132 418400.0 ; N3 C2 22 23 1 0.132 418400.0 0.132 418400.0 ; C2 N1 23 24 1 0.134 418400.0 0.134 418400.0 ; N1 C6 24 25 1 0.133 376560.0 0.133 376560.0 ; C6 N6 25 26 1 0.100 374468.0 0.100 374468.0 ; N6 HAD 25 27 1 0.100 374468.0 0.100 374468.0 ; N6 HAC [ pairs ] ; ai aj fu c0, c1, ... 1 6 1 ; O2P C5' ;' 2 7 1 ; P C4' ;' 3 6 1 ; O3P C5' ;' 4 6 1 ; O1P C5' ;' 5 8 1 ; O5' O4' 5 9 1 ; O5' C3' 6 10 1 ; C5' O3' 6 12 1 ; C5' C2' 6 15 1 ; C5' C1' 7 11 1 ; C4' HAA ;' 7 13 1 ; C4' O2' 7 16 1 ; C4' N9 ;' 8 10 1 ; O4' O3' 8 13 1 ; O4' O2' 8 17 1 ; O4' C8 ;' 8 20 1 ; O4' C4 ;' 9 14 1 ; C3' HAB ;' 9 16 1 ; C3' N9 ;' 10 13 1 ; O3' O2' 10 15 1 ; O3' C1' 11 12 1 ; HAA C2' ;' 12 17 1 ; C2' C8 ;' 12 20 1 ; C2' C4 ;' 13 16 1 ; O2' N9 ;' 14 15 1 ; HAB C1' ;' 15 18 1 ; C1' N7 ;' 15 19 1 ; C1' C5 ;' 15 21 1 ; C1' N3 ;' 16 22 1 ; N9 C2 16 24 1 ; N9 C6 17 21 1 ; C8 N3 17 24 1 ; C8 C6 18 21 1 ; N7 N3 18 23 1 ; N7 N1 18 25 1 ; N7 N6 19 22 1 ; C5 C2 19 26 1 ; C5 HAD 19 27 1 ; C5 HAC 20 23 1 ; C4 N1 20 25 1 ; C4 N6 21 24 1 ; N3 C6 22 25 1 ; C2 N6 23 26 1 ; N1 HAD 23 27 1 ; N1 HAC [ angles ] ; ai aj ak fu c0, c1, ... 1 2 3 1 103.0 397.5 103.0 397.5 ; O2P P O3P 1 2 4 1 109.6 397.5 109.6 397.5 ; O2P P O1P 1 2 5 1 103.0 397.5 103.0 397.5 ; O2P P O5' ;' 3 2 4 1 109.6 397.5 109.6 397.5 ; O3P P O1P 3 2 5 1 103.0 397.5 103.0 397.5 ; O3P P O5' ;' 4 2 5 1 109.6 397.5 109.6 397.5 ; O1P P O5' ;' 2 5 6 1 120.0 397.5 120.0 397.5 ; P O5' C5' 5 6 7 1 111.0 460.2 111.0 460.2 ; O5' C5' C4' ;' 6 7 8 1 109.5 284.5 109.5 284.5 ; C5' C4' O4' ;' 6 7 9 1 109.5 251.0 109.5 251.0 ; C5' C4' C3' ;' 8 7 9 1 104.0 460.2 104.0 460.2 ; O4' C4' C3' ;' 7 8 15 1 104.0 460.2 104.0 460.2 ; C4' O4' C1' ;' 7 9 10 1 109.5 460.2 109.5 460.2 ; C4' C3' O3' ;' 7 9 12 1 104.0 460.2 104.0 460.2 ; C4' C3' C2' ;' 10 9 12 1 109.5 460.2 109.5 460.2 ; O3' C3' C2' ;' 9 10 11 1 109.5 397.5 109.5 397.5 ; C3' O3' HAA 9 12 13 1 109.5 460.2 109.5 460.2 ; C3' C2' O2' ;' 9 12 15 1 104.0 460.2 104.0 460.2 ; C3' C2' C1' ;' 13 12 15 1 109.5 460.2 109.5 460.2 ; O2' C2' C1' ;' 12 13 14 1 109.5 397.5 109.5 397.5 ; C2' O2' HAB 8 15 12 1 104.0 460.2 104.0 460.2 ; O4' C1' C2' ;' 8 15 16 1 109.5 284.5 109.5 284.5 ; O4' C1' N9 12 15 16 1 109.5 284.5 109.5 284.5 ; C2' C1' N9 15 16 17 1 126.0 418.4 126.0 418.4 ; C1' N9 C8 ;' 15 16 20 1 126.0 418.4 126.0 418.4 ; C1' N9 C4 ;' 17 16 20 1 108.0 418.4 108.0 418.4 ; C8 N9 C4 16 17 18 1 108.0 418.4 108.0 418.4 ; N9 C8 N7 17 18 19 1 108.0 418.4 108.0 418.4 ; C8 N7 C5 18 19 20 1 108.0 418.4 108.0 418.4 ; N7 C5 C4 18 19 24 1 132.0 418.4 132.0 418.4 ; N7 C5 C6 20 19 24 1 120.0 418.4 120.0 418.4 ; C4 C5 C6 16 20 19 1 108.0 418.4 108.0 418.4 ; N9 C4 C5 16 20 21 1 132.0 418.4 132.0 418.4 ; N9 C4 N3 19 20 21 1 120.0 418.4 120.0 418.4 ; C5 C4 N3 20 21 22 1 120.0 418.4 120.0 418.4 ; C4 N3 C2 21 22 23 1 120.0 418.4 120.0 418.4 ; N3 C2 N1 22 23 24 1 120.0 418.4 120.0 418.4 ; C2 N1 C6 19 24 23 1 120.0 418.4 120.0 418.4 ; C5 C6 N1 19 24 25 1 120.0 418.4 120.0 418.4 ; C5 C6 N6 23 24 25 1 120.0 418.4 120.0 418.4 ; N1 C6 N6 24 25 26 1 120.0 292.9 120.0 292.9 ; C6 N6 HAD 24 25 27 1 120.0 292.9 120.0 292.9 ; C6 N6 HAC 26 25 27 1 120.0 334.7 120.0 334.7 ; HAD N6 HAC [ dihedrals ] ; ai aj ak al fu c0, c1, m, ... 16 15 17 20 2 0.0 1673.6 0.0 1673.6 ; imp N9 C1' C8 C4 ;' 19 24 20 18 2 0.0 1673.6 0.0 1673.6 ; imp C5 C6 C4 N7 20 21 19 16 2 0.0 1673.6 0.0 1673.6 ; imp C4 N3 C5 N9 24 19 23 25 2 0.0 1673.6 0.0 1673.6 ; imp C6 C5 N1 N6 25 24 26 27 2 0.0 1673.6 0.0 1673.6 ; imp N6 C6 HAD HAC 2 1 3 4 2 35.3 836.8 35.3 836.8 ; imp P O2P O3P O1P 7 6 9 8 2 35.3 836.8 35.3 836.8 ; imp C4' C5' C3' O4' 9 7 12 10 2 35.3 836.8 35.3 836.8 ; imp C3' C4' C2' O3' 12 9 15 13 2 35.3 836.8 35.3 836.8 ; imp C2' C3' C1' O2' 15 8 12 16 2 35.3 836.8 35.3 836.8 ; imp C1' O4' C2' N9 ;' 16 17 18 19 2 0.0 1673.6 0.0 1673.6 ; imp N9 C8 N7 C5 17 18 19 20 2 0.0 1673.6 0.0 1673.6 ; imp C8 N7 C5 C4 18 19 20 16 2 0.0 1673.6 0.0 1673.6 ; imp N7 C5 C4 N9 19 20 16 17 2 0.0 1673.6 0.0 1673.6 ; imp C5 C4 N9 C8 20 16 17 18 2 0.0 1673.6 0.0 1673.6 ; imp C4 N9 C8 N7 19 20 21 22 2 0.0 1673.6 0.0 1673.6 ; imp C5 C4 N3 C2 20 21 22 23 2 0.0 1673.6 0.0 1673.6 ; imp C4 N3 C2 N1 21 22 23 24 2 0.0 1673.6 0.0 1673.6 ; imp N3 C2 N1 C6 22 23 24 19 2 0.0 1673.6 0.0 1673.6 ; imp C2 N1 C6 C5 23 24 19 20 2 0.0 1673.6 0.0 1673.6 ; imp N1 C6 C5 C4 24 19 20 21 2 0.0 1673.6 0.0 1673.6 ; imp C6 C5 C4 N3 6 5 2 1 1 0.0 1.0 3 0.0 1.0 3 ; dih C5' O5' P O2P 6 5 2 1 1 0.0 3.1 2 0.0 3.1 2 ; dih C5' O5' P O2P 2 5 6 7 1 0.0 3.8 3 0.0 3.8 3 ; dih P O5' C5' C4' ;' 9 7 6 5 1 0.0 5.9 3 0.0 5.9 3 ; dih C3' C4' C5' O5' 6 7 8 15 1 0.0 3.8 3 0.0 3.8 3 ; dih C5' C4' O4' C1' 6 7 9 12 1 0.0 5.9 3 0.0 5.9 3 ; dih C5' C4' C3' C2' 16 15 8 7 1 0.0 3.8 3 0.0 3.8 3 ; dih N9 C1' O4' C4' ;' 7 9 10 11 1 0.0 1.3 3 0.0 1.3 3 ; dih C4' C3' O3' HAA ;' 15 12 9 7 1 0.0 5.9 3 0.0 5.9 3 ; dih C1' C2' C3' C4' 9 12 13 14 1 0.0 1.3 3 0.0 1.3 3 ; dih C3' C2' O2' HAB ;' 9 12 15 16 1 0.0 5.9 3 0.0 5.9 3 ; dih C3' C2' C1' N9 ;' 8 15 16 20 1 0.0 0.0 2 0.0 0.0 2 ; dih O4' C1' N9 C4 19 24 25 27 1 180.0 33.5 2 180.0 33.5 2 ; dih C5 C6 N6 HAC