; ; ; This file was generated by PROLIG version AA081006.0504 ; PROLIG 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). ; PROLIG - a tool for high-throughput crystallography ; of protein-ligand complexes. ; Acta Crystallogr. D60, 1355--1363. ; ; [ moleculetype ] ; Name nrexcl LIG 3 [ atoms ] ; nr type resnr resid atom cgnr charge mass 1 N 1 LIG NAQ 1 -0.669 14.0067 2 C 1 LIG CAP 1 0.000 0.0000 3 N 1 LIG NAO 1 -0.068 14.0067 4 C 1 LIG CAL 1 0.406 12.0110 5 N 1 LIG NAM 1 0.135 14.0067 6 H 1 LIG HAS 1 -0.011 1.0080 7 CH3 1 LIG CAN 1 0.083 15.0350 8 N 1 LIG NAK 1 0.135 14.0067 9 H 1 LIG HAR 1 -0.011 1.0080 10 CH2 1 LIG CAJ 2 -0.013 14.0270 11 CH2 1 LIG CAI 2 -0.014 14.0270 12 S 1 LIG SAH 2 0.027 32.0600 13 CH2 1 LIG CAG 3 0.074 14.0270 14 C 1 LIG CAD 3 0.114 12.0110 15 NR 1 LIG NAE 3 -0.542 14.0067 16 CR1 1 LIG CAA 3 -0.021 12.0110 17 HC 1 LIG HAA 3 0.011 1.0080 18 NR 1 LIG NAB 3 0.210 14.0067 19 H 1 LIG HAB 3 -0.013 1.0080 20 C 1 LIG CAC 3 0.115 12.0110 21 CH3 1 LIG CAF 3 0.052 15.0350 [ bonds ] ; ai aj fu c0, c1, ... 2 1 2 0.114 4560970.4 0.114 4560970.4 ; CAP NAQ 2 3 2 0.132 2510400.0 0.132 2510400.0 ; CAP NAO 4 3 2 0.134 10500000.0 0.134 10500000.0 ; CAL NAO 4 5 2 0.134 10500000.0 0.134 10500000.0 ; CAL NAM 4 8 2 0.134 10500000.0 0.134 10500000.0 ; CAL NAK 5 6 2 0.100 18700000.0 0.100 18700000.0 ; NAM HAS 5 7 2 0.147 8710000.0 0.147 8710000.0 ; NAM CAN 8 9 2 0.100 18700000.0 0.100 18700000.0 ; NAK HAR 10 8 2 0.147 8710000.0 0.147 8710000.0 ; CAJ NAK 10 11 2 0.153 7150000.0 0.153 7150000.0 ; CAJ CAI 11 12 2 0.183 5620000.0 0.183 5620000.0 ; CAI SAH 13 12 2 0.183 5620000.0 0.183 5620000.0 ; CAG SAH 14 13 2 0.153 7150000.0 0.153 7150000.0 ; CAD CAG 14 15 2 0.133 11800000.0 0.133 11800000.0 ; CAD NAE 14 20 2 0.133 11800000.0 0.133 11800000.0 ; CAD CAC 16 15 2 0.133 11800000.0 0.133 11800000.0 ; CAA NAE 16 17 2 0.109 12300000.0 0.109 12300000.0 ; CAA HAA 16 18 2 0.133 11800000.0 0.133 11800000.0 ; CAA NAB 18 19 2 0.100 18700000.0 0.100 18700000.0 ; NAB HAB 20 18 2 0.133 11800000.0 0.133 11800000.0 ; CAC NAB 20 21 2 0.153 7150000.0 0.153 7150000.0 ; CAC CAF [ pairs ] ; ai aj fu c0, c1, ... 1 4 1 ; NAQ CAL 2 5 1 ; CAP NAM 2 8 1 ; CAP NAK 3 6 1 ; NAO HAS 3 7 1 ; NAO CAN 3 9 1 ; NAO HAR 3 10 1 ; NAO CAJ 4 11 1 ; CAL CAI 5 9 1 ; NAM HAR 5 10 1 ; NAM CAJ 6 8 1 ; HAS NAK 7 8 1 ; CAN NAK 8 12 1 ; NAK SAH 9 11 1 ; HAR CAI 10 13 1 ; CAJ CAG 11 14 1 ; CAI CAD 12 15 1 ; SAH NAE 12 20 1 ; SAH CAC 13 16 1 ; CAG CAA 13 18 1 ; CAG NAB 13 21 1 ; CAG CAF 14 17 1 ; CAD HAA 14 19 1 ; CAD HAB 15 19 1 ; NAE HAB 15 21 1 ; NAE CAF 16 21 1 ; CAA CAF 17 19 1 ; HAA HAB 17 20 1 ; HAA CAC 19 21 1 ; HAB CAF [ angles ] ; ai aj ak fu c0, c1, ... 1 2 3 2 180.0 41840001.2 180.0 41840001.2 ; NAQ CAP NAO 2 3 4 2 117.0 635.0 117.0 635.0 ; CAP NAO CAL 3 4 5 2 120.0 670.0 120.0 670.0 ; NAO CAL NAM 3 4 8 2 120.0 670.0 120.0 670.0 ; NAO CAL NAK 5 4 8 2 120.0 670.0 120.0 670.0 ; NAM CAL NAK 4 5 6 2 123.0 415.0 123.0 415.0 ; CAL NAM HAS 4 5 7 2 117.0 635.0 117.0 635.0 ; CAL NAM CAN 6 5 7 2 120.0 505.0 120.0 505.0 ; HAS NAM CAN 4 8 9 2 123.0 415.0 123.0 415.0 ; CAL NAK HAR 4 8 10 2 122.0 700.0 122.0 700.0 ; CAL NAK CAJ 9 8 10 2 115.0 460.0 115.0 460.0 ; HAR NAK CAJ 8 10 11 2 109.5 520.0 109.5 520.0 ; NAK CAJ CAI 10 11 12 2 113.0 545.0 113.0 545.0 ; CAJ CAI SAH 11 12 13 2 100.0 475.0 100.0 475.0 ; CAI SAH CAG 12 13 14 2 113.0 545.0 113.0 545.0 ; SAH CAG CAD 13 14 15 2 120.0 560.0 120.0 560.0 ; CAG CAD NAE 13 14 20 2 120.0 560.0 120.0 560.0 ; CAG CAD CAC 15 14 20 2 108.0 465.0 108.0 465.0 ; NAE CAD CAC 14 15 16 2 108.0 465.0 108.0 465.0 ; CAD NAE CAA 15 16 17 2 126.0 575.0 126.0 575.0 ; NAE CAA HAA 15 16 18 2 108.0 465.0 108.0 465.0 ; NAE CAA NAB 17 16 18 2 126.0 575.0 126.0 575.0 ; HAA CAA NAB 16 18 19 2 126.0 575.0 126.0 575.0 ; CAA NAB HAB 16 18 20 2 108.0 465.0 108.0 465.0 ; CAA NAB CAC 19 18 20 2 126.0 575.0 126.0 575.0 ; HAB NAB CAC 14 20 18 2 108.0 465.0 108.0 465.0 ; CAD CAC NAB 14 20 21 2 120.0 560.0 120.0 560.0 ; CAD CAC CAF 18 20 21 2 120.0 560.0 120.0 560.0 ; NAB CAC CAF [ dihedrals ] ; ai aj ak al fu c0, c1, m, ... 4 3 5 8 2 0.0 167.4 0.0 167.4 ; imp CAL NAO NAM NAK 5 4 6 7 2 0.0 167.4 0.0 167.4 ; imp NAM CAL HAS CAN 8 4 9 10 2 0.0 167.4 0.0 167.4 ; imp NAK CAL HAR CAJ 14 13 15 20 2 0.0 167.4 0.0 167.4 ; imp CAD CAG NAE CAC 16 15 18 17 2 0.0 167.4 0.0 167.4 ; imp CAA NAE NAB HAA 18 16 19 20 2 0.0 167.4 0.0 167.4 ; imp NAB CAA HAB CAC 20 21 18 14 2 0.0 167.4 0.0 167.4 ; imp CAC CAF NAB CAD 14 15 16 18 2 0.0 209.3 0.0 209.3 ; imp CAD NAE CAA NAB 15 16 18 20 2 0.0 209.3 0.0 209.3 ; imp NAE CAA NAB CAC 16 18 20 14 2 0.0 209.3 0.0 209.3 ; imp CAA NAB CAC CAD 18 20 14 15 2 0.0 209.3 0.0 209.3 ; imp NAB CAC CAD NAE 20 14 15 16 2 0.0 209.3 0.0 209.3 ; imp CAC CAD NAE CAA 8 4 3 2 1 180.0 33.5 2 180.0 33.5 2 ; dih NAK CAL NAO CAP 3 4 5 7 1 180.0 33.5 2 180.0 33.5 2 ; dih NAO CAL NAM CAN 3 4 8 10 1 180.0 33.5 2 180.0 33.5 2 ; dih NAO CAL NAK CAJ 11 10 8 4 1 180.0 1.0 6 180.0 1.0 6 ; dih CAI CAJ NAK CAL 12 11 10 8 1 0.0 5.9 3 0.0 5.9 3 ; dih SAH CAI CAJ NAK 10 11 12 13 1 0.0 2.9 3 0.0 2.9 3 ; dih CAJ CAI SAH CAG 14 13 12 11 1 0.0 2.9 3 0.0 2.9 3 ; dih CAD CAG SAH CAI 12 13 14 20 1 0.0 1.0 6 0.0 1.0 6 ; dih SAH CAG CAD CAC [ virtual_sites2 ] ; Site from funct a 2 1 3 1 0.75 [ exclusions ] 2 1 3 4 5 6 7 8 9 1 2 3 2 4 2 5 2 6 2 7 2 8 2 9 2