! CNS test of the VEAN energy term ! Alexandre Bonvin, February 2009 ! struc data_cns_mtf _cns_mtf.title ; FILENAME="veantest.psf" DATE:17-Feb-2009 17:34:01 created by user: abonvin VERSION:1.2 ; loop_ _cns_mtf_atom.id _cns_mtf_atom.segment_id _cns_mtf_atom.residue_id _cns_mtf_atom.residue_name _cns_mtf_atom.atom_name _cns_mtf_atom.chemical_type _cns_mtf_atom.charge _cns_mtf_atom.atom_mass 1 'A' '8' 'VAL' 'N' 'NH1' -0.570000 14.0070 2 'A' '8' 'VAL' 'HN' 'H' 0.370000 1.00800 3 'A' '8' 'VAL' 'CA' 'CH1E' 0.200000 12.0110 4 'A' '8' 'VAL' 'CB' 'CH1E' 0.00000 12.0110 5 'A' '8' 'VAL' 'CG1' 'CH3E' 0.00000 12.0110 6 'A' '8' 'VAL' 'CG2' 'CH3E' 0.00000 12.0110 7 'A' '8' 'VAL' 'C' 'C' 0.500000 12.0110 8 'A' '8' 'VAL' 'O' 'O' -0.500000 15.9990 9 'A' '9' 'VAL' 'N' 'NH1' -0.570000 14.0070 10 'A' '9' 'VAL' 'HN' 'H' 0.370000 1.00800 11 'A' '9' 'VAL' 'CA' 'CH1E' 0.200000 12.0110 12 'A' '9' 'VAL' 'CB' 'CH1E' 0.00000 12.0110 13 'A' '9' 'VAL' 'CG1' 'CH3E' 0.00000 12.0110 14 'A' '9' 'VAL' 'CG2' 'CH3E' 0.00000 12.0110 15 'A' '9' 'VAL' 'C' 'C' 0.500000 12.0110 16 'A' '9' 'VAL' 'O' 'O' -0.500000 15.9990 17 'A' '10' 'GLY' 'N' 'NH1' -0.570000 14.0070 18 'A' '10' 'GLY' 'HN' 'H' 0.370000 1.00800 19 'A' '10' 'GLY' 'CA' 'CH2G' 0.200000 12.0110 20 'A' '10' 'GLY' 'C' 'C' 0.500000 12.0110 21 'A' '10' 'GLY' 'O' 'O' -0.500000 15.9990 -1 ' ' ' ' ' ' ' ' ' ' -1.00000 -1.00000 loop_ _cns_mtf_bond.id[1] _cns_mtf_bond.id[2] 1 2 1 3 3 4 4 5 4 6 3 7 7 8 9 10 9 11 11 12 12 13 12 14 11 15 15 16 7 9 17 18 17 19 19 20 20 21 15 17 -1 -1 loop_ _cns_mtf_angle.id[1] _cns_mtf_angle.id[2] _cns_mtf_angle.id[3] 2 1 3 1 3 4 1 3 7 3 4 5 3 4 6 4 3 7 5 4 6 3 7 8 10 9 11 9 11 12 9 11 15 11 12 13 11 12 14 12 11 15 13 12 14 11 15 16 3 7 9 8 7 9 7 9 11 7 9 10 18 17 19 17 19 20 19 20 21 11 15 17 16 15 17 15 17 19 15 17 18 -1 -1 -1 loop_ _cns_mtf_dihedral.id[1] _cns_mtf_dihedral.id[2] _cns_mtf_dihedral.id[3] _cns_mtf_dihedral.id[4] 5 4 3 1 13 12 11 9 7 9 11 15 7 9 11 15 7 9 11 15 7 9 11 15 7 9 11 15 7 9 11 15 7 9 11 12 7 9 11 12 7 9 11 12 7 9 11 12 7 9 11 12 7 9 11 12 4 3 7 9 4 3 7 9 4 3 7 9 4 3 7 9 4 3 7 9 4 3 7 9 4 3 7 8 4 3 7 8 4 3 7 8 4 3 7 8 4 3 7 8 4 3 7 8 15 17 19 20 15 17 19 20 15 17 19 20 15 17 19 20 15 17 19 20 15 17 19 20 12 11 15 17 12 11 15 17 12 11 15 17 12 11 15 17 12 11 15 17 12 11 15 17 12 11 15 16 12 11 15 16 12 11 15 16 12 11 15 16 12 11 15 16 12 11 15 16 -1 -1 -1 -1 loop_ _cns_mtf_improper.id[1] _cns_mtf_improper.id[2] _cns_mtf_improper.id[3] _cns_mtf_improper.id[4] 7 3 9 8 9 7 11 10 3 7 9 11 15 11 17 16 17 15 19 18 11 15 17 19 -1 -1 -1 -1 loop_ _cns_mtf_explicit_nonbonded_exclusion.inb -1 loop_ _cns_mtf_explicit_nonbonded_exclusion.iblo 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 loop_ _cns_mtf_group_linked_list.first_atom_id 0 8 16 -1 end coor ATOM 1 N VAL 8 3.242 2.738 -8.765 1.00 15.00 A ATOM 2 HN VAL 8 2.412 2.217 -8.769 1.00 15.00 A ATOM 3 CA VAL 8 3.497 3.671 -9.844 1.00 15.00 A ATOM 4 CB VAL 8 2.257 4.271 -10.493 1.00 15.00 A ATOM 5 CG1 VAL 8 0.978 4.010 -9.708 1.00 15.00 A ATOM 6 CG2 VAL 8 2.377 5.667 -11.066 1.00 15.00 A ATOM 7 C VAL 8 4.785 4.469 -9.663 1.00 15.00 A ATOM 8 O VAL 8 5.022 5.061 -8.588 1.00 15.00 A ATOM 9 N VAL 9 5.680 4.345 -10.650 1.00 15.00 A ATOM 10 HN VAL 9 5.438 3.799 -11.427 1.00 15.00 A ATOM 11 CA VAL 9 7.012 4.983 -10.636 1.00 15.00 A ATOM 12 CB VAL 9 8.141 3.951 -10.657 1.00 15.00 A ATOM 13 CG1 VAL 9 7.811 2.873 -9.640 1.00 15.00 A ATOM 14 CG2 VAL 9 8.163 3.271 -12.025 1.00 15.00 A ATOM 15 C VAL 9 7.210 6.086 -11.696 1.00 15.00 A ATOM 16 O VAL 9 6.385 6.302 -12.588 1.00 15.00 A ATOM 17 N GLY 10 8.308 6.832 -11.613 1.00 15.00 A ATOM 18 HN GLY 10 8.983 6.657 -10.924 1.00 15.00 A ATOM 19 CA GLY 10 8.473 7.914 -12.576 1.00 15.00 A ATOM 20 C GLY 10 9.054 9.188 -11.954 1.00 15.00 A ATOM 21 O GLY 10 9.034 9.477 -10.762 1.00 15.00 A end vean class vea1 force 40.0 10.0 assign (resid 8 and name N)(resid 8 and name HN)(resid 10 and name N)(resid 10 and name HN) 33.3 19.8 146.7 19.8 assign (resid 9 and name N)(resid 9 and name HN)(resid 10 and name N)(resid 10 and name HN) 31.6 19.1 148.4 19.1 end flag excl * incl vean end energy end vean print threshold=5.0 class vea1 end stop