count NUM type FORMAT MR
where
Note: the second line is extended compared to the Aqua0.14 format. The restraint format itself has not changed IN THE ABSENCE OF chain identifiers and residue insertion codes.
THE FORMAT FOR DEFINING CHAIN ID'S AND INSERTION CODES IS LIKELY TO CHANGE IN A FUTURE RELEASE.
keyword residue_name residue_number atom_name ...residue_name residue_number atom_name bound_1 [ bound_2 ](The items appear on one line, but for clarity the example uses two lines)
The keyword can be:
keyword data BOUND_1 BOUND_2 ====================================================================== NOEUPP NOE restraints upper bound n.a. NOELOW NOE restraints lower bound n.a. NOEUPLO NOE restraints upper bound lower bound HBUPP H-bond restraints upper bound n.a. HBLOW H-bond restraints lower bound n.a. HBUPLO H-bond restraints upper bound lower bound SSUPP Disulphide restraints upper bound n.a. SSLOW Disulphide restraints lower bound n.a. SSUPLO Disulphide restraints upper bound lower bound DISUPP Generic distance restraints upper bound n.a. DISLOW Generic distance restraints lower bound n.a. DISUPLO Generic distance restraints upper bound lower bound
The C-format used to write the file in the conversion scripts is:
keyword [CHAIN id] residue_name residue_number [INSERT code] atom_name ...[CHAIN id] residue_name residue_number [INSERT code] atom_name ...bound_1 [ bound_2 ]
A restraint line contains:
keyword residue_name residue_number angle_name bound_high bound_low
The keyword can only be ANGLE.
The angle names are: PHI, PSI, CHI1, OMEGA etc.
The C-format used to write the file in the qconvr scripts is:
The Fortran equivalent of this should be (didn't test it):
Note: the format should be treated as field- rather than column-oriented, since chain identifiers and residue insertion codes lead to extra fields being inserted. The extended format is:
keyword [CHAIN id] residue_name residue_number [INSERT code] ...angle_name bound_high bound_low