• Assign contact/distance restraints: If you know what atom pairs should be in contact or in some distances, you can use this option to upload a text file including contact and/or distance information of atom pairs.

    This file can specify the atom-based distances between ith and jth residues in the format:
    "DIST   Res_No.i   Atom_type_i    Res_No.j   Atom_type_j   Distance_in_Angstroms"

    DIST   12   HG21  50   HB1   8.1
    DIST   14   HA    57   1HE   6.2
    DIST   21   HB2   43   HD11  4.0
    DIST   124  CA    84   CA   17.4
    DIST   36   UNK   120  CA   17.4
    ('UNK' indicates the user does not know what atom in the 36th residue is involved in the distance restraint)

    The file can also specify the residue-based contact between ith and jth residues in the format:
    "CONTACT   Res_No.i   Res_No.j"
    CONTACT   33    6
    CONTACT   60    29
    CONTACT   37    345
    CONTACT   109   42
    Here is an example of the restaint file.