Source code of the consensx.itk.ppke.hu site.
You can find the dockerized, ready-to-use version of the software here.
The server is specifically designed for structural ensembles that were generated to reflect the internal dynamics of proteins at a given time scale. Such ensembles are typically generated by restrained molecular dynamics methods or selection-based approaches. CoNSEnsX+ provides an ensemble-averaged analysis of all experimental parameters recognized in the input and offers a simple greedy selection approach to identify the sub-ensemble best reflecting the parameters chosen.
For detailed usage and description visit the CoNSEnsX description page.
The following STR fields are needed for CoNSEnsX to identify NOE data:
- in the
save
block:
Gen_dist_constraint_list.Constraint_type NOE
- in the
loop
block:
Gen_dist_constraint.ID
Gen_dist_constraint.PDB_residue_no_1
Gen_dist_constraint.PDB_residue_no_2
Gen_dist_constraint.Comp_ID_1
Gen_dist_constraint.Comp_ID_2
Gen_dist_constraint.Atom_ID_1
Gen_dist_constraint.Atom_ID_2
Note: The atomic naming convention must match the naming convention used in the input PDB file
The following STR fields are needed for CoNSEnsX to identify RDC data:
- in the
save
block:
RDC_list_[num]
- in the
loop
block:
RDC.Seq_ID_1 OR Atom_one_residue_seq_code
RDC.Atom_type_1 OR Atom_one_atom_name
RDC.Seq_ID_2 OR Atom_two_residue_seq_code
RDC.Atom_type_2 OR Atom_two_atom_name
RDC.Val OR Residual_dipolar_coupling_value
The following STR fields are needed for CoNSEnsX to identify order parameter data:
- in the
save
block:
order_param
- in the
loop
block:
S2_value
Residue_seq_code
Atom_name
The following STR fields are needed for CoNSEnsX to identify scalar coupling data:
- in the
save
block:
coupling_constants
- in the
loop
block:
Atom_one_residue_seq_code
Coupling_constant_code
The following STR fields are needed for CoNSEnsX to identify chemical shifts data:
- in the
save
block:
chem_shift_list_[num] OR assigned_chem_shift_list_[num]
- in the
loop
block:
Atom_chem_shift.Seq_ID OR Residue_seq_code
Atom_chem_shift.Comp_ID OR Residue_label
RDC.Seq_ID_2 OR Atom_name
RDC.Atom_type_2 OR Chem_shift_value