diff --git a/ABlooper/ABlooper.py b/ABlooper/ABlooper.py index a33dfd4..6260dfc 100644 --- a/ABlooper/ABlooper.py +++ b/ABlooper/ABlooper.py @@ -131,7 +131,7 @@ def __convert_predictions_into_text_for_each_CDR(self): for i, amino in enumerate(BB_coords): amino_type = short2long[seq[i]] for j, coord in enumerate(amino[permutation_to_reorder_atoms]): - if (j == 4) and (amino_type == "GLY"): + if (pdb_atoms[j] == "CB") and (amino_type == "GLY"): continue new_text.append(to_pdb_line(atom_id, pdb_atoms[j], amino_type, chain, numbering[i], coord)) atom_id += 1 @@ -165,7 +165,7 @@ def write_predictions_in_pdb_format(self, file_name=None, to_be_rewritten=None): continue old_text = new_text - new_text = "REMARK 5 REMODELLED CDRs USING ABlooper \n" + "".join(old_text) + new_text = "REMARK REMODELLED CDRs USING ABlooper \n" + "".join(old_text) if file_name is None: return "".join(new_text)