@@ -193,30 +193,7 @@ public void testHeavyAtomBondMissing() throws IOException, StructureException {
193193 */
194194 @ Test
195195 public void testHydrogenToProteinBondMissing () throws IOException , StructureException {
196- // assertEquals(0, countAtomsWithoutBonds("4txr"));
197- // This test has been commented out because of a data error in 4txr.cif:
198- // On 2018-03-29 the hydrogen names for EDO were modified, however, the PDB structures were not updated
199- // (see snippets below). Note, the same issue may affect other ligands where atom names were updated.
200- // PWR filed a ticket with RCSB PDB on 2018-05-16.
201- // TODO: uncomment test after data issue has been fixed.
202-
203- // edo.cif
204- // _chem_comp.pdbx_modified_date 2018-03-29
205- // ...
206- // EDO H1 H1 H 0 1 N N N 40.269 18.578 -36.179 -0.626 0.552 -1.391 H1 EDO 5
207- // EDO H2 H2 H 0 1 N N N 38.845 17.541 -35.829 -1.224 1.508 -0.013 H2 EDO 6
208- // EDO H3 H3 H 0 1 N N N 40.451 16.981 -38.299 1.224 1.508 0.014 H3 EDO 7
209- // EDO H4 H4 H 0 1 N N N 38.587 16.690 -39.453 2.328 -0.604 0.176 H4 EDO 8
210- // EDO H5 H5 H 0 1 N N N 40.908 16.123 -36.247 -2.328 -0.604 -0.177 H5 EDO 9
211- // EDO H6 H6 H 0 1 N N N 39.425 18.451 -38.410 0.626 0.551 1.391 H6 EDO 10
212- //
213- // 4txr.cif
214- // HETATM 4078 H H11 . EDO E 5 . ? -2.936 -17.609 18.748 1.00 14.13 ? 202 EDO A H11 1
215- // HETATM 4079 H H12 . EDO E 5 . ? -1.441 -18.486 18.410 1.00 14.13 ? 202 EDO A H12 1
216- // HETATM 4080 H HO1 . EDO E 5 . ? -3.099 -19.869 19.278 1.00 16.64 ? 202 EDO A HO1 1
217- // HETATM 4081 H H21 . EDO E 5 . ? -2.090 -18.733 16.039 1.00 15.08 ? 202 EDO A H21 1
218- // HETATM 4082 H H22 . EDO E 5 . ? -2.056 -17.033 16.508 1.00 15.08 ? 202 EDO A H22 1
219- // HETATM 4083 H HO2 . EDO E 5 . ? -3.968 -17.575 15.297 1.00 15.81 ? 202 EDO A HO2 1
196+ assertEquals (0 , countAtomsWithoutBonds ("4txr" ));
220197 assertEquals (0 , countAtomsWithoutBonds ("3nvd" ));
221198 }
222199
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