make example pocket parsable by old rdkit

oddt · Feb 6, 2018 · 916ac4c · 916ac4c
1 parent 52da4c4
commit 916ac4c
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/tests/data/pdb/3kwa_5Apocket.pdb b/tests/data/pdb/3kwa_5Apocket.pdb
@@ -26,7 +26,7 @@ ATOM     22  C   HIS A 119      -3.518   5.926  11.214  1.00  0.00           C
 ATOM     23  O   HIS A 119      -2.880   6.129  12.218  1.00  0.00           O
 ATOM     24  CB  HIS A 119      -2.924   3.585  10.627  1.00  0.00           C
 ATOM     25  CG  HIS A 119      -2.608   2.602   9.544  1.00  0.00           C
-ATOM     26  ND1 HIS A 119      -2.165   1.321   9.802  1.00  0.00           N
+ATOM     26  ND1 HIS A 119      -2.165   1.321   9.802  1.00  0.00           N1+
 ATOM     27  CD2 HIS A 119      -2.627   2.724   8.192  1.00  0.00           C
 ATOM     28  CE1 HIS A 119      -1.950   0.695   8.667  1.00  0.00           C
 ATOM     29  NE2 HIS A 119      -2.211   1.520   7.674  1.00  0.00           N