mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
10fbd483bb
* Add parameter to skip proximity bonding during PDB reading * Test proximityBonding flag * Remove multivalent Hs and bonds to metals in PDB * Add tests for multivalent Hs and metal unbinding * Remove covalent bonds to waters * Test unbinding of HOHs * Refactor funxtions * Rename flag for cosistency * Include flavor in double bond perception * Add metalorganic test (APW ligand) * Validate input foe IsBlacklistedPair and minor changes.
17 lines
1004 B
Plaintext
17 lines
1004 B
Plaintext
HEADER 2VNF_PROTEIN
|
|
COMPND 2VNF_PROTEIN
|
|
REMARK GENERATED BY X-TOOL on Wed Nov 21 18:02:19 2012
|
|
ATOM 1 N ALA A 225 10.250 -13.177 9.152 1.00 19.76 N
|
|
ATOM 2 H ALA A 225 10.605 -14.082 8.782 1.00 0.00 H
|
|
ATOM 3 CA ALA A 225 11.136 -12.000 9.236 1.00 21.97 C
|
|
ATOM 4 HA ALA A 225 11.079 -11.589 10.244 1.00 0.00 H
|
|
ATOM 5 C ALA A 225 10.683 -10.934 8.231 1.00 21.61 C
|
|
ATOM 6 O ALA A 225 10.811 -9.723 8.485 1.00 20.83 O
|
|
ATOM 7 CB ALA A 225 12.572 -12.399 8.956 1.00 22.98 C
|
|
ATOM 8 HB1 ALA A 225 12.892 -13.138 9.690 1.00 0.00 H
|
|
ATOM 9 HB2 ALA A 225 12.641 -12.825 7.955 1.00 0.00 H
|
|
ATOM 10 HB3 ALA A 225 13.212 -11.519 9.022 1.00 0.00 H
|
|
TER 11 ALA A 225
|
|
HETATM 12 O HOH 43 12.371 -9.746 8.354 0.50 30.13 O
|
|
END
|