protein-recognition-index/example_files/hbind_output.txt at master · psa-lab/protein-recognition-index · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21

HBIND Version: 1.0.0

Documentation: http://psa-lab.github.io/Hbind
Raschka, Wolf, Bemister-Buffington, Kuhn (2018)
Protein Structure and Analysis Lab, MSU (http://kuhnlab.bmb.msu.edu)

Ligand file: /Users/sebastian/code/hbind/example_files/1KPF_AMP.mol2
Protein file: /Users/sebastian/code/hbind/example_files/1KPF.pdb

++++++++++++++++++++++++++++++++ HBind Interaction Table ++++++++++++++++++++++++++++++++
#            | Ligand Atom -- Protein  Atom | Bond   D-H-A  Ligand-Protein
#            |  #  TYPE    -- RES  CH_ID  RES_NO  A_TYPE | DIST.  ANGLE  INTERACTION
| hbond     1   2  O.2     -- ASN  A       99     ND2      2.911  174.0  Acceptor - Donor
| hbond     2   3  O.3     -- SER  A      107     N        2.802  166.8  Acceptor - Donor
| hbond     3   3  O.3     -- VAL  A      108     N        3.031  178.8  Acceptor - Donor
| hbond     4   4  O.3     -- HIS  A      112     NE2      2.593  163.1  Acceptor - Donor
| hbond     5   4  O.3     -- HIS  A      114     NE2      2.581  140.4  Acceptor - Donor
| hbond     6  10  O.3     -- ASP  A       43     OD2      2.714  167.1  Donor - Acceptor
| hbond     7  12  O.3     -- ASP  A       43     OD1      2.607  154.1  Donor - Acceptor
| hbond     8  22  N.ar    -- ILE  A       44     N        3.156  154.9  Acceptor - Donor