[rDock-list-def] Definition of pdb file for waters

[pascal k. <pas...@un...>]

Hi,

I have some problems with the definition of the pdb file for waters.

If I want all free, how should I write it:

HEADER HYDROLASE
REMARK 99
REMARK  99 MOE v2016.08 (Chemical Computing Group Inc.) Thu Nov  7 
11:38:11 2019
HETATM    1 OW HOH W   112   50.895   64.748   20.959 1.00 8.00
HETATM    2 OW HOH W   113   45.384   40.342   22.069 1.00 8.00
HETATM    3 OW HOH W   114   38.588   39.920    8.942 1.00 8.00
HETATM    4 OW HOH W   115   41.945   60.472    9.691 1.00 8.00
HETATM    5 OW HOH W   116   33.544   50.283    1.280 1.00 8.00
HETATM    6 OW HOH W   117   45.986   60.872    3.752 1.00 8.00
HETATM    7 OW HOH W   118   45.771   38.003   18.995 1.00 8.00
END

or

HEADER HYDROLASE
REMARK 99
REMARK  99 MOE v2016.08 (Chemical Computing Group Inc.) Thu Nov  7 
11:38:11 2019
HETATM    1 OW HOH W   112   50.895   64.748   20.959 8.00 8.00
HETATM    2 OW HOH W   113   45.384   40.342   22.069 8.00 8.00
HETATM    3 OW HOH W   114   38.588   39.920    8.942 8.00 8.00
HETATM    4 OW HOH W   115   41.945   60.472    9.691 8.00 8.00
HETATM    5 OW HOH W   116   33.544   50.283    1.280 8.00 8.00
HETATM    6 OW HOH W   117   45.986   60.872    3.752 8.00 8.00
HETATM    7 OW HOH W   118   45.771   38.003   18.995 8.00 8.00
END

Sincerely.

Pascal KREZEL