Hello Babel,
I would like Babel to have numbers in atom names when converting PDB to
MOL2. For example, this is a real output:
45 C36 9.9680 -15.9360 -13.8330 C.3 100 AB1100 -0.0362
46 C37 17.5010 -27.1690 -17.2360 C.3 100 AB1100 -0.0214
47 H 19.5093 -27.3124 -16.5262 H 100 AB1100 0.0463
48 H 18.4112 -26.4295 -15.4641 H 100 AB1100 0.0463
49 H 15.7497 -26.3886 -18.1782 H 100 AB1100 0.0466
and this is the output I want (I get this file by using PRODGR server):
79 C30 8.945 -15.719 -14.923 C.ar 1 AB1 -0.037
80 C36 9.968 -15.936 -13.833 C.3 1 AB1 0.114
81 H9Y 9.477 -16.349 -12.952 H 1 AB1 -0.021
82 H9Z 10.377 -14.943 -13.645 H 1 AB1 -0.021
83 H36 10.731 -16.631 -14.183 H 1 AB1 -0.021
I want to get the atom names because when I run APBS to find the
electrostatic potential, it finds that the H atoms are duplicated and
doesn't include them on its calculation.
Also, aren't that H atoms misalign? They should have two space after number
line, not one.
Thank you so much.
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