ATOM 17 N PRO A 2 30.983 3.369 39.049 1.00 0.00
N
ATOM 18 CA PRO A 2 31.006 2.618 37.790 1.00 0.00
C
ATOM 19 C PRO A 2 29.771 3.106 37.045 1.00 0.00
C
ATOM 20 O PRO A 2 29.457 4.294 37.101 1.00 0.00
O
ATOM 21 CB PRO A 2 30.867 1.155 38.167 1.00 0.00
C
ATOM 22 CG PRO A 2 29.922 1.266 39.348 1.00 0.00
C
``
`
`
`
`
`
`
ATOM 3268 CB GLN A 209 7.070 -7.574 20.544 1.00 0.00
C
ATOM 3269 CG GLN A 209 6.341 -8.858 20.854 1.00 0.00
C
ATOM 3270 CD GLN A 209 7.234 -9.898 21.460 1.00 0.00
C
ATOM 3271 OE1 GLN A 209 7.986 -9.621 22.397 1.00 0.00
O
ATOM 3272 NE2 GLN A 209 7.163 -11.115 20.930 1.00 0.00
N
TER
ATOM 1 O M_G 0 10.964 6.746 21.781 1.00 0.00
O
ATOM 2 N M_G 0 10.422 7.340 20.631 1.00 0.00
N
ATOM 3 O M_G 0 9.242 7.608 20.646 1.00 0.00
O
ATOM 4 O M_G 0 11.240 7.569 19.626 1.00 0.00
O
ATOM 5 C M_G 0 10.812 17.490 27.149 1.00 0.00
C
ATOM 6 C M_G 0 10.177 18.035 28.207 1.00 0.00
C
`
`
`
`
ATOM 44 H M_G 0 12.300 15.004 20.927 1.00 0.00
H
ATOM 45 H M_G 0 11.568 13.416 21.308 1.00 0.00
H
ATOM 46 H M_G 0 13.020 13.503 20.271 1.00 0.00
H
TER
END
my pdb is like this. Then how should i specify atoms for QM calculations. I
want ligand atoms(M_G { 1to 46 } ) and two amino acid residues to be
included in QM region in QM/MM simulation.
Gaurav Panwar
Center for Pharmacoinformatics
National Institute of Pharmaceutical Education and Research
--
Lab coordinator
Gaurav Panwar
M.S. (Pharm) 3rd semester
Center for Pharmacoinformatics
National Institute of Pharmaceutical Education and Research
Mohali
Contact no: 9914519541
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Received on Mon Sep 14 2009 - 13:31:06 PDT
