I've found out that the atom sequence number for PHE in file "opls_unict.in" is strange that they are disordered.
PHENYLALANINE, ALL ATOM AROMATIC PARAMETERS, COO- ANION
PHE
PHE INT 1
CORR OMIT DU BEG
0.00
1 DUMM DU M 0 -1 -2 0.000 0.000 0.000 0.00000
2 DUMM DU M 1 0 -1 1.449 0.000 0.000 0.00000
3 DUMM DU M 2 1 0 1.522 111.100 0.000 0.00000
4 N N M 3 2 1 1.335 116.600 180.000 -0.57000
5 HN H E 4 3 2 1.010 119.800 0.000 0.37000
6 CA CH M 4 3 2 1.449 121.900 180.000 0.10000
7 CB C2 S 6 4 3 1.525 111.100 60.000 0.11500
8 CG CK S 7 6 4 1.510 115.000 180.000 -0.11500
9 CD1 CK B 8 7 6 1.400 120.000 180.000 -0.11500
10 HD1 HK E 9 8 7 1.090 120.000 0.000 0.11500
11 CE1 CK B 9 8 7 1.400 120.000 180.000 -0.11500
12 HE1 HK E 11 9 8 1.090 120.000 180.000 0.11500
13 CZ CK B 11 9 8 1.400 120.000 0.000 -0.11500
14 HZ HK E 13 11 9 1.090 120.000 180.000 0.11500
15 CE2 CK B 13 11 9 1.400 120.000 0.000 -0.11500
16 HE2 HK E 15 13 11 1.090 120.000 180.000 0.11500
17 CD2 CK S 15 13 11 1.400 120.000 0.000 -0.11500
18 HD2 HK E 17 15 13 1.090 120.000 180.000 0.11500
14 C C M 6 4 3 1.522 111.100 180.000 0.70000
15 O O2 E 14 6 4 1.229 120.500 0.000 -0.80000
16 OXT O2 E 14 6 4 1.229 120.500 180.000 -0.80000
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Received on Fri Jul 16 2004 - 04:53:01 PDT
