Download User Manual for EGO VIII - Max-Planck

62
APPENDIX A. FILE FORMATS
4. a list of atom number quadruples representing dihedral angles,
5. atom number quadruples representing improper angles3, 4],
6. atom numbers dening hydrogen bond donors and acceptors,
7. explicit nonbonded interaction exclusions (See also Section 4.9).
An
example
PSF
le
follows
(pti.psf):
PSF
4
REMARKS
REMARKS
REMARKS
REMARKS
REMARKS
568
1
2
3
4
!NTITLE
FILENAME="pti.psf"
BPTI COORDINATES TAKEN FROM CRISTALLOGRAPHIC DATA W/O WATERS
HYDROGEN POSITIONS GENERATED USING HBUILD (2 ITERATIONS)
RMS FLUCTUATIONS (T. ICHEYE) FOR HEAVY PROTEIN ATOMS INCLUDED
DATE:24-Apr-89 02:34:58
created by user: heller
!NATOM
MAIN 1
MAIN 1
MAIN 1
MAIN 1
ARG
ARG
ARG
ARG
HT1
HT2
N
HT3
HC
HC
NH3
HC
0.260000
0.260000
0.000000E+00
0.260000
1.00800
1.00800
14.0067
1.00800
0
0
0
0
...
582 !NBOND: bonds
3
5
5
6
7
7
18
8
18
8
19
9
5
9
6
10
834 !NTHETA: angles
3
5
18
18
5
6
3
5
5
6
6
7
5
6
18
7
351 !NPHI: dihedrals
3
5
6
6
7
8
7
9
5
7
6
8
7
9
8
11
259 !NIMPHI: impropers
5
3
18
11
12
15
6
9
9
22
8
20
11
25
10
23
13
1
12
3
14
2
15
3
16
4
25
46
32
54
31
53
33
63
31
62
...
19
8
...
...
...
114 !NDON: donors
9
10
12
15
17
3
...
79 !NACC: acceptors
19
18
26
35
34
47
April 13, 2000
Release 2.0