153 lines
5.2 KiB
Plaintext
153 lines
5.2 KiB
Plaintext
%VERSION VERSION_STAMP = V0001.000 DATE = 04/14/25 23:31:53
|
|
%FLAG TITLE
|
|
%FORMAT(20a4)
|
|
GLY
|
|
%FLAG POINTERS
|
|
%FORMAT(10I8)
|
|
7 6 3 3 6 2 9 1 0 0
|
|
21 1 3 2 1 5 6 3 6 0
|
|
0 0 0 0 0 0 0 0 7 0
|
|
0
|
|
%FLAG ATOM_NAME
|
|
%FORMAT(20a4)
|
|
N H CA HA2 HA3 C O
|
|
%FLAG CHARGE
|
|
%FORMAT(5E16.8)
|
|
-7.57501011E+00 4.95464337E+00 -4.59201960E-01 1.27191654E+00 1.27191654E+00
|
|
1.08841798E+01 -1.03484442E+01
|
|
%FLAG ATOMIC_NUMBER
|
|
%FORMAT(10I8)
|
|
7 1 6 1 1 6 8
|
|
%FLAG MASS
|
|
%FORMAT(5E16.8)
|
|
1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00
|
|
1.20100000E+01 1.60000000E+01
|
|
%FLAG ATOM_TYPE_INDEX
|
|
%FORMAT(10I8)
|
|
1 2 3 4 4 5 6
|
|
%FLAG NUMBER_EXCLUDED_ATOMS
|
|
%FORMAT(10I8)
|
|
6 4 4 3 2 1 1
|
|
%FLAG NONBONDED_PARM_INDEX
|
|
%FORMAT(10I8)
|
|
1 2 4 7 11 16 2 3 5 8
|
|
12 17 4 5 6 9 13 18 7 8
|
|
9 10 14 19 11 12 13 14 15 20
|
|
16 17 18 19 20 21
|
|
%FLAG RESIDUE_LABEL
|
|
%FORMAT(20a4)
|
|
GLY
|
|
%FLAG RESIDUE_POINTER
|
|
%FORMAT(10I8)
|
|
1
|
|
%FLAG BOND_FORCE_CONSTANT
|
|
%FORMAT(5E16.8)
|
|
5.70000000E+02 3.40000000E+02 3.17000000E+02 4.34000000E+02 3.37000000E+02
|
|
%FLAG BOND_EQUIL_VALUE
|
|
%FORMAT(5E16.8)
|
|
1.22900000E+00 1.09000000E+00 1.52200000E+00 1.01000000E+00 1.44900000E+00
|
|
%FLAG ANGLE_FORCE_CONSTANT
|
|
%FORMAT(5E16.8)
|
|
5.00000000E+01 3.50000000E+01 8.00000000E+01 5.00000000E+01 5.00000000E+01
|
|
6.30000000E+01
|
|
%FLAG ANGLE_EQUIL_VALUE
|
|
%FORMAT(5E16.8)
|
|
1.91113635E+00 1.91113635E+00 2.10137732E+00 2.06018753E+00 1.91113635E+00
|
|
1.92160833E+00
|
|
%FLAG DIHEDRAL_FORCE_CONSTANT
|
|
%FORMAT(5E16.8)
|
|
8.00000000E-01 0.00000000E+00 8.00000000E-02
|
|
%FLAG DIHEDRAL_PERIODICITY
|
|
%FORMAT(5E16.8)
|
|
1.00000000E+00 2.00000000E+00 3.00000000E+00
|
|
%FLAG DIHEDRAL_PHASE
|
|
%FORMAT(5E16.8)
|
|
0.00000000E+00 0.00000000E+00 3.14159400E+00
|
|
%FLAG SCEE_SCALE_FACTOR
|
|
%FORMAT(5E16.8)
|
|
1.20000000E+00 1.20000000E+00 1.20000000E+00
|
|
%FLAG SCNB_SCALE_FACTOR
|
|
%FORMAT(5E16.8)
|
|
2.00000000E+00 2.00000000E+00 2.00000000E+00
|
|
%FLAG SOLTY
|
|
%FORMAT(5E16.8)
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00
|
|
%FLAG LENNARD_JONES_ACOEF
|
|
%FORMAT(5E16.8)
|
|
9.44293233E+05 2.12601181E+03 1.39982777E-01 9.95480466E+05 2.56678134E+03
|
|
1.04308023E+06 6.20665997E+04 5.94667300E+01 6.78771368E+04 3.25969625E+03
|
|
8.82619071E+05 2.27577561E+03 9.24822270E+05 6.01816484E+04 8.19971662E+05
|
|
6.06829342E+05 1.02595236E+03 6.47841731E+05 3.69471530E+04 5.74393458E+05
|
|
3.79876399E+05
|
|
%FLAG LENNARD_JONES_BCOEF
|
|
%FORMAT(5E16.8)
|
|
8.01323529E+02 2.09604198E+01 9.37598976E-02 7.36907417E+02 2.06278363E+01
|
|
6.75612247E+02 1.13252061E+02 1.93248820E+00 1.06076943E+02 1.43076527E+01
|
|
6.53361429E+02 1.82891803E+01 5.99015525E+02 9.40505980E+01 5.31102864E+02
|
|
6.77220874E+02 1.53505284E+01 6.26720080E+02 9.21192136E+01 5.55666448E+02
|
|
5.64885984E+02
|
|
%FLAG BONDS_INC_HYDROGEN
|
|
%FORMAT(10I8)
|
|
6 9 2 6 12 2 0 3 4
|
|
%FLAG BONDS_WITHOUT_HYDROGEN
|
|
%FORMAT(10I8)
|
|
15 18 1 6 15 3 0 6 5
|
|
%FLAG ANGLES_INC_HYDROGEN
|
|
%FORMAT(10I8)
|
|
12 6 15 1 9 6 12 2 9 6
|
|
15 1 3 0 6 4 0 6 9 5
|
|
0 6 12 5
|
|
%FLAG ANGLES_WITHOUT_HYDROGEN
|
|
%FORMAT(10I8)
|
|
6 15 18 3 0 6 15 6
|
|
%FLAG DIHEDRALS_INC_HYDROGEN
|
|
%FORMAT(10I8)
|
|
12 6 15 18 1 12 6 -15 18 2
|
|
12 6 -15 18 3 9 6 15 18 1
|
|
9 6 -15 18 2 9 6 -15 18 3
|
|
3 0 6 9 2 3 0 6 12 2
|
|
3 0 6 15 2
|
|
%FLAG DIHEDRALS_WITHOUT_HYDROGEN
|
|
%FORMAT(10I8)
|
|
0 6 15 18 2
|
|
%FLAG EXCLUDED_ATOMS_LIST
|
|
%FORMAT(10I8)
|
|
2 3 4 5 6 7 3 4 5 6
|
|
4 5 6 7 5 6 7 6 7 7
|
|
0
|
|
%FLAG HBOND_ACOEF
|
|
%FORMAT(5E16.8)
|
|
|
|
%FLAG HBOND_BCOEF
|
|
%FORMAT(5E16.8)
|
|
|
|
%FLAG HBCUT
|
|
%FORMAT(5E16.8)
|
|
|
|
%FLAG AMBER_ATOM_TYPE
|
|
%FORMAT(20a4)
|
|
N H CX H1 H1 C O
|
|
%FLAG TREE_CHAIN_CLASSIFICATION
|
|
%FORMAT(20a4)
|
|
M E M E E M E
|
|
%FLAG JOIN_ARRAY
|
|
%FORMAT(10I8)
|
|
0 0 0 0 0 0 0
|
|
%FLAG IROTAT
|
|
%FORMAT(10I8)
|
|
0 0 0 0 0 0 0
|
|
%FLAG RADIUS_SET
|
|
%FORMAT(1a80)
|
|
modified Bondi radii (mbondi)
|
|
%FLAG RADII
|
|
%FORMAT(5E16.8)
|
|
1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00
|
|
1.70000000E+00 1.50000000E+00
|
|
%FLAG SCREEN
|
|
%FORMAT(5E16.8)
|
|
7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01
|
|
7.20000000E-01 8.50000000E-01
|
|
%FLAG IPOL
|
|
%FORMAT(1I8)
|
|
0 |