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|
%VERSION VERSION_STAMP = V0001.000 DATE = 03/10/13 09:58:07
%FLAG TITLE
%FORMAT(20a4)
ACE
%FLAG POINTERS
%FORMAT(10I8)
24 7 11 12 24 15 45 29 0 0
111 3 12 15 29 12 24 19 9 0
0 0 0 0 0 0 0 0 12 0
0
%FLAG ATOM_NAME
%FORMAT(20a4)
HH31CH3 HH32HH33C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H
CH3 HH31HH32HH33
%FLAG CHARGE
%FORMAT(5E16.8)
2.04636429E+00 -6.67300626E+00 2.04636429E+00 2.04636429E+00 1.08823576E+01
-1.03484442E+01 -9.40817349E+00 5.35006728E+00 6.94269630E-01 1.60356240E+00
-5.52135690E-01 -2.22312060E-01 -2.22312060E-01 1.45669066E+01 -1.46033512E+01
-1.46033512E+01 9.77808618E+00 -1.06035564E+01 -7.57501011E+00 4.95464337E+00
-2.71512270E+00 1.77849648E+00 1.77849648E+00 1.77849648E+00
%FLAG ATOMIC_NUMBER
%FORMAT(10I8)
1 6 1 1 6 8 7 1 6 1
6 1 1 6 8 8 6 8 7 1
6 1 1 1
%FLAG MASS
%FORMAT(5E16.8)
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01
1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01
1.60000000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00
%FLAG ATOM_TYPE_INDEX
%FORMAT(10I8)
1 2 1 1 3 4 5 6 2 7
2 1 1 3 4 4 3 4 5 6
2 7 7 7
%FLAG NUMBER_EXCLUDED_ATOMS
%FORMAT(10I8)
6 7 4 3 7 3 10 4 12 7
8 5 4 3 1 1 7 3 5 4
3 2 1 1
%FLAG NONBONDED_PARM_INDEX
%FORMAT(10I8)
1 2 4 7 11 16 22 2 3 5
8 12 17 23 4 5 6 9 13 18
24 7 8 9 10 14 19 25 11 12
13 14 15 20 26 16 17 18 19 20
21 27 22 23 24 25 26 27 28
%FLAG RESIDUE_LABEL
%FORMAT(20a4)
ACE ASP NME
%FLAG RESIDUE_POINTER
%FORMAT(10I8)
1 7 19
%FLAG BOND_FORCE_CONSTANT
%FORMAT(5E16.8)
5.70000000E+02 4.90000000E+02 3.40000000E+02 3.17000000E+02 6.56000000E+02
3.40000000E+02 3.10000000E+02 3.17000000E+02 4.34000000E+02 3.37000000E+02
3.40000000E+02 3.37000000E+02
%FLAG BOND_EQUIL_VALUE
%FORMAT(5E16.8)
1.22900000E+00 1.33500000E+00 1.09000000E+00 1.52200000E+00 1.25000000E+00
1.09000000E+00 1.52600000E+00 1.52200000E+00 1.01000000E+00 1.44900000E+00
1.09000000E+00 1.44900000E+00
%FLAG ANGLE_FORCE_CONSTANT
%FORMAT(5E16.8)
8.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01
8.00000000E+01 7.00000000E+01 5.00000000E+01 8.00000000E+01 6.30000000E+01
7.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01
8.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01
6.30000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01
%FLAG ANGLE_EQUIL_VALUE
%FORMAT(5E16.8)
2.14501057E+00 2.09439600E+00 2.12755727E+00 1.91113635E+00 1.91113635E+00
2.10137732E+00 2.03505478E+00 2.12755727E+00 2.19911580E+00 1.93906163E+00
2.04203610E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.93906163E+00
2.10137732E+00 2.03505478E+00 2.06018753E+00 1.91113635E+00 1.91462701E+00
1.92160833E+00 1.91113635E+00 2.06018753E+00 1.91113635E+00
%FLAG DIHEDRAL_FORCE_CONSTANT
%FORMAT(5E16.8)
2.00000000E+00 2.50000000E+00 0.00000000E+00 2.00000000E+00 4.00000000E-01
0.00000000E+00 0.00000000E+00 2.70000000E-01 4.20000000E-01 8.00000000E-01
8.00000000E-02 1.55555556E-01 2.00000000E-01 2.00000000E-01 4.50000000E-01
1.58000000E+00 5.50000000E-01 1.05000000E+01 1.10000000E+00
%FLAG DIHEDRAL_PERIODICITY
%FORMAT(5E16.8)
1.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00
4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00
3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00
2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00
%FLAG DIHEDRAL_PHASE
%FORMAT(5E16.8)
0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00
3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00
%FLAG SCEE_SCALE_FACTOR
%FORMAT(5E16.8)
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 0.00000000E+00 0.00000000E+00
%FLAG SCNB_SCALE_FACTOR
%FORMAT(5E16.8)
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 0.00000000E+00 0.00000000E+00
%FLAG SOLTY
%FORMAT(5E16.8)
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
%FLAG LENNARD_JONES_ACOEF
%FORMAT(5E16.8)
7.51607703E+03 9.71708117E+04 1.04308023E+06 8.61541883E+04 9.24822270E+05
8.19971662E+05 5.44261042E+04 6.47841731E+05 5.74393458E+05 3.79876399E+05
8.96776989E+04 9.95480466E+05 8.82619071E+05 6.06829342E+05 9.44293233E+05
1.07193646E+02 2.56678134E+03 2.27577561E+03 1.02595236E+03 2.12601181E+03
1.39982777E-01 4.98586848E+03 6.78771368E+04 6.01816484E+04 3.69471530E+04
6.20665997E+04 5.94667300E+01 3.25969625E+03
%FLAG LENNARD_JONES_BCOEF
%FORMAT(5E16.8)
2.17257828E+01 1.26919150E+02 6.75612247E+02 1.12529845E+02 5.99015525E+02
5.31102864E+02 1.11805549E+02 6.26720080E+02 5.55666448E+02 5.64885984E+02
1.36131731E+02 7.36907417E+02 6.53361429E+02 6.77220874E+02 8.01323529E+02
2.59456373E+00 2.06278363E+01 1.82891803E+01 1.53505284E+01 2.09604198E+01
9.37598976E-02 1.76949863E+01 1.06076943E+02 9.40505980E+01 9.21192136E+01
1.13252061E+02 1.93248820E+00 1.43076527E+01
%FLAG BONDS_INC_HYDROGEN
%FORMAT(10I8)
3 6 3 3 9 3 0 3 3 30
33 3 30 36 3 24 27 6 18 21
9 60 63 11 60 66 11 60 69 11
54 57 9
%FLAG BONDS_WITHOUT_HYDROGEN
%FORMAT(10I8)
12 15 1 12 18 2 3 12 4 48
51 1 48 54 2 39 42 5 39 45
5 30 39 4 24 30 7 24 48 8
18 24 10 54 60 12
%FLAG ANGLES_INC_HYDROGEN
%FORMAT(10I8)
12 18 21 2 9 3 12 4 6 3
9 5 6 3 12 4 0 3 6 5
0 3 9 5 0 3 12 4 48 54
57 2 36 30 39 4 33 30 36 5
33 30 39 4 27 24 30 12 27 24
48 13 24 30 33 14 24 30 36 14
21 18 24 18 18 24 27 19 66 60
69 22 63 60 66 22 63 60 69 22
57 54 60 23 54 60 63 24 54 60
66 24 54 60 69 24
%FLAG ANGLES_WITHOUT_HYDROGEN
%FORMAT(10I8)
15 12 18 1 12 18 24 3 3 12
15 6 3 12 18 7 51 48 54 1
48 54 60 8 42 39 45 9 30 24
48 10 30 39 42 11 30 39 45 11
24 30 39 15 24 48 51 16 24 48
54 17 18 24 30 20 18 24 48 21
%FLAG DIHEDRALS_INC_HYDROGEN
%FORMAT(10I8)
15 12 18 21 1 15 12 -18 21 2
12 18 24 27 3 9 3 12 15 10
9 3 -12 15 3 9 3 -12 15 11
9 3 12 18 3 6 3 12 15 10
6 3 -12 15 3 6 3 -12 15 11
6 3 12 18 3 3 12 18 21 2
0 3 12 15 10 0 3 -12 15 3
0 3 -12 15 11 0 3 12 18 3
51 48 54 57 1 51 48 -54 57 2
48 54 60 63 3 48 54 60 66 3
48 54 60 69 3 36 30 24 48 12
36 30 39 42 3 36 30 39 45 3
33 30 24 48 12 33 30 39 42 3
33 30 39 45 3 27 24 30 33 12
27 24 30 36 12 27 24 30 39 12
27 24 48 51 10 27 24 -48 51 3
27 24 -48 51 11 27 24 48 54 3
24 48 54 57 2 21 18 24 27 3
21 18 24 30 3 21 18 24 48 3
18 24 30 33 12 18 24 30 36 12
57 54 60 63 3 57 54 60 66 3
57 54 60 69 3 12 24 -18 -21 19
48 60 -54 -57 19
%FLAG DIHEDRALS_WITHOUT_HYDROGEN
%FORMAT(10I8)
15 12 18 24 2 12 18 24 30 1
12 18 -24 30 4 12 18 -24 30 5
12 18 -24 30 6 12 18 24 48 7
12 18 -24 48 8 12 18 -24 48 9
12 18 -24 48 6 3 12 18 24 2
51 48 54 60 2 39 30 24 48 12
30 24 48 51 3 30 24 48 54 13
30 24 -48 54 14 30 24 -48 54 5
30 24 -48 54 6 24 30 39 42 3
24 30 39 45 3 24 48 54 60 2
18 24 30 39 12 18 24 48 51 3
18 24 48 54 15 18 24 -48 54 16
18 24 -48 54 17 18 24 -48 54 6
3 18 -12 -15 18 24 54 -48 -51 18
30 42 -39 -45 18
%FLAG EXCLUDED_ATOMS_LIST
%FORMAT(10I8)
2 3 4 5 6 7 3 4 5 6
7 8 9 4 5 6 7 5 6 7
6 7 8 9 10 11 17 7 8 9
8 9 10 11 12 13 14 17 18 19
9 10 11 17 10 11 12 13 14 15
16 17 18 19 20 21 11 12 13 14
17 18 19 12 13 14 15 16 17 18
19 13 14 15 16 17 14 15 16 17
15 16 17 16 0 18 19 20 21 22
23 24 19 20 21 20 21 22 23 24
21 22 23 24 22 23 24 23 24 24
0
%FLAG HBOND_ACOEF
%FORMAT(5E16.8)
%FLAG HBOND_BCOEF
%FORMAT(5E16.8)
%FLAG HBCUT
%FORMAT(5E16.8)
%FLAG AMBER_ATOM_TYPE
%FORMAT(20a4)
HC CT HC HC C O N H CX H1 CT HC HC C O2 O2 C O N H
CT H1 H1 H1
%FLAG TREE_CHAIN_CLASSIFICATION
%FORMAT(20a4)
BLA BLA BLA BLA BLA BLA M E M E 3 E E B E E M E BLA BLA
BLA BLA BLA BLA
%FLAG JOIN_ARRAY
%FORMAT(10I8)
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0
%FLAG IROTAT
%FORMAT(10I8)
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0
%FLAG RADIUS_SET
%FORMAT(1a80)
modified Bondi radii (mbondi)
%FLAG RADII
%FORMAT(5E16.8)
1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00
1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00
1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00
1.50000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00
1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00
%FLAG SCREEN
%FORMAT(5E16.8)
8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01
7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
%FLAG IPOL
%FORMAT(1I8)
0
|
