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|
%VERSION VERSION_STAMP = V0001.000 DATE = 02/26/13 08:57:27
%FLAG TITLE
%FORMAT(20a4)
NALA
%FLAG POINTERS
%FORMAT(10I8)
49 9 25 24 55 32 97 61 0 0
258 3 24 32 61 16 31 22 13 0
0 0 0 0 0 0 0 0 20 0
0
%FLAG ATOM_NAME
%FORMAT(20a4)
N H1 H2 H3 CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG
CD1 HD1 CE1 HE1 CZ HZ CE2 HE2 CD2 HD2 C O N H CA HA CB HB CG1 HG11
HG12HG13CG2 HG21HG22HG23C O OXT
%FLAG CHARGE
%FORMAT(5E16.8)
2.57663322E+00 3.63899331E+00 3.63899331E+00 3.63899331E+00 1.75298526E+00
1.61996247E+00 -1.08787131E+00 5.46669000E-01 5.46669000E-01 5.46669000E-01
1.12304035E+01 -1.04268001E+01 -7.57501011E+00 4.95464337E+00 -4.37335200E-02
1.78214094E+00 -6.25024890E-01 5.37557850E-01 5.37557850E-01 2.15023140E-01
-2.28872088E+00 2.42356590E+00 -3.10507992E+00 2.60578890E+00 -1.95343056E+00
2.36343231E+00 -3.10507992E+00 2.60578890E+00 -2.28872088E+00 2.42356590E+00
1.08841798E+01 -1.03484442E+01 -6.96274083E+00 4.88539863E+00 -6.26482674E+00
2.62036674E+00 3.53512620E+00 5.61246840E-01 -5.58331272E+00 1.52338428E+00
1.52338428E+00 1.52338428E+00 -5.58331272E+00 1.52338428E+00 1.52338428E+00
1.52338428E+00 1.52156205E+01 -1.48930858E+01 -1.48930858E+01
%FLAG ATOMIC_NUMBER
%FORMAT(10I8)
7 1 1 1 6 1 6 1 1 1
6 8 7 1 6 1 6 1 1 6
6 1 6 1 6 1 6 1 6 1
6 8 7 1 6 1 6 1 6 1
1 1 6 1 1 1 6 8 8
%FLAG MASS
%FORMAT(5E16.8)
1.40100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01
1.00800000E+00 1.20100000E+01 1.00800000E+00 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
1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 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 1.20100000E+01 1.00800000E+00
1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00
1.00800000E+00 1.20100000E+01 1.60000000E+01 1.60000000E+01
%FLAG ATOM_TYPE_INDEX
%FORMAT(10I8)
1 2 2 2 3 4 3 5 5 5
6 7 1 2 3 8 3 5 5 6
6 9 6 9 6 9 6 9 6 9
6 7 1 2 3 8 3 5 3 5
5 5 3 5 5 5 6 7 7
%FLAG NUMBER_EXCLUDED_ATOMS
%FORMAT(10I8)
12 6 5 4 10 7 6 3 2 1
7 3 10 4 12 7 12 5 4 10
8 4 6 3 5 3 3 2 1 1
7 3 10 4 14 7 12 9 8 3
2 1 4 2 1 1 2 1 1
%FLAG NONBONDED_PARM_INDEX
%FORMAT(10I8)
1 2 4 7 11 16 22 29 37 2
3 5 8 12 17 23 30 38 4 5
6 9 13 18 24 31 39 7 8 9
10 14 19 25 32 40 11 12 13 14
15 20 26 33 41 16 17 18 19 20
21 27 34 42 22 23 24 25 26 27
28 35 43 29 30 31 32 33 34 35
36 44 37 38 39 40 41 42 43 44
45
%FLAG RESIDUE_LABEL
%FORMAT(20a4)
ALA PHE VAL
%FLAG RESIDUE_POINTER
%FORMAT(10I8)
1 13 33
%FLAG BOND_FORCE_CONSTANT
%FORMAT(5E16.8)
5.70000000E+02 4.90000000E+02 3.40000000E+02 3.40000000E+02 3.10000000E+02
3.17000000E+02 4.34000000E+02 3.67000000E+02 3.67000000E+02 4.69000000E+02
3.17000000E+02 3.40000000E+02 4.34000000E+02 3.37000000E+02 6.56000000E+02
3.10000000E+02
%FLAG BOND_EQUIL_VALUE
%FORMAT(5E16.8)
1.22900000E+00 1.33500000E+00 1.09000000E+00 1.09000000E+00 1.52600000E+00
1.52200000E+00 1.01000000E+00 1.47100000E+00 1.08000000E+00 1.40000000E+00
1.51000000E+00 1.09000000E+00 1.01000000E+00 1.44900000E+00 1.25000000E+00
1.52600000E+00
%FLAG ANGLE_FORCE_CONSTANT
%FORMAT(5E16.8)
8.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 6.30000000E+01
5.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 7.00000000E+01
5.00000000E+01 3.50000000E+01 5.00000000E+01 8.00000000E+01 8.00000000E+01
5.00000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01
5.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01
6.30000000E+01 8.00000000E+01 4.00000000E+01 5.00000000E+01 4.00000000E+01
7.00000000E+01
%FLAG ANGLE_EQUIL_VALUE
%FORMAT(5E16.8)
2.14501057E+00 2.09439600E+00 2.12755727E+00 1.91113635E+00 1.93906163E+00
1.91113635E+00 1.91113635E+00 1.91113635E+00 2.10137732E+00 2.03505478E+00
1.91113635E+00 1.91113635E+00 1.91113635E+00 1.94080696E+00 1.94080696E+00
2.09439600E+00 2.09439600E+00 1.91113635E+00 2.09439600E+00 1.91113635E+00
1.91113635E+00 1.98967620E+00 2.06018753E+00 1.91113635E+00 1.91462701E+00
1.92160833E+00 2.19911580E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00
2.04203610E+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 1.55555556E-01
2.00000000E-01 2.00000000E-01 3.62500000E+00 8.00000000E-01 8.00000000E-02
4.50000000E-01 1.58000000E+00 5.50000000E-01 1.60000000E-01 1.50000000E-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 3.00000000E+00
1.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00
1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+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
0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00
3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+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 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 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 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 2.01791425E+04 9.14716912E+00 2.27401052E+04 2.01823541E+02
8.96776989E+04 1.07193646E+02 9.71708117E+04 1.41077189E+03 7.51607703E+03
8.82619071E+05 2.27577561E+03 9.24822270E+05 2.01619733E+04 8.61541883E+04
8.19971662E+05 6.06829342E+05 1.02595236E+03 6.47841731E+05 1.12780457E+04
5.44261042E+04 5.74393458E+05 3.79876399E+05 6.20665997E+04 5.94667300E+01
6.78771368E+04 8.79040886E+02 4.98586848E+03 6.01816484E+04 3.69471530E+04
3.25969625E+03 7.91627154E+04 8.90987508E+01 8.59947003E+04 1.21014911E+03
6.55825601E+03 7.62451550E+04 4.77908183E+04 4.33325458E+03 5.71629601E+03
%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 6.45756063E+01 7.57919667E-01 6.13981767E+01 3.56012899E+00
1.36131731E+02 2.59456373E+00 1.26919150E+02 9.41257003E+00 2.17257828E+01
6.53361429E+02 1.82891803E+01 5.99015525E+02 5.44372326E+01 1.12529845E+02
5.31102864E+02 6.77220874E+02 1.53505284E+01 6.26720080E+02 5.08951803E+01
1.11805549E+02 5.55666448E+02 5.64885984E+02 1.13252061E+02 1.93248820E+00
1.06076943E+02 7.42992380E+00 1.76949863E+01 9.40505980E+01 9.21192136E+01
1.43076527E+01 1.26451907E+02 2.33864085E+00 1.18043746E+02 8.61880722E+00
2.00642027E+01 1.04660679E+02 1.03580945E+02 1.63092814E+01 1.85196588E+01
%FLAG BONDS_INC_HYDROGEN
%FORMAT(10I8)
18 21 3 18 24 3 18 27 3 12
15 4 0 3 7 0 6 7 0 9
7 84 87 9 78 81 9 72 75 9
66 69 9 60 63 9 48 51 3 48
54 3 42 45 12 36 39 13 126 129
3 126 132 3 126 135 3 114 117 3
114 120 3 114 123 3 108 111 3 102
105 12 96 99 13
%FLAG BONDS_WITHOUT_HYDROGEN
%FORMAT(10I8)
30 33 1 30 36 2 12 18 5 12
30 6 0 12 8 90 93 1 90 96
2 78 84 10 72 78 10 66 72 10
60 66 10 57 60 10 57 84 10 48
57 11 42 48 5 42 90 6 36 42
14 138 141 15 138 144 15 108 114 16
108 126 16 102 108 5 102 138 6 96
102 14
%FLAG ANGLES_INC_HYDROGEN
%FORMAT(10I8)
30 36 39 2 24 18 27 4 21 18
24 4 21 18 27 4 15 12 18 6
15 12 30 7 12 18 21 8 12 18
24 8 12 18 27 8 9 0 12 11
6 0 9 12 6 0 12 11 3 0
6 12 3 0 9 12 3 0 12 11
0 12 15 13 90 96 99 2 81 78
84 16 78 84 87 16 75 72 78 16
72 78 81 16 69 66 72 16 66 72
75 16 63 60 66 16 60 66 69 16
57 60 63 16 57 84 87 16 54 48
57 18 51 48 54 4 51 48 57 18
45 42 48 20 45 42 90 21 42 48
51 8 42 48 54 8 39 36 42 23
36 42 45 24 132 126 135 4 129 126
132 4 129 126 135 4 120 114 123 4
117 114 120 4 117 114 123 4 111 108
114 29 111 108 126 29 108 114 117 29
108 114 120 29 108 114 123 29 108 126
129 29 108 126 132 29 108 126 135 29
105 102 108 20 105 102 138 21 102 108
111 8 99 96 102 23 96 102 105 24
%FLAG ANGLES_WITHOUT_HYDROGEN
%FORMAT(10I8)
33 30 36 1 30 36 42 3 18 12
30 5 12 30 33 9 12 30 36 10
0 12 18 14 0 12 30 15 93 90
96 1 90 96 102 3 72 78 84 17
66 72 78 17 60 57 84 17 60 66
72 17 57 60 66 17 57 84 78 17
48 42 90 5 48 57 60 19 48 57
84 19 42 48 57 22 42 90 93 9
42 90 96 10 36 42 48 25 36 42
90 26 141 138 144 27 114 108 126 28
108 102 138 5 102 108 114 30 102 108
126 30 102 138 141 31 102 138 144 31
96 102 108 25 96 102 138 26
%FLAG DIHEDRALS_INC_HYDROGEN
%FORMAT(10I8)
33 30 36 39 1 33 30 -36 39 2
30 36 42 45 3 27 18 12 30 10
24 18 12 30 10 21 18 12 30 10
15 12 18 21 10 15 12 18 24 10
15 12 18 27 10 15 12 30 33 3
15 12 30 36 3 12 30 36 39 2
9 0 12 15 10 9 0 12 18 10
9 0 12 30 10 6 0 12 15 10
6 0 12 18 10 6 0 12 30 10
3 0 12 15 10 3 0 12 18 10
3 0 12 30 10 0 12 18 21 10
0 12 18 24 10 0 12 18 27 10
93 90 96 99 1 93 90 -96 99 2
90 96 102 105 3 81 78 84 87 13
75 72 78 81 13 75 72 78 84 13
72 78 84 87 13 69 66 72 75 13
69 66 72 78 13 66 72 78 81 13
63 60 57 84 13 63 60 66 69 13
63 60 66 72 13 60 57 84 87 13
60 66 72 75 13 57 60 66 69 13
57 84 78 81 13 54 48 42 90 10
54 48 57 60 3 54 48 57 84 3
51 48 42 90 10 51 48 57 60 3
51 48 57 84 3 48 57 60 63 13
48 57 84 87 13 45 42 48 51 10
45 42 48 54 10 45 42 48 57 10
45 42 90 93 14 45 42 -90 93 3
45 42 -90 93 15 45 42 90 96 3
42 90 96 99 2 39 36 42 45 3
39 36 42 48 3 39 36 42 90 3
36 42 48 51 10 36 42 48 54 10
123 114 108 126 19 120 114 108 126 19
117 114 108 126 19 114 108 126 129 19
114 108 126 132 19 114 108 126 135 19
111 108 102 138 10 111 108 114 117 20
111 108 114 120 20 111 108 114 123 20
111 108 126 129 20 111 108 126 132 20
111 108 126 135 20 105 102 108 111 10
105 102 108 114 10 105 102 108 126 10
105 102 138 141 3 105 102 138 144 3
102 108 114 117 19 102 108 114 120 19
102 108 114 123 19 102 108 126 129 19
102 108 126 132 19 102 108 126 135 19
99 96 102 105 3 99 96 102 108 3
99 96 102 138 3 96 102 108 111 10
57 78 -84 -87 22 72 84 -78 -81 22
66 78 -72 -75 22 60 72 -66 -69 22
57 66 -60 -63 22 30 42 -36 -39 22
90 102 -96 -99 22
%FLAG DIHEDRALS_WITHOUT_HYDROGEN
%FORMAT(10I8)
33 30 36 42 2 30 36 42 48 1
30 36 -42 48 4 30 36 -42 48 5
30 36 -42 48 6 30 36 42 90 7
30 36 -42 90 8 30 36 -42 90 9
30 36 -42 90 6 18 12 30 33 3
18 12 30 36 11 18 12 -30 36 12
18 12 -30 36 5 18 12 -30 36 6
12 30 36 42 2 0 12 30 33 3
0 12 30 36 3 93 90 96 102 2
90 96 102 108 1 90 96 -102 108 4
90 96 -102 108 5 90 96 -102 108 6
90 96 102 138 7 90 96 -102 138 8
90 96 -102 138 9 90 96 -102 138 6
66 60 57 84 13 66 72 -78 84 13
60 57 84 78 13 60 66 -72 78 13
57 48 42 90 10 57 60 66 72 13
57 84 -78 72 13 48 42 90 93 3
48 42 90 96 11 48 42 -90 96 12
48 42 -90 96 5 48 42 -90 96 6
48 57 60 66 13 48 57 84 78 13
42 48 57 60 3 42 48 57 84 3
42 90 96 102 2 36 42 48 57 10
36 42 90 93 3 36 42 90 96 16
36 42 -90 96 17 36 42 -90 96 18
36 42 -90 96 6 126 108 102 138 10
114 108 102 138 10 108 102 138 141 3
108 102 138 144 3 96 102 108 114 10
96 102 108 126 10 96 102 138 141 3
96 102 138 144 3 12 36 -30 -33 21
42 96 -90 -93 21 60 84 -57 -48 22
102 141 -138 -144 21
%FLAG EXCLUDED_ATOMS_LIST
%FORMAT(10I8)
2 3 4 5 6 7 8 9 10 11
12 13 3 4 5 6 7 11 4 5
6 7 11 5 6 7 11 6 7 8
9 10 11 12 13 14 15 7 8 9
10 11 12 13 8 9 10 11 12 13
9 10 11 10 11 11 12 13 14 15
16 17 31 13 14 15 14 15 16 17
18 19 20 31 32 33 15 16 17 31
16 17 18 19 20 21 29 31 32 33
34 35 17 18 19 20 31 32 33 18
19 20 21 22 23 27 29 30 31 32
33 19 20 21 29 31 20 21 29 31
21 22 23 24 25 27 28 29 30 31
22 23 24 25 26 27 29 30 23 24
25 29 24 25 26 27 28 29 25 26
27 26 27 28 29 30 27 28 29 28
29 30 29 30 30 0 32 33 34 35
36 37 47 33 34 35 34 35 36 37
38 39 43 47 48 49 35 36 37 47
36 37 38 39 40 41 42 43 44 45
46 47 48 49 37 38 39 43 47 48
49 38 39 40 41 42 43 44 45 46
47 48 49 39 40 41 42 43 44 45
46 47 40 41 42 43 44 45 46 47
41 42 43 42 43 43 44 45 46 47
45 46 46 0 48 49 49 0
%FLAG HBOND_ACOEF
%FORMAT(5E16.8)
%FLAG HBOND_BCOEF
%FORMAT(5E16.8)
%FLAG HBCUT
%FORMAT(5E16.8)
%FLAG AMBER_ATOM_TYPE
%FORMAT(20a4)
N3 H H H CX HP CT HC HC HC C O N H CX H1 CT HC HC CA
CA HA CA HA CA HA CA HA CA HA C O N H CX H1 CT HC CT HC
HC HC CT HC HC HC C O2 O2
%FLAG TREE_CHAIN_CLASSIFICATION
%FORMAT(20a4)
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA M E M E 3 E E B
B E B E B E S E S E M E BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA 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 0 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 0 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)
1.55000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00
1.30000000E+00 1.70000000E+00 1.30000000E+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
1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00
1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+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 1.70000000E+00 1.30000000E+00
1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00
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