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|
%VERSION VERSION_STAMP = V0001.000 DATE = 12/21/14 11:44:38
%FLAG TITLE
%FORMAT(20a4)
ACE
%FLAG POINTERS
%FORMAT(10I8)
66 8 34 30 73 37 129 80 0 0
307 9 30 37 80 13 25 22 9 0
0 0 0 0 0 0 0 0 10 0
0
%FLAG ATOM_NAME
%FORMAT(20a4)
HH31CH3 HH32HH33C O N H CA HA CB HB2 HB3 SG C O N H CH3 HH31
HH32HH33HH31CH3 HH32HH33C O N H CA HA CB HB2 HB3 SG C O N H
CH3 HH31HH32HH33HH31CH3 HH32HH33C O N H CA HA CB HB1 HB2 HB3 C O
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%FLAG CHARGE
%FORMAT(5E16.8)
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%FLAG ATOMIC_NUMBER
%FORMAT(10I8)
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%FLAG MASS
%FORMAT(5E16.8)
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%FLAG ATOM_TYPE_INDEX
%FORMAT(10I8)
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%FLAG NUMBER_EXCLUDED_ATOMS
%FORMAT(10I8)
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%FLAG NONBONDED_PARM_INDEX
%FORMAT(10I8)
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%FLAG RESIDUE_LABEL
%FORMAT(20a4)
ACE CYX NME ACE CYX NME ACE ALA NME
%FLAG RESIDUE_POINTER
%FORMAT(10I8)
1 7 17 23 29 39 45 51 61
%FLAG BOND_FORCE_CONSTANT
%FORMAT(5E16.8)
3.37000000E+02 3.37000000E+02 3.10000000E+02 2.27000000E+02 1.66000000E+02
3.17000000E+02 4.90000000E+02 5.70000000E+02 3.17000000E+02 4.34000000E+02
3.40000000E+02 3.40000000E+02 3.40000000E+02
%FLAG BOND_EQUIL_VALUE
%FORMAT(5E16.8)
1.44900000E+00 1.44900000E+00 1.52600000E+00 1.81000000E+00 2.03800000E+00
1.52200000E+00 1.33500000E+00 1.22900000E+00 1.52200000E+00 1.01000000E+00
1.09000000E+00 1.09000000E+00 1.09000000E+00
%FLAG ANGLE_FORCE_CONSTANT
%FORMAT(5E16.8)
7.00000000E+01 8.00000000E+01 6.80000000E+01 5.00000000E+01 6.30000000E+01
6.30000000E+01 5.00000000E+01 8.00000000E+01 8.00000000E+01 7.00000000E+01
5.00000000E+01 8.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01
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%FLAG ANGLE_EQUIL_VALUE
%FORMAT(5E16.8)
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1.91113635E+00 2.09439600E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00
%FLAG DIHEDRAL_FORCE_CONSTANT
%FORMAT(5E16.8)
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2.50000000E+00 2.00000000E-01 2.00000000E-01 4.00000000E-01 3.50000000E+00
6.00000000E-01 1.55555556E-01 0.00000000E+00 2.00000000E+00 2.00000000E+00
0.00000000E+00 2.70000000E-01 4.20000000E-01 1.05000000E+01 8.00000000E-01
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%FLAG DIHEDRAL_PERIODICITY
%FORMAT(5E16.8)
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1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 1.00000000E+00
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%FLAG DIHEDRAL_PHASE
%FORMAT(5E16.8)
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3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00
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%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 0.00000000E+00 1.20000000E+00
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%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 0.00000000E+00 2.00000000E+00
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%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 2.02461849E+05 2.09861767E+06
1.86068943E+06 1.32911052E+06 2.01562190E+06 5.97860700E+03 1.42791446E+05
4.19430400E+06
%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 2.25248294E+02 1.17824605E+03
1.04466382E+03 1.10369829E+03 1.28923404E+03 3.87070358E+01 1.89165096E+02
2.04800000E+03
%FLAG BONDS_INC_HYDROGEN
%FORMAT(10I8)
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54 11 21 18 10 27 24 12 33 30
11 36 30 11 3 0 13 6 3 13
9 3 13 135 132 13 138 135 13 141
135 13 153 150 10 159 156 12 165 162
13 168 162 13 171 162 13 183 180 10
189 186 11 192 186 11 195 186 11 69
66 13 72 69 13 75 69 13 87 84
10 93 90 12 99 96 11 102 96 11
117 114 10 123 120 11 126 120 11 129
120 11
%FLAG BONDS_WITHOUT_HYDROGEN
%FORMAT(10I8)
54 48 1 24 18 2 30 24 3 39
30 4 39 105 5 42 24 6 42 48
7 45 42 8 12 3 9 12 18 7
15 12 8 144 135 9 144 150 7 147
144 8 156 150 2 162 156 3 174 156
6 174 180 7 177 174 8 186 180 1
78 69 9 78 84 7 81 78 8 90
84 2 96 90 3 105 96 4 108 90
6 108 114 7 111 108 8 120 114 1
%FLAG ANGLES_INC_HYDROGEN
%FORMAT(10I8)
54 48 51 13 57 54 48 14 60 54
48 14 60 54 57 15 63 54 48 14
63 54 57 15 63 54 60 15 24 18
21 16 27 24 18 17 30 24 27 18
33 30 24 19 36 30 24 19 36 30
33 15 39 30 33 20 39 30 36 20
42 24 27 21 42 48 51 22 6 3
0 23 9 3 0 23 9 3 6 23
12 3 0 24 12 3 6 24 12 3
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141 135 132 23 141 135 138 23 144 135
132 24 144 135 138 24 144 135 141 24
144 150 153 22 156 150 153 16 159 156
150 17 162 156 159 18 165 162 156 25
168 162 156 25 168 162 165 23 171 162
156 25 171 162 165 23 171 162 168 23
174 156 159 21 174 180 183 22 186 180
183 13 189 186 180 14 192 186 180 14
192 186 189 15 195 186 180 14 195 186
189 15 195 186 192 15 72 69 66 23
75 69 66 23 75 69 72 23 78 69
66 24 78 69 72 24 78 69 75 24
78 84 87 22 90 84 87 16 93 90
84 17 96 90 93 18 99 96 90 19
102 96 90 19 102 96 99 15 105 96
99 20 105 96 102 20 108 90 93 21
108 114 117 22 120 114 117 13 123 120
114 14 126 120 114 14 126 120 123 15
129 120 114 14 129 120 123 15 129 120
126 15
%FLAG ANGLES_WITHOUT_HYDROGEN
%FORMAT(10I8)
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105 3 39 30 24 4 39 105 96 3
42 24 18 5 42 24 30 6 42 48
54 7 45 42 24 8 45 42 48 9
3 12 18 10 12 18 24 11 15 12
3 12 15 12 18 9 135 144 150 10
144 150 156 11 147 144 135 12 147 144
150 9 156 174 180 1 162 156 150 2
174 156 150 5 174 156 162 6 174 180
186 7 177 174 156 8 177 174 180 9
69 78 84 10 78 84 90 11 81 78
69 12 81 78 84 9 90 108 114 1
96 90 84 2 105 96 90 4 108 90
84 5 108 90 96 6 108 114 120 7
111 108 90 8 111 108 114 9
%FLAG DIHEDRALS_INC_HYDROGEN
%FORMAT(10I8)
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63 54 48 51 13 24 42 48 51 6
27 24 18 21 13 27 24 42 48 13
30 24 18 21 13 33 30 24 18 12
33 30 24 27 12 33 30 39 105 5
36 30 24 18 12 36 30 24 27 12
36 30 39 105 5 39 30 24 27 12
39 105 96 99 5 39 105 96 102 5
42 24 18 21 13 42 24 30 33 12
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141 135 144 150 13 144 150 156 159 13
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159 156 150 153 13 159 156 174 180 13
162 156 150 153 13 165 162 156 150 12
165 162 156 159 12 168 162 156 150 12
168 162 156 159 12 171 162 156 150 12
171 162 156 159 12 174 156 150 153 13
174 156 162 165 12 174 156 162 168 12
174 156 162 171 12 174 180 186 189 13
174 180 186 192 13 174 180 186 195 13
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177 174 -180 183 6 189 186 180 183 13
192 186 180 183 13 195 186 180 183 13
66 69 78 84 13 69 78 84 87 6
72 69 78 84 13 75 69 78 84 13
78 84 90 93 13 81 78 69 66 20
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81 78 -69 75 13 81 78 -69 75 21
81 78 84 87 14 81 78 -84 87 6
90 108 114 117 6 93 90 84 87 13
93 90 108 114 13 96 90 84 87 13
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102 96 90 84 12 102 96 90 93 12
105 96 90 93 12 108 90 84 87 13
108 90 96 99 12 108 90 96 102 12
108 114 120 123 13 108 114 120 126 13
108 114 120 129 13 111 108 90 93 20
111 108 -90 93 13 111 108 -90 93 21
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123 120 114 117 13 126 120 114 117 13
129 120 114 117 13 42 54 -48 -51 22
12 24 -18 -21 22 144 156 -150 -153 22
174 186 -180 -183 22 78 90 -84 -87 22
108 120 -114 -117 22
%FLAG DIHEDRALS_WITHOUT_HYDROGEN
%FORMAT(10I8)
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18 24 -42 48 3 18 24 -42 48 4
24 30 39 105 5 24 42 48 54 6
30 24 42 48 7 30 24 -42 48 8
30 24 -42 48 9 30 24 -42 48 4
30 39 105 96 10 30 39 -105 96 11
39 30 24 18 12 39 105 96 90 5
42 24 30 39 12 45 42 24 18 13
45 42 24 30 13 45 42 48 54 6
3 12 18 24 6 12 18 24 30 14
12 18 -24 30 15 12 18 -24 30 9
12 18 -24 30 4 12 18 24 42 16
12 18 -24 42 17 12 18 -24 42 18
12 18 -24 42 4 15 12 18 24 6
135 144 150 156 6 144 150 156 162 14
144 150 -156 162 15 144 150 -156 162 9
144 150 -156 162 4 144 150 156 174 16
144 150 -156 174 17 144 150 -156 174 18
144 150 -156 174 4 147 144 150 156 6
150 156 174 180 1 150 156 -174 180 2
150 156 -174 180 3 150 156 -174 180 4
156 174 180 186 6 162 156 174 180 7
162 156 -174 180 8 162 156 -174 180 9
162 156 -174 180 4 177 174 156 150 13
177 174 156 162 13 177 174 180 186 6
69 78 84 90 6 78 84 90 96 14
78 84 -90 96 15 78 84 -90 96 9
78 84 -90 96 4 78 84 90 108 16
78 84 -90 108 17 78 84 -90 108 18
78 84 -90 108 4 81 78 84 90 6
84 90 108 114 1 84 90 -108 114 2
84 90 -108 114 3 84 90 -108 114 4
90 108 114 120 6 96 90 108 114 7
96 90 -108 114 8 96 90 -108 114 9
96 90 -108 114 4 105 96 90 84 12
108 90 96 105 12 111 108 90 84 13
111 108 90 96 13 111 108 114 120 6
24 48 -42 -45 19 3 18 -12 -15 19
135 150 -144 -147 19 156 180 -174 -177 19
69 84 -78 -81 19 90 114 -108 -111 19
%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 15 7 8 9
8 9 10 11 12 13 14 15 16 17
9 10 11 15 10 11 12 13 14 15
16 17 18 19 36 11 12 13 14 15
16 17 12 13 14 15 16 17 33 36
13 14 15 36 14 15 36 15 31 33
34 35 36 16 17 18 19 20 21 22
17 18 19 18 19 20 21 22 19 20
21 22 20 21 22 21 22 22 0 24
25 26 27 28 29 25 26 27 28 29
30 31 26 27 28 29 27 28 29 28
29 30 31 32 33 37 29 30 31 30
31 32 33 34 35 36 37 38 39 31
32 33 37 32 33 34 35 36 37 38
39 40 41 33 34 35 36 37 38 39
34 35 36 37 38 39 35 36 37 36
37 37 38 39 40 41 42 43 44 39
40 41 40 41 42 43 44 41 42 43
44 42 43 44 43 44 44 0 46 47
48 49 50 51 47 48 49 50 51 52
53 48 49 50 51 49 50 51 50 51
52 53 54 55 59 51 52 53 52 53
54 55 56 57 58 59 60 61 53 54
55 59 54 55 56 57 58 59 60 61
62 63 55 56 57 58 59 60 61 56
57 58 59 60 61 57 58 59 58 59
59 60 61 62 63 64 65 66 61 62
63 62 63 64 65 66 63 64 65 66
64 65 66 65 66 66 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 H1 H1 S C O N H CT H1
H1 H1 HC CT HC HC C O N H CX H1 CT H1 H1 S C O N H
CT H1 H1 H1 HC CT HC HC C O N H CX H1 CT HC HC HC 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 E M E BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA M E M E 3 E E E M E BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA M E M E 3 E 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 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 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 1.80000000E+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 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
1.80000000E+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 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 1.30000000E+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 9.60000000E-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 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
9.60000000E-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 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 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
|
