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|
%VERSION VERSION_STAMP = V0001.000 DATE = 08/24/13 15:47:25
%FLAG TITLE
%FORMAT(20a4)
%FLAG POINTERS
%FORMAT(10I8)
11 12 0 0 0 0 0 0 0 0
11 11 0 0 0 26 54 24 20 0
0 0 0 0 0 0 0 0 1 0
0
%FLAG ATOM_NAME
%FORMAT(20a4)
CA CA CA CA CA CA CA CA CA CA CA
%FLAG CHARGE
%FORMAT(5E16.8)
-5.01113250E-01 -7.08847470E-01 -5.01113250E-01 7.23425310E-01 2.60578890E-01
-4.59201960E-01 -4.37335200E+00 -5.01113250E-01 -7.08847470E-01 -5.01113250E-01
-4.37335200E+00
%FLAG ATOMIC_NUMBER
%FORMAT(10I8)
6 6 6 6 6 6 6 6 6 6
6
%FLAG MASS
%FORMAT(5E16.8)
1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01
1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01
1.20100000E+01
%FLAG ATOM_TYPE_INDEX
%FORMAT(10I8)
3 3 3 3 3 3 3 3 3 3
3
%FLAG NUMBER_EXCLUDED_ATOMS
%FORMAT(10I8)
1 1 1 1 1 1 1 1 1 1
1
%FLAG NONBONDED_PARM_INDEX
%FORMAT(10I8)
1 2 4 7 11 16 22 29 37 46
56 67 2 3 5 8 12 17 23 30
38 47 57 68 4 5 6 9 13 18
24 31 39 48 58 69 7 8 9 10
14 19 25 32 40 49 59 70 11 12
13 14 15 20 26 33 41 50 60 71
16 17 18 19 20 21 27 34 42 51
61 72 22 23 24 25 26 27 28 35
43 52 62 73 29 30 31 32 33 34
35 36 44 53 63 74 37 38 39 40
41 42 43 44 45 54 64 75 46 47
48 49 50 51 52 53 54 55 65 76
56 57 58 59 60 61 62 63 64 65
66 77 67 68 69 70 71 72 73 74
75 76 77 78
%FLAG RESIDUE_LABEL
%FORMAT(20a4)
TRP THR TRP GLU ASN GLY LYS TRP THR TRP LYS
%FLAG RESIDUE_POINTER
%FORMAT(10I8)
1 2 3 4 5 6 7 8 9 10
11
%FLAG BOND_FORCE_CONSTANT
%FORMAT(5E16.8)
5.70000000E+02 4.90000000E+02 5.53000000E+02 3.40000000E+02 3.20000000E+02
3.40000000E+02 3.10000000E+02 3.17000000E+02 4.34000000E+02 3.67000000E+02
3.67000000E+02 4.69000000E+02 4.69000000E+02 4.69000000E+02 4.47000000E+02
4.34000000E+02 4.28000000E+02 3.67000000E+02 4.27000000E+02 5.46000000E+02
3.88000000E+02 3.40000000E+02 3.17000000E+02 4.34000000E+02 3.37000000E+02
6.56000000E+02
%FLAG BOND_EQUIL_VALUE
%FORMAT(5E16.8)
1.22900000E+00 1.33500000E+00 9.60000000E-01 1.09000000E+00 1.41000000E+00
1.09000000E+00 1.52600000E+00 1.52200000E+00 1.01000000E+00 1.47100000E+00
1.08000000E+00 1.40400000E+00 1.40000000E+00 1.40000000E+00 1.41900000E+00
1.01000000E+00 1.38000000E+00 1.08000000E+00 1.38100000E+00 1.35200000E+00
1.45900000E+00 1.09000000E+00 1.49500000E+00 1.01000000E+00 1.44900000E+00
1.25000000E+00
%FLAG ANGLE_FORCE_CONSTANT
%FORMAT(5E16.8)
8.00000000E+01 3.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01
6.30000000E+01 5.50000000E+01 5.00000000E+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 3.50000000E+01 3.50000000E+01
6.30000000E+01 6.30000000E+01 6.30000000E+01 3.50000000E+01 6.30000000E+01
6.30000000E+01 3.00000000E+01 7.00000000E+01 7.00000000E+01 3.50000000E+01
6.30000000E+01 3.00000000E+01 7.00000000E+01 3.50000000E+01 7.00000000E+01
6.30000000E+01 6.30000000E+01 5.00000000E+01 3.50000000E+01 7.00000000E+01
7.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01 3.00000000E+01
5.00000000E+01 8.00000000E+01 6.30000000E+01 4.00000000E+01 8.00000000E+01
5.00000000E+01 7.00000000E+01 3.50000000E+01 3.50000000E+01
%FLAG ANGLE_EQUIL_VALUE
%FORMAT(5E16.8)
2.14501057E+00 2.09439600E+00 2.12755727E+00 1.91113635E+00 1.91113635E+00
1.93906163E+00 1.89368305E+00 1.91113635E+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
2.09439600E+00 2.09439600E+00 2.14151991E+00 2.09439600E+00 2.09439600E+00
2.02807346E+00 2.14850123E+00 2.31779824E+00 1.82212452E+00 2.09439600E+00
1.85703112E+00 2.09439600E+00 1.94778828E+00 2.09439600E+00 1.89717371E+00
1.89891904E+00 2.35445017E+00 1.91113635E+00 1.91113635E+00 2.18166250E+00
2.24449438E+00 1.91113635E+00 1.91113635E+00 2.01760148E+00 2.06018753E+00
1.91113635E+00 1.91462701E+00 1.92160833E+00 1.91113635E+00 2.19911580E+00
1.91113635E+00 2.04203610E+00 2.09439600E+00 1.91113635E+00
%FLAG DIHEDRAL_FORCE_CONSTANT
%FORMAT(5E16.8)
2.00000000E+00 2.50000000E+00 0.00000000E+00 5.30000000E-01 1.50000000E-01
5.00000000E-01 2.00000000E-01 1.55555556E-01 1.66666667E-01 7.00000000E-02
1.00000000E-01 3.62500000E+00 3.00000000E+00 3.50000000E+00 1.52500000E+00
6.52500000E+00 1.50000000E+00 1.67500000E+00 7.50000000E-01 1.35000000E+00
4.00000000E-01 1.05000000E+01 1.10000000E+00 1.00000000E+00
%FLAG DIHEDRAL_PERIODICITY
%FORMAT(5E16.8)
1.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00
4.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00
4.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00
4.00000000E+00 2.00000000E+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 3.14159400E+00
3.14159400E+00 3.14159400E+00 0.00000000E+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 3.14159400E+00 3.14159400E+00 3.14159400E+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 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 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 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 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 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 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
6.20665997E+04 5.94667300E+01 6.78771368E+04 8.79040886E+02 3.25969625E+03
7.44975864E+05 1.40467023E+03 7.91544157E+05 1.45985502E+04 4.66922514E+04
5.81803229E+05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 8.82619071E+05 2.27577561E+03
9.24822270E+05 2.01619733E+04 6.01816484E+04 7.01803794E+05 0.00000000E+00
8.19971662E+05 6.06829342E+05 1.02595236E+03 6.47841731E+05 1.12780457E+04
3.69471530E+04 4.71003287E+05 0.00000000E+00 5.74393458E+05 3.79876399E+05
8.96776989E+04 1.07193646E+02 9.71708117E+04 1.41077189E+03 4.98586848E+03
6.82786631E+04 0.00000000E+00 8.61541883E+04 5.44261042E+04 7.51607703E+03
6.58473870E+04 6.63368273E+01 7.18621074E+04 9.55000044E+02 3.50301067E+03
4.96707306E+04 0.00000000E+00 6.37148278E+04 3.93690817E+04 5.34045360E+03
3.76169105E+03 7.91627154E+04 8.90987508E+01 8.59947003E+04 1.21014911E+03
4.33325458E+03 6.00750218E+04 0.00000000E+00 7.62451550E+04 4.77908183E+04
6.55825601E+03 4.64559155E+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
1.13252061E+02 1.93248820E+00 1.06076943E+02 7.42992380E+00 1.43076527E+01
7.50714425E+02 1.79702257E+01 6.93079947E+02 5.79323581E+01 1.03606917E+02
6.99746810E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 6.53361429E+02 1.82891803E+01
5.99015525E+02 5.44372326E+01 9.40505980E+01 6.14502845E+02 0.00000000E+00
5.31102864E+02 6.77220874E+02 1.53505284E+01 6.26720080E+02 5.08951803E+01
9.21192136E+01 6.29300710E+02 0.00000000E+00 5.55666448E+02 5.64885984E+02
1.36131731E+02 2.59456373E+00 1.26919150E+02 9.41257003E+00 1.76949863E+01
1.25287818E+02 0.00000000E+00 1.12529845E+02 1.11805549E+02 2.17257828E+01
1.15327881E+02 2.01792524E+00 1.07908863E+02 7.65648470E+00 1.46638650E+01
1.05648788E+02 0.00000000E+00 9.56748258E+01 9.40124296E+01 1.81057616E+01
1.50233639E+01 1.26451907E+02 2.33864085E+00 1.18043746E+02 8.61880722E+00
1.63092814E+01 1.16187983E+02 0.00000000E+00 1.04660679E+02 1.03580945E+02
2.00642027E+01 1.66953734E+01 1.85196588E+01
%FLAG BONDS_INC_HYDROGEN
%FORMAT(10I8)
%FLAG BONDS_WITHOUT_HYDROGEN
%FORMAT(10I8)
%FLAG ANGLES_INC_HYDROGEN
%FORMAT(10I8)
%FLAG ANGLES_WITHOUT_HYDROGEN
%FORMAT(10I8)
%FLAG DIHEDRALS_INC_HYDROGEN
%FORMAT(10I8)
%FLAG DIHEDRALS_WITHOUT_HYDROGEN
%FORMAT(10I8)
%FLAG EXCLUDED_ATOMS_LIST
%FORMAT(10I8)
0 0 0 0 0 0 0 0 0 0
0
%FLAG HBOND_ACOEF
%FORMAT(5E16.8)
%FLAG HBOND_BCOEF
%FORMAT(5E16.8)
%FLAG HBCUT
%FORMAT(5E16.8)
%FLAG AMBER_ATOM_TYPE
%FORMAT(20a4)
CT CT CT CT CT CT CT CT CT CT CT
%FLAG TREE_CHAIN_CLASSIFICATION
%FORMAT(20a4)
M M M M M M M M M M M
%FLAG JOIN_ARRAY
%FORMAT(10I8)
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
%FLAG RADII
%FORMAT(5E16.8)
1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00
1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00
1.70000000E+00
%FLAG SCREEN
%FORMAT(5E16.8)
7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01
7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01
7.20000000E-01
|
