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129 lines
7.9 KiB
129 lines
7.9 KiB
2 years ago
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%VERSION VERSION_STAMP = V0001.000 DATE = 06/06/22 20:34:34
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%FLAG TITLE
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%FORMAT(20a4)
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AMK
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%FLAG POINTERS
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%FORMAT(10I8)
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4 2 3 0 3 0 0 0 0 0
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7 1 0 0 0 1 1 0 2 0
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0 0 0 0 0 0 0 0 4 0
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0
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%FLAG ATOM_NAME
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%FORMAT(20a4)
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N H H1 H2
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%FLAG CHARGE
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%FORMAT(5E16.8)
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-7.21603080E+00 2.40534360E+00 2.40534360E+00 2.40534360E+00
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%FLAG ATOMIC_NUMBER
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%FORMAT(10I8)
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7 1 1 1
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%FLAG MASS
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%FORMAT(5E16.8)
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1.40100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00
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%FLAG ATOM_TYPE_INDEX
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%FORMAT(10I8)
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1 2 2 2
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%FLAG NUMBER_EXCLUDED_ATOMS
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%FORMAT(10I8)
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3 2 1 1
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%FLAG NONBONDED_PARM_INDEX
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%FORMAT(10I8)
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1 2 2 3
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%FLAG RESIDUE_LABEL
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%FORMAT(20a4)
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AMK
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%FLAG RESIDUE_POINTER
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%FORMAT(10I8)
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1
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%FLAG BOND_FORCE_CONSTANT
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%FORMAT(5E16.8)
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3.92400000E+02
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%FLAG BOND_EQUIL_VALUE
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%FORMAT(5E16.8)
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1.01900000E+00
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%FLAG ANGLE_FORCE_CONSTANT
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%FORMAT(5E16.8)
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4.14000000E+01
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%FLAG ANGLE_EQUIL_VALUE
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%FORMAT(5E16.8)
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1.85703112E+00
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%FLAG DIHEDRAL_FORCE_CONSTANT
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%FORMAT(5E16.8)
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%FLAG DIHEDRAL_PERIODICITY
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%FORMAT(5E16.8)
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%FLAG DIHEDRAL_PHASE
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%FORMAT(5E16.8)
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%FLAG SCEE_SCALE_FACTOR
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%FORMAT(5E16.8)
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%FLAG SCNB_SCALE_FACTOR
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%FORMAT(5E16.8)
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%FLAG SOLTY
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%FORMAT(5E16.8)
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0.00000000E+00 0.00000000E+00
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%FLAG LENNARD_JONES_ACOEF
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%FORMAT(5E16.8)
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9.44293233E+05 2.12601181E+03 1.39982777E-01
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%FLAG LENNARD_JONES_BCOEF
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%FORMAT(5E16.8)
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8.01323529E+02 2.09604198E+01 9.37598976E-02
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%FLAG BONDS_INC_HYDROGEN
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%FORMAT(10I8)
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0 3 1 0 6 1 0 9 1
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%FLAG BONDS_WITHOUT_HYDROGEN
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%FORMAT(10I8)
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%FLAG ANGLES_INC_HYDROGEN
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%FORMAT(10I8)
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3 0 6 1 3 0 9 1 6 0
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9 1
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%FLAG ANGLES_WITHOUT_HYDROGEN
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%FORMAT(10I8)
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%FLAG DIHEDRALS_INC_HYDROGEN
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%FORMAT(10I8)
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%FLAG DIHEDRALS_WITHOUT_HYDROGEN
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%FORMAT(10I8)
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%FLAG EXCLUDED_ATOMS_LIST
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%FORMAT(10I8)
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2 3 4 3 4 4 0
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%FLAG HBOND_ACOEF
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%FORMAT(5E16.8)
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%FLAG HBOND_BCOEF
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%FORMAT(5E16.8)
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%FLAG HBCUT
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%FORMAT(5E16.8)
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%FLAG AMBER_ATOM_TYPE
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%FORMAT(20a4)
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n3 hn hn hn
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%FLAG TREE_CHAIN_CLASSIFICATION
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%FORMAT(20a4)
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BLA BLA BLA BLA
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%FLAG JOIN_ARRAY
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%FORMAT(10I8)
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0 0 0 0
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%FLAG IROTAT
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%FORMAT(10I8)
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0 0 0 0
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%FLAG RADIUS_SET
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%FORMAT(1a80)
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modified Bondi radii (mbondi)
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%FLAG RADII
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%FORMAT(5E16.8)
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1.55000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00
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%FLAG SCREEN
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%FORMAT(5E16.8)
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7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
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%FLAG IPOL
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%FORMAT(1I8)
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0
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