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145 lines
9.9 KiB
145 lines
9.9 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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URA
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%FLAG POINTERS
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%FORMAT(10I8)
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8 4 4 3 6 3 10 1 0 0
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26 1 3 3 1 3 4 2 4 0
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0 0 0 0 0 0 0 0 8 0
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0
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%FLAG ATOM_NAME
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%FORMAT(20a4)
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C O N N1 H H1 H2 H3
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%FLAG CHARGE
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%FORMAT(5E16.8)
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6.43247190E+00 -7.28892000E+00 -7.32536460E+00 -7.32536460E+00 3.87223875E+00
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3.87223875E+00 3.87223875E+00 3.87223875E+00
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%FLAG ATOMIC_NUMBER
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%FORMAT(10I8)
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6 8 7 7 1 1 1 1
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%FLAG MASS
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%FORMAT(5E16.8)
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1.20100000E+01 1.60000000E+01 1.40100000E+01 1.40100000E+01 1.00800000E+00
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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 3 3 4 4 4 4
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%FLAG NUMBER_EXCLUDED_ATOMS
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%FORMAT(10I8)
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7 6 5 4 1 1 1 1
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%FLAG NONBONDED_PARM_INDEX
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%FORMAT(10I8)
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1 2 4 7 2 3 5 8 4 5
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6 9 7 8 9 10
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%FLAG RESIDUE_LABEL
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%FORMAT(20a4)
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URA
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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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6.22900000E+02 4.00100000E+02 4.03200000E+02
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%FLAG BOND_EQUIL_VALUE
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%FORMAT(5E16.8)
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1.22470000E+00 1.39940000E+00 1.01290000E+00
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%FLAG ANGLE_FORCE_CONSTANT
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%FORMAT(5E16.8)
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4.76000000E+01 7.50990000E+01 7.19000000E+01 3.96000000E+01
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%FLAG ANGLE_EQUIL_VALUE
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%FORMAT(5E16.8)
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2.05774407E+00 2.05006462E+00 1.97623716E+00 2.05861674E+00
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%FLAG DIHEDRAL_FORCE_CONSTANT
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%FORMAT(5E16.8)
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6.50000000E-01 1.10000000E+00
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%FLAG DIHEDRAL_PERIODICITY
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%FORMAT(5E16.8)
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2.00000000E+00 2.00000000E+00
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%FLAG DIHEDRAL_PHASE
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%FORMAT(5E16.8)
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3.14159400E+00 3.14159400E+00
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%FLAG SCEE_SCALE_FACTOR
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%FORMAT(5E16.8)
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1.20000000E+00 0.00000000E+00
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%FLAG SCNB_SCALE_FACTOR
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%FORMAT(5E16.8)
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2.00000000E+00 0.00000000E+00
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%FLAG SOLTY
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%FORMAT(5E16.8)
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0.00000000E+00 0.00000000E+00 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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8.19971662E+05 5.74393458E+05 3.79876399E+05 8.82619071E+05 6.06829342E+05
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9.44293233E+05 2.27577561E+03 1.02595236E+03 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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5.31102864E+02 5.55666448E+02 5.64885984E+02 6.53361429E+02 6.77220874E+02
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8.01323529E+02 1.82891803E+01 1.53505284E+01 2.09604198E+01 9.37598976E-02
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%FLAG BONDS_INC_HYDROGEN
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%FORMAT(10I8)
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6 12 3 6 15 3 9 18 3 9
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21 3
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%FLAG BONDS_WITHOUT_HYDROGEN
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%FORMAT(10I8)
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0 3 1 0 6 2 0 9 2
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%FLAG ANGLES_INC_HYDROGEN
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%FORMAT(10I8)
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0 6 12 1 0 6 15 1 0 9
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18 1 0 9 21 1 12 6 15 4
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18 9 21 4
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%FLAG ANGLES_WITHOUT_HYDROGEN
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%FORMAT(10I8)
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3 0 6 2 3 0 9 2 6 0
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9 3
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%FLAG DIHEDRALS_INC_HYDROGEN
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%FORMAT(10I8)
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3 0 6 12 1 3 0 6 15 1
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3 0 9 18 1 3 0 9 21 1
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6 0 9 18 1 6 0 9 21 1
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9 0 6 12 1 9 0 6 15 1
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0 12 -6 -15 2 0 18 -9 -21 2
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%FLAG DIHEDRALS_WITHOUT_HYDROGEN
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%FORMAT(10I8)
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3 0 -9 -6 2
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%FLAG EXCLUDED_ATOMS_LIST
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%FORMAT(10I8)
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2 3 4 5 6 7 8 3 4 5
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6 7 8 4 5 6 7 8 5 6
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7 8 6 0 8 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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c2 o n n hn 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 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 0 0 0 0
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%FLAG IROTAT
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%FORMAT(10I8)
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0 0 0 0 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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1.70000000E+00 1.50000000E+00 1.55000000E+00 1.55000000E+00 1.30000000E+00
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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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7.20000000E-01 8.50000000E-01 7.90000000E-01 7.90000000E-01 8.50000000E-01
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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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