%VERSION VERSION_STAMP = V0001.000 DATE = 02/19/18 11:51:47 %FLAG TITLE %FORMAT(20a4) UNL %FLAG POINTERS %FORMAT(10I8) 26 8 14 13 32 17 53 29 0 0 145 1 13 17 29 9 18 17 8 0 0 0 0 0 0 0 0 0 26 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C01 C02 C03 C04 C05 C06 C07 C08 C09 C10 N11 N12 H011H012H013H02 H031H032H04 H051 H052H06 H071H072H08 H10 %FLAG CHARGE %FORMAT(5E16.8) 2.91739023E+00 -4.50637479E+00 -1.62907362E+00 -1.58534010E+00 -1.51973982E+00 7.16500836E+00 2.91192354E+00 7.32900906E+00 -3.96517248E+00 4.07815074E+00 -1.21178295E+01 -1.32585455E+01 6.20159536E-01 6.20159536E-01 6.20159536E-01 2.60578890E+00 8.60092560E-01 8.60092560E-01 2.55112200E+00 9.69426360E-01 9.69426360E-01 4.02712830E-01 7.14314160E-01 7.14314160E-01 4.39157430E-01 1.23364971E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 6 6 6 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 %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 1.40100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 1 2 1 2 1 2 2 1 3 4 5 5 5 6 7 7 6 7 7 8 5 5 8 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 9 12 12 12 7 13 8 9 14 3 10 2 1 1 2 5 4 1 2 1 1 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 2 3 5 8 12 17 23 30 4 5 6 9 13 18 24 31 7 8 9 10 14 19 25 32 11 12 13 14 15 20 26 33 16 17 18 19 20 21 27 34 22 23 24 25 26 27 28 35 29 30 31 32 33 34 35 36 %FLAG RESIDUE_LABEL %FORMAT(20a4) UNL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 2.61190000E+02 3.75920000E+02 3.78570000E+02 3.95720000E+02 2.32520000E+02 3.75920000E+02 4.14240000E+02 3.90150000E+02 2.50320000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.46500000E+00 1.09700000E+00 1.39800000E+00 1.08600000E+00 1.53800000E+00 1.09700000E+00 1.33900000E+00 1.08900000E+00 1.51600000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.56970000E+01 6.87670000E+01 4.86800000E+01 8.68490000E+01 4.85610000E+01 6.48880000E+01 4.68160000E+01 8.33050000E+01 4.68680000E+01 6.55830000E+01 6.51830000E+01 7.03560000E+01 8.35460000E+01 4.74770000E+01 6.40660000E+01 6.11630000E+01 3.88020000E+01 3.89600000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.96087826E+00 2.09474507E+00 2.09230160E+00 2.14570870E+00 2.10033012E+00 1.94621748E+00 1.91637234E+00 1.93801443E+00 1.91218355E+00 2.10783504E+00 1.95599133E+00 2.04587583E+00 1.95756213E+00 1.91218355E+00 2.02510640E+00 1.91776860E+00 1.89298492E+00 1.87762601E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.80000000E-01 5.80000000E-01 2.25000000E-01 3.00000000E-01 3.62500000E+00 4.80000000E+00 1.55555556E-01 2.10000000E-01 2.45000000E-01 0.00000000E+00 1.10000000E-01 2.90000000E-01 1.30000000E-01 8.00000000E-02 1.00000000E-01 1.20000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+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 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 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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.02073671E+06 8.43969952E+05 6.96551276E+05 9.31115275E+05 7.69642101E+05 8.49322032E+05 8.59569453E+05 7.10207765E+05 7.84008042E+05 7.23647490E+05 6.97998263E+04 5.63013422E+04 6.34160397E+04 5.82112737E+04 3.39005767E+03 9.27554496E+04 7.52549148E+04 8.43518904E+04 7.75325560E+04 4.88692384E+03 6.90855956E+03 1.00235148E+05 8.12662403E+04 9.11435380E+04 8.37616145E+04 5.22955465E+03 7.41026906E+03 7.94617769E+03 7.75673747E+04 6.27751680E+04 7.05112106E+04 6.47735754E+04 3.94664935E+03 5.62610481E+03 6.02863188E+03 4.56536476E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.63431737E+02 5.90251928E+02 5.24668528E+02 6.12468585E+02 5.44830041E+02 5.65406768E+02 5.75038595E+02 5.11427129E+02 5.30834917E+02 4.98353106E+02 1.14981426E+02 1.01040256E+02 1.05935811E+02 9.91793374E+01 1.67944276E+01 1.24325688E+02 1.09570372E+02 1.14599119E+02 1.07361937E+02 1.89134207E+01 2.10929191E+01 1.37787728E+02 1.21392023E+02 1.27000718E+02 1.18970742E+02 2.08590256E+01 2.32899892E+01 2.57122925E+01 1.13692208E+02 1.00073628E+02 1.04776275E+02 9.81312253E+01 1.69967767E+01 1.90347353E+01 2.10068861E+01 1.71467049E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 36 2 0 39 2 0 42 2 3 45 4 6 48 6 6 51 6 9 54 4 12 57 6 12 60 6 15 63 8 18 66 2 18 69 2 21 72 8 27 75 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 33 1 3 9 3 3 15 3 6 12 5 6 18 5 9 24 3 12 27 5 15 30 7 18 33 1 21 24 3 21 30 7 24 27 9 27 33 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 9 54 3 3 15 63 5 6 12 57 7 6 12 60 7 6 18 66 9 6 18 69 9 9 3 45 3 12 6 48 7 12 6 51 7 12 27 75 9 15 3 45 3 18 6 48 7 18 6 51 7 24 9 54 3 24 21 72 5 24 27 75 14 27 12 57 7 27 12 60 7 30 15 63 15 30 21 72 15 33 0 36 16 33 0 39 16 33 0 42 16 33 18 66 16 33 18 69 16 33 27 75 16 36 0 39 17 36 0 42 17 39 0 42 17 48 6 51 18 57 12 60 18 66 18 69 17 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 33 18 1 0 33 27 1 3 9 24 2 3 15 30 4 6 12 27 6 6 18 33 8 9 3 15 2 9 24 21 2 9 24 27 10 12 6 18 6 12 27 24 11 12 27 33 8 15 30 21 12 18 33 27 1 21 24 27 10 24 21 30 4 24 27 33 13 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 33 18 66 3 0 33 18 69 3 0 33 27 75 3 6 12 27 75 7 9 3 15 63 5 9 24 21 72 5 9 24 27 75 10 12 6 18 66 7 12 6 18 69 7 15 3 9 54 5 15 30 21 72 6 18 6 12 57 14 18 6 12 60 14 36 0 33 18 3 39 0 33 18 3 42 0 33 18 3 18 33 27 75 3 21 24 9 54 5 21 24 27 75 10 21 30 15 63 6 24 9 3 45 5 24 27 12 57 7 24 27 12 60 7 27 12 6 48 14 27 12 6 51 14 27 24 9 54 5 27 24 21 72 5 36 0 33 27 3 39 0 33 27 3 42 0 33 27 3 27 33 18 66 3 27 33 18 69 3 30 15 3 45 5 33 18 6 48 15 33 18 6 51 15 33 27 12 57 15 33 27 12 60 15 45 3 9 54 5 45 3 15 63 5 48 6 12 57 16 48 6 12 60 16 48 6 18 66 7 48 6 18 69 7 51 6 12 57 16 51 6 12 60 16 51 6 18 66 7 51 6 18 69 7 57 12 27 75 7 60 12 27 75 7 9 15 -3 -45 17 3 24 -9 -54 17 3 63 -15 -30 17 24 72 -21 -30 17 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 33 18 6 1 0 33 -18 6 2 0 33 27 12 1 0 33 -27 12 2 0 33 27 24 4 3 9 24 21 5 3 9 24 27 5 3 15 -30 21 6 6 12 27 24 7 6 12 -27 33 8 6 18 -33 27 1 6 18 -33 27 2 9 3 15 30 5 9 24 -21 30 5 9 24 27 12 9 9 24 27 33 10 12 6 -18 33 8 12 27 24 21 9 12 27 -33 18 1 12 27 -33 18 2 15 3 9 24 5 15 30 -21 24 6 18 6 -12 27 11 18 6 -12 27 12 18 6 -12 27 13 18 33 27 24 4 21 24 27 33 10 27 24 21 30 5 9 21 -24 -27 17 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 3 5 7 9 10 12 13 14 15 23 24 26 4 6 8 9 10 11 16 19 22 5 7 9 10 12 17 18 20 21 23 24 26 5 6 8 9 10 11 12 16 19 22 25 26 7 8 9 10 12 17 18 20 21 23 24 26 8 9 11 16 19 22 25 9 10 12 13 14 15 17 18 20 21 23 24 26 9 10 11 12 19 22 25 26 10 11 12 16 19 20 21 25 26 11 12 13 14 15 17 18 19 20 21 23 24 25 26 16 22 25 13 14 15 17 18 20 21 23 24 26 14 15 15 0 19 22 18 20 21 23 24 20 21 23 24 0 21 26 26 0 24 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) c3 ca c3 ca c3 ca c3 ca ca c3 nb n3 h1 h1 h1 ha hc hc ha hc hc h4 h1 h1 h4 h1 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA 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 %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 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %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 1.55000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+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 7.90000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0