%VERSION VERSION_STAMP = V0001.000 DATE = 04/16/18 22:54:35 %FLAG TITLE %FORMAT(20a4) UNL %FLAG POINTERS %FORMAT(10I8) 26 7 14 13 32 17 53 29 0 0 145 1 13 17 29 9 18 12 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) 2.89916793E+00 -4.56104169E+00 -1.70196282E+00 -1.73111850E+00 -1.53796212E+00 7.12856376E+00 2.94836814E+00 7.67523276E+00 -3.45494808E+00 4.07815074E+00 -1.22089410E+01 -1.32949901E+01 6.08023484E-01 6.08023484E-01 6.08023484E-01 2.56934430E+00 8.87426010E-01 8.87426010E-01 2.44178820E+00 9.78537510E-01 9.78537510E-01 3.66268230E-01 7.78092210E-01 7.78092210E-01 6.39602730E-01 6.68758410E-01 %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 3 4 4 4 5 6 6 5 6 6 7 4 4 7 4 %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 2 3 5 8 12 17 23 4 5 6 9 13 18 24 7 8 9 10 14 19 25 11 12 13 14 15 20 26 16 17 18 19 20 21 27 22 23 24 25 26 27 28 %FLAG RESIDUE_LABEL %FORMAT(20a4) UNL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.25900000E+02 3.30600000E+02 4.61100000E+02 3.45800000E+02 3.00900000E+02 3.30600000E+02 4.88000000E+02 3.41500000E+02 3.21000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.46470000E+00 1.09690000E+00 1.39840000E+00 1.08600000E+00 1.53750000E+00 1.09690000E+00 1.33900000E+00 1.08900000E+00 1.51560000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.38200000E+01 6.66200000E+01 4.81800000E+01 6.88300000E+01 4.80600000E+01 6.28600000E+01 4.63400000E+01 6.60200000E+01 4.63900000E+01 6.35300000E+01 6.31500000E+01 6.83500000E+01 6.62200000E+01 4.69900000E+01 5.18800000E+01 4.95300000E+01 3.92400000E+01 3.94000000E+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) 4.80000000E-01 3.00000000E-01 3.62500000E+00 4.80000000E+00 1.55555556E-01 0.00000000E+00 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+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 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+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 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 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) 1.04308023E+06 9.24822270E+05 8.19971662E+05 9.95480466E+05 8.82619071E+05 9.44293233E+05 6.78771368E+04 6.01816484E+04 6.20665997E+04 3.25969625E+03 8.59947003E+04 7.62451550E+04 7.91627154E+04 4.33325458E+03 5.71629601E+03 9.71708117E+04 8.61541883E+04 8.96776989E+04 4.98586848E+03 6.55825601E+03 7.51607703E+03 7.18621074E+04 6.37148278E+04 6.58473870E+04 3.50301067E+03 4.64559155E+03 5.34045360E+03 3.76169105E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.99015525E+02 5.31102864E+02 7.36907417E+02 6.53361429E+02 8.01323529E+02 1.06076943E+02 9.40505980E+01 1.13252061E+02 1.43076527E+01 1.18043746E+02 1.04660679E+02 1.26451907E+02 1.63092814E+01 1.85196588E+01 1.26919150E+02 1.12529845E+02 1.36131731E+02 1.76949863E+01 2.00642027E+01 2.17257828E+01 1.07908863E+02 9.56748258E+01 1.15327881E+02 1.46638650E+01 1.66953734E+01 1.81057616E+01 1.50233639E+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 2 0 33 18 69 2 0 33 27 75 2 6 12 27 75 5 9 3 15 63 3 9 24 21 72 3 9 24 27 75 6 12 6 18 66 5 12 6 18 69 5 15 3 9 54 3 15 30 21 72 4 18 6 12 57 10 18 6 12 60 10 36 0 33 18 2 39 0 33 18 2 42 0 33 18 2 18 33 27 75 2 21 24 9 54 3 21 24 27 75 6 21 30 15 63 4 24 9 3 45 3 24 27 12 57 5 24 27 12 60 5 27 12 6 48 10 27 12 6 51 10 27 24 9 54 3 27 24 21 72 3 36 0 33 27 2 39 0 33 27 2 42 0 33 27 2 27 33 18 66 2 27 33 18 69 2 30 15 3 45 3 33 18 6 48 5 33 18 6 51 5 33 27 12 57 5 33 27 12 60 5 45 3 9 54 3 45 3 15 63 3 48 6 12 57 11 48 6 12 60 11 48 6 18 66 5 48 6 18 69 5 51 6 12 57 11 51 6 12 60 11 51 6 18 66 5 51 6 18 69 5 57 12 27 75 5 60 12 27 75 5 9 15 -3 -45 12 3 24 -9 -54 12 3 63 -15 -30 12 24 72 -21 -30 12 %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 2 3 9 24 21 3 3 9 24 27 3 3 15 -30 21 4 6 12 27 24 5 6 12 -27 33 5 6 18 -33 27 1 6 18 -33 27 2 9 3 15 30 3 9 24 -21 30 3 9 24 27 12 6 9 24 27 33 6 12 6 -18 33 5 12 27 24 21 6 12 27 -33 18 1 12 27 -33 18 2 15 3 9 24 3 15 30 -21 24 4 18 6 -12 27 7 18 6 -12 27 8 18 6 -12 27 9 18 33 27 24 2 21 24 27 33 6 27 24 21 30 3 9 21 -24 -27 12 %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