%VERSION VERSION_STAMP = V0001.000 DATE = 07/28/17 19:51:28 %FLAG TITLE %FORMAT(20a4) UNL %FLAG POINTERS %FORMAT(10I8) 79 12 39 42 82 63 180 142 0 0 456 1 42 63 142 16 30 23 15 0 0 0 0 0 0 0 0 0 79 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C01 C02 C03 C04 C05 C06 C07 C08 C09 C10 C11 C12 C13 C14 C15 C16 C17 C18 C19 C20 C21 N22 N23 N24 N25 N26 N27 N28 O29 O30 O31 O32 O33 O34 O35 O36 O37 O38 O39 O40 H011H012H013H021H022H023H031H032H04 H05 H06 H07 H08 H09 H10 H11 H12 H13 H14 H15 H16 H17 H18 H221H222H231H232H241H242H251H252H26 H29 H31 H32 H33 H34 H35 H36 %FLAG CHARGE %FORMAT(5E16.8) -1.64182923E+00 2.73516723E+00 1.90240812E+00 1.03302219E+01 2.68050033E+00 1.42316163E+00 1.74022965E+00 2.28689865E+00 2.15934255E+00 1.89694143E+00 2.73516723E+00 2.37072123E+00 2.09738673E+00 2.02449753E+00 1.66005153E+00 1.38671703E+00 5.51953467E+00 5.68353537E+00 1.37778810E+01 1.38507702E+01 -4.40979660E-01 -1.64693147E+01 -1.64693147E+01 -1.63053140E+01 -1.63053140E+01 -1.51281535E+01 -1.29724554E+01 -1.31729007E+01 -1.12759592E+01 -9.71430813E+00 -1.08021794E+01 -1.09661801E+01 -1.09479578E+01 -1.08386240E+01 -1.08750686E+01 -1.08386240E+01 -7.71896628E+00 -7.99230078E+00 -8.19274608E+00 -7.20874188E+00 1.04535868E+00 1.04535868E+00 1.04535868E+00 6.74826436E-01 6.74826436E-01 6.74826436E-01 1.06053786E+00 1.06053786E+00 5.68535760E-01 1.37942811E+00 1.74387411E+00 1.17898281E+00 9.78537510E-01 1.10609361E+00 1.68920721E+00 1.32476121E+00 1.70742951E+00 1.87143021E+00 1.63454031E+00 1.01498211E+00 2.18120931E+00 1.41587271E+00 2.10832011E+00 7.20327519E+00 7.20327519E+00 7.20327519E+00 7.20327519E+00 7.21694192E+00 7.21694192E+00 7.21694192E+00 7.21694192E+00 7.01194104E+00 7.74447750E+00 7.78092210E+00 7.52580990E+00 7.45292070E+00 7.63514370E+00 7.98136740E+00 8.07247890E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.20100000E+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 1.40100000E+01 1.40100000E+01 1.40100000E+01 1.40100000E+01 1.40100000E+01 1.40100000E+01 1.40100000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+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 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 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 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 3 3 3 3 3 3 3 4 5 4 4 4 4 4 4 6 6 6 6 7 7 7 8 8 8 8 8 9 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 11 9 12 12 16 17 20 19 18 15 16 15 14 14 16 15 12 9 8 8 13 6 5 6 5 10 9 9 5 2 6 4 5 4 5 6 8 7 6 4 3 2 1 3 2 1 3 2 1 1 1 2 2 3 2 1 2 1 2 1 1 1 1 1 1 1 1 1 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) UNL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.00900000E+02 3.30600000E+02 3.25900000E+02 3.30600000E+02 3.16700000E+02 3.13000000E+02 6.37700000E+02 3.10700000E+02 3.08600000E+02 3.24500000E+02 3.31700000E+02 4.16200000E+02 5.94100000E+02 4.04600000E+02 3.92400000E+02 3.71400000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53750000E+00 1.09690000E+00 1.46470000E+00 1.09690000E+00 1.42330000E+00 1.52410000E+00 1.21830000E+00 1.11210000E+00 1.43160000E+00 1.46610000E+00 1.09610000E+00 1.38720000E+00 1.28170000E+00 1.01210000E+00 1.01900000E+00 9.73000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.28600000E+01 6.80000000E+01 4.63900000E+01 6.38200000E+01 4.74200000E+01 4.73800000E+01 6.32700000E+01 6.82600000E+01 4.63400000E+01 6.74700000E+01 6.27000000E+01 6.65600000E+01 4.62500000E+01 6.66700000E+01 6.60200000E+01 4.85900000E+01 6.74000000E+01 4.56400000E+01 7.27000000E+01 7.17900000E+01 4.95300000E+01 4.95000000E+01 5.09300000E+01 5.42200000E+01 5.08000000E+01 7.27400000E+01 5.08500000E+01 3.94000000E+01 3.92400000E+01 4.00700000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.94621748E+00 1.88443280E+00 1.91218355E+00 1.96087826E+00 1.90747116E+00 1.87204096E+00 1.93801443E+00 1.89874451E+00 1.91637234E+00 1.92317913E+00 1.96314718E+00 2.01236549E+00 1.92370273E+00 1.89891904E+00 1.93801443E+00 2.00870030E+00 2.15024656E+00 2.00084631E+00 1.96908131E+00 2.16892159E+00 1.91776860E+00 1.91654687E+00 1.92440086E+00 2.10661331E+00 1.91602327E+00 1.89001786E+00 1.91253261E+00 1.87762601E+00 1.89298492E+00 2.00922390E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.00000000E-01 3.83000000E-01 4.80000000E-01 3.00000000E-01 1.66666667E-01 0.00000000E+00 2.50000000E-01 1.60000000E-01 1.35000000E+00 8.50000000E-01 1.00000000E-01 3.83333333E-01 4.15000000E+00 0.00000000E+00 6.75000000E-01 1.17500000E+00 1.44000000E-01 1.05000000E+01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+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 3.14159400E+00 0.00000000E+00 0.00000000E+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 0.00000000E+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 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+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 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 7.91544157E+05 7.01803794E+05 7.44975864E+05 5.81803229E+05 6.47841731E+05 5.74393458E+05 6.06829342E+05 4.71003287E+05 3.79876399E+05 6.28541240E+05 5.57281136E+05 5.89818288E+05 4.58874091E+05 3.70622491E+05 3.61397723E+05 9.71708117E+04 8.61541883E+04 8.96776989E+04 6.82786631E+04 5.44261042E+04 5.33379252E+04 7.51607703E+03 6.78771368E+04 6.01816484E+04 6.20665997E+04 4.66922514E+04 3.69471530E+04 3.63097246E+04 4.98586848E+03 3.25969625E+03 7.18621074E+04 6.37148278E+04 6.58473870E+04 4.96707306E+04 3.93690817E+04 3.86654993E+04 5.34045360E+03 3.50301067E+03 3.76169105E+03 4.68930885E+04 4.15766412E+04 4.24594555E+04 3.15360051E+04 2.47595516E+04 2.44050579E+04 3.25969625E+03 2.09814978E+03 2.26273716E+03 1.32801250E+03 2.56678134E+03 2.27577561E+03 2.12601181E+03 1.40467023E+03 1.02595236E+03 1.03954408E+03 1.07193646E+02 5.94667300E+01 6.63368273E+01 3.20009193E+01 1.39982777E-01 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_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.99015525E+02 5.31102864E+02 7.36907417E+02 6.53361429E+02 8.01323529E+02 6.93079947E+02 6.14502845E+02 7.50714425E+02 6.99746810E+02 6.26720080E+02 5.55666448E+02 6.77220874E+02 6.29300710E+02 5.64885984E+02 5.85549272E+02 5.19163331E+02 6.33305958E+02 5.89183300E+02 5.29252520E+02 4.95732238E+02 1.26919150E+02 1.12529845E+02 1.36131731E+02 1.25287818E+02 1.11805549E+02 1.04986921E+02 2.17257828E+01 1.06076943E+02 9.40505980E+01 1.13252061E+02 1.03606917E+02 9.21192136E+01 8.66220817E+01 1.76949863E+01 1.43076527E+01 1.07908863E+02 9.56748258E+01 1.15327881E+02 1.05648788E+02 9.40124296E+01 8.83744760E+01 1.81057616E+01 1.46638650E+01 1.50233639E+01 8.81685417E+01 7.81725398E+01 9.36708259E+01 8.51470647E+01 7.54103785E+01 7.10161395E+01 1.43076527E+01 1.14788417E+01 1.17854122E+01 9.13231543E+00 2.06278363E+01 1.82891803E+01 2.09604198E+01 1.79702257E+01 1.53505284E+01 1.46567808E+01 2.59456373E+00 1.93248820E+00 2.01792524E+00 1.41762397E+00 9.37598976E-02 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 BONDS_INC_HYDROGEN %FORMAT(10I8) 0 120 2 0 123 2 0 126 2 3 129 4 3 132 4 3 135 4 6 138 4 6 141 4 9 144 8 12 147 4 15 150 4 18 153 4 21 156 4 24 159 4 27 162 4 30 165 4 33 168 4 36 171 4 39 174 4 42 177 4 45 180 4 48 183 11 51 186 11 63 189 14 63 192 14 66 195 14 66 198 14 69 201 14 69 204 14 72 207 14 72 210 14 75 213 15 84 216 16 90 219 16 93 222 16 96 225 16 99 228 16 102 231 16 105 234 16 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 1 3 75 3 6 15 1 6 84 5 9 60 6 9 87 7 12 60 1 12 108 9 15 27 1 15 111 9 18 30 1 18 33 1 18 78 10 21 30 1 21 42 1 21 81 10 24 36 1 24 48 1 24 75 3 27 36 1 27 90 5 30 93 5 33 39 1 33 96 5 36 99 5 39 42 1 39 102 5 42 114 9 45 51 1 45 60 1 45 117 9 48 111 9 48 117 9 51 108 9 51 114 9 54 63 12 54 66 12 54 78 13 57 69 12 57 72 12 57 81 13 60 105 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 12 147 3 3 75 213 5 6 15 150 3 6 84 216 6 12 0 120 9 12 0 123 9 12 0 126 9 15 6 138 3 15 6 141 3 15 27 162 3 18 30 165 3 18 33 168 3 21 30 165 3 21 42 177 3 24 36 171 3 24 48 183 13 24 75 213 5 27 15 150 3 27 36 171 3 27 90 219 6 30 18 153 3 30 21 156 3 30 93 222 6 33 18 153 3 33 39 174 3 33 96 225 6 36 24 159 3 36 27 162 3 36 99 228 6 39 33 168 3 39 42 177 3 39 102 231 6 42 21 156 3 42 39 174 3 45 51 186 13 48 24 159 3 51 45 180 3 54 63 189 16 54 63 192 16 54 66 195 16 54 66 198 16 57 69 201 16 57 69 204 16 57 72 207 16 57 72 210 16 60 9 144 18 60 12 147 3 60 45 180 3 60 105 234 6 75 3 129 21 75 3 132 21 75 3 135 21 75 24 159 21 78 18 153 22 81 21 156 22 84 6 138 23 84 6 141 23 87 9 144 24 90 27 162 23 93 30 165 23 96 33 168 23 99 36 171 23 102 39 174 23 108 12 147 25 108 51 186 27 111 15 150 25 111 48 183 27 114 42 177 25 114 51 186 27 117 45 180 25 117 48 183 27 120 0 123 28 120 0 126 28 123 0 126 28 129 3 132 29 129 3 135 29 132 3 135 29 138 6 141 29 189 63 192 30 195 66 198 30 201 69 204 30 207 72 210 30 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 60 1 0 12 108 2 3 75 24 4 6 15 27 1 6 15 111 2 9 60 12 7 9 60 45 7 9 60 105 8 12 60 45 1 12 60 105 10 12 108 51 11 15 6 84 10 15 27 36 1 15 27 90 10 15 111 48 11 18 30 21 1 18 30 93 10 18 33 39 1 18 33 96 10 18 78 54 12 21 30 93 10 21 42 39 1 21 42 114 2 21 81 57 12 24 36 27 1 24 36 99 10 24 48 111 2 24 48 117 2 27 15 111 2 27 36 99 10 30 18 33 1 30 18 78 14 30 21 42 1 30 21 81 14 33 18 78 14 33 39 42 1 33 39 102 10 36 24 48 1 36 24 75 15 36 27 90 10 39 33 96 10 39 42 114 2 42 21 81 14 42 39 102 10 42 114 51 11 45 51 108 2 45 51 114 2 45 60 105 10 45 117 48 11 48 24 75 15 51 45 60 1 51 45 117 2 60 9 87 17 60 12 108 2 60 45 117 2 63 54 66 19 63 54 78 20 66 54 78 20 69 57 72 19 69 57 81 20 72 57 81 20 108 51 114 26 111 48 117 26 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 75 24 159 8 6 15 27 162 1 9 60 12 147 1 9 60 45 180 1 9 60 105 234 9 12 60 9 144 10 12 60 45 180 1 12 60 105 234 11 12 60 -105 234 12 12 108 51 186 16 15 6 84 216 11 15 6 -84 216 12 15 27 36 171 1 15 27 90 219 11 15 27 -90 219 12 15 111 48 183 16 18 30 21 156 1 18 30 93 222 11 18 30 -93 222 12 18 33 39 174 1 18 33 96 225 11 18 33 -96 225 12 21 30 18 153 1 21 30 93 222 11 21 30 -93 222 12 21 42 39 174 1 24 36 27 162 1 24 36 99 228 11 24 36 -99 228 12 24 75 3 129 8 24 75 3 132 8 24 75 3 135 8 27 15 6 138 1 27 15 6 141 1 27 36 24 159 1 27 36 99 228 11 27 36 -99 228 12 30 18 33 168 1 30 21 42 177 1 33 18 30 165 1 33 39 42 177 1 33 39 102 231 11 33 39 -102 231 12 36 24 48 183 1 36 24 75 213 8 36 27 15 150 1 36 27 90 219 11 36 27 -90 219 12 39 33 18 153 1 39 33 96 225 11 39 33 -96 225 12 39 42 21 156 1 42 21 30 165 1 42 39 33 168 1 42 39 102 231 11 42 39 -102 231 12 42 114 51 186 16 45 60 9 144 10 45 60 12 147 1 45 60 105 234 11 45 60 -105 234 12 45 117 48 183 16 48 24 36 171 1 48 24 75 213 8 48 111 15 150 16 48 117 45 180 16 51 108 12 147 16 51 114 42 177 16 54 78 18 153 18 57 81 21 156 18 120 0 12 60 12 123 0 12 60 12 126 0 12 60 12 60 45 51 186 1 63 54 66 195 19 63 54 66 198 19 66 54 63 189 19 66 54 63 192 19 69 57 72 207 19 69 57 72 210 19 72 57 69 201 19 72 57 69 204 19 75 24 36 171 1 75 24 48 183 1 78 18 30 165 1 78 18 33 168 1 78 54 63 189 19 78 54 63 192 19 78 54 66 195 19 78 54 66 198 19 81 21 30 165 1 81 21 42 177 1 81 57 69 201 19 81 57 69 204 19 81 57 72 207 19 81 57 72 210 19 84 6 15 150 11 84 6 -15 150 18 90 27 15 150 11 90 27 -15 150 18 90 27 36 171 11 90 27 -36 171 18 93 30 18 153 11 93 30 -18 153 18 93 30 21 156 11 93 30 -21 156 18 96 33 18 153 11 96 33 -18 153 18 96 33 39 174 11 96 33 -39 174 18 99 36 24 159 11 99 36 -24 159 18 99 36 27 162 11 99 36 -27 162 18 102 39 33 168 11 102 39 -33 168 18 102 39 42 177 11 102 39 -42 177 18 105 60 9 144 10 105 60 12 147 11 105 60 -12 147 18 105 60 45 180 11 105 60 -45 180 18 120 0 12 108 11 120 0 -12 108 18 123 0 12 108 11 123 0 -12 108 18 126 0 12 108 11 126 0 -12 108 18 108 51 45 180 11 108 51 -45 180 18 111 15 6 138 11 111 15 -6 138 18 111 15 6 141 11 111 15 -6 141 18 111 15 27 162 11 111 15 -27 162 18 111 48 24 159 11 111 48 -24 159 18 114 42 21 156 11 114 42 -21 156 18 114 42 39 174 11 114 42 -39 174 18 114 51 45 180 11 114 51 -45 180 18 117 45 51 186 1 117 48 24 159 11 117 48 -24 159 18 120 0 12 147 1 123 0 12 147 1 126 0 12 147 1 129 3 75 213 8 132 3 75 213 8 135 3 75 213 8 138 6 15 150 1 138 6 84 216 9 141 6 15 150 1 141 6 84 216 9 150 15 27 162 1 153 18 30 165 1 153 18 33 168 1 156 21 30 165 1 156 21 42 177 1 159 24 36 171 1 159 24 48 183 1 159 24 75 213 8 162 27 36 171 1 162 27 90 219 9 165 30 93 222 9 168 33 39 174 1 168 33 96 225 9 171 36 99 228 9 174 39 42 177 1 174 39 102 231 9 180 45 51 186 1 60 144 -9 -87 22 54 189 -63 -192 23 54 195 -66 -198 23 57 201 -69 -204 23 57 207 -72 -210 23 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 60 9 1 0 12 60 45 2 0 12 -60 45 3 0 12 -60 45 4 0 12 60 105 1 0 12 108 51 5 0 12 -108 51 6 3 75 24 36 7 3 75 -24 36 8 3 75 24 48 7 3 75 -24 48 8 6 15 27 36 2 6 15 -27 36 3 6 15 -27 36 4 6 15 27 90 1 6 15 111 48 5 6 15 -111 48 6 9 60 12 108 1 9 60 45 51 1 9 60 45 117 1 12 60 9 87 10 12 60 -45 51 2 12 60 -45 51 3 12 60 -45 51 4 12 60 45 117 1 12 108 -51 45 5 12 108 -51 45 6 12 108 51 114 13 12 108 -51 114 14 12 108 -51 114 15 15 27 36 24 2 15 27 -36 24 3 15 27 -36 24 4 15 27 36 99 1 15 111 -48 24 5 15 111 -48 24 6 15 111 48 117 13 15 111 -48 117 14 15 111 -48 117 15 18 30 21 42 2 18 30 -21 42 3 18 30 -21 42 4 18 30 21 81 1 18 33 -39 42 2 18 33 -39 42 3 18 33 -39 42 4 18 33 39 102 1 18 78 54 63 17 18 78 54 66 17 21 30 18 33 2 21 30 -18 33 3 21 30 -18 33 4 21 30 18 78 1 21 42 -39 33 2 21 42 -39 33 3 21 42 -39 33 4 21 42 39 102 1 21 42 114 51 5 21 42 -114 51 6 21 81 57 69 17 21 81 57 72 17 24 36 27 90 1 24 48 117 45 5 24 48 -117 45 6 27 15 6 84 1 27 15 111 48 5 27 15 -111 48 6 27 36 -24 48 2 27 36 -24 48 3 27 36 -24 48 4 27 36 24 75 1 30 18 33 39 2 30 18 -33 39 3 30 18 -33 39 4 30 18 33 96 1 30 18 78 54 18 30 21 -42 39 2 30 21 -42 39 3 30 21 -42 39 4 30 21 42 114 1 30 21 81 57 18 33 18 30 93 1 33 18 78 54 18 33 39 42 114 1 36 24 48 111 1 36 24 48 117 1 36 27 -15 111 1 39 33 18 78 1 39 42 21 81 1 39 42 114 51 5 39 42 -114 51 6 42 21 30 93 1 42 21 81 57 18 42 39 33 96 1 42 114 51 45 5 42 114 -51 45 6 42 114 51 108 13 42 114 -51 108 14 42 114 -51 108 15 45 60 9 87 10 45 60 -12 108 1 45 117 48 111 13 45 117 -48 111 14 45 117 -48 111 15 48 24 36 99 1 48 117 45 51 5 48 117 -45 51 6 48 117 45 60 5 48 117 -45 60 6 51 45 60 105 1 51 108 -12 60 5 51 108 -12 60 6 60 45 -51 108 1 60 45 51 114 1 75 24 36 99 1 75 24 48 111 1 75 24 48 117 1 78 18 30 93 1 78 18 33 96 1 81 21 30 93 1 81 21 42 114 1 84 6 15 111 20 84 6 -15 111 21 87 9 60 105 10 90 27 15 111 20 90 27 -15 111 21 90 27 36 99 20 90 27 -36 99 21 96 33 39 102 20 96 33 -39 102 21 102 39 42 114 20 102 39 -42 114 21 105 60 12 108 20 105 60 -12 108 21 105 60 45 117 20 105 60 -45 117 21 108 51 45 117 20 108 51 -45 117 21 114 51 45 117 20 114 51 -45 117 21 78 63 -54 -66 23 81 69 -57 -72 23 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 4 5 16 18 21 36 37 41 42 43 50 9 13 17 26 44 45 46 54 72 6 10 13 17 29 31 38 47 48 51 55 73 5 16 18 21 30 36 37 40 49 50 61 79 16 18 21 30 36 37 39 40 41 42 43 49 50 61 63 79 9 10 13 17 29 31 34 38 40 47 48 51 55 58 62 73 74 8 11 12 14 15 19 22 23 27 28 32 33 35 52 53 56 57 59 75 76 11 12 14 15 18 20 24 25 27 28 32 35 39 52 53 56 59 60 75 10 13 16 17 26 31 34 38 40 44 45 46 54 55 58 62 72 77 13 17 26 29 31 34 38 47 48 51 54 55 58 74 77 12 14 15 19 20 27 28 32 33 39 52 53 56 57 60 75 14 15 19 27 32 33 35 39 52 56 57 59 60 76 78 17 26 31 34 38 40 51 54 55 58 62 72 74 77 15 18 27 28 33 35 39 52 53 57 59 60 76 78 16 18 20 28 32 33 35 37 39 53 56 57 59 60 63 78 17 18 21 30 36 37 38 39 40 49 50 61 62 63 79 18 21 26 34 38 40 51 54 58 61 62 72 21 36 37 39 40 50 60 61 63 22 23 27 52 64 65 66 67 24 25 28 53 68 69 70 71 30 36 37 39 40 41 42 43 49 50 61 63 79 23 27 64 65 66 67 27 64 65 66 67 25 28 68 69 70 71 28 68 69 70 71 34 38 40 44 45 46 54 58 62 72 32 33 52 56 57 64 65 66 67 32 39 53 56 60 68 69 70 71 38 47 48 51 73 36 49 34 38 51 55 58 74 52 53 56 75 35 52 57 59 76 54 55 58 77 39 57 59 60 78 37 40 49 50 61 79 39 40 41 42 43 50 61 63 40 47 48 51 54 55 62 40 53 59 60 61 63 54 61 62 63 42 43 50 43 50 50 45 46 72 46 72 72 48 51 73 51 73 0 0 55 56 57 56 60 58 62 72 58 74 75 59 76 77 60 78 0 63 0 0 65 0 67 0 69 0 71 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) c3 c3 c3 c c3 c3 c3 c3 c3 c3 c3 c3 c3 c3 c3 c3 c3 c3 c2 c2 c3 nh nh nh nh n3 n2 n2 oh o oh oh oh oh oh oh os os os os hc hc hc h1 h1 h1 h1 h1 h4 h1 h1 h1 h1 h1 h1 h1 h1 h1 h1 h1 h1 h2 h2 hn hn hn hn hn hn hn hn hn ho ho ho ho ho ho ho %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 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 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 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 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 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 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 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 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 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 1.70000000E+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 1.55000000E+00 1.55000000E+00 1.55000000E+00 1.55000000E+00 1.55000000E+00 1.55000000E+00 1.55000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+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 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 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 %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 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 7.90000000E-01 7.90000000E-01 7.90000000E-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 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 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 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