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1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.60000000E+01 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 2 3 4 3 5 3 6 6 6 7 8 9 10 1 2 3 5 3 5 5 7 8 9 10 1 2 3 5 3 6 6 9 10 1 2 2 9 10 1 2 3 5 3 6 3 6 6 6 3 6 6 6 9 10 1 2 3 5 3 5 3 6 6 6 7 8 9 10 1 2 3 5 3 6 3 6 6 6 3 6 6 6 9 10 1 2 3 5 3 5 3 6 6 6 7 8 9 10 1 2 3 5 3 6 3 6 6 6 3 6 6 6 9 10 1 2 3 5 3 5 5 7 8 9 10 1 2 3 5 3 6 6 11 10 10 9 10 1 2 3 5 3 6 6 3 6 6 3 6 6 3 4 4 1 2 2 2 9 10 1 2 3 5 3 6 6 11 10 10 9 10 1 2 3 5 3 6 3 6 6 6 3 6 6 6 9 10 1 2 3 5 3 6 6 3 6 3 6 6 6 3 6 6 6 9 10 1 2 3 5 3 6 6 3 6 3 6 6 6 3 6 6 6 9 10 1 2 3 5 3 6 6 3 6 6 11 10 10 9 10 1 2 3 5 3 6 3 6 6 6 3 6 6 6 9 10 1 2 3 5 3 6 6 3 6 6 9 10 1 2 2 9 10 1 2 3 5 3 5 5 12 2 9 10 1 2 3 5 3 6 6 3 6 6 3 5 5 1 2 9 1 2 2 1 2 2 9 10 1 2 3 5 3 6 6 9 9 13 1 2 9 9 14 9 14 9 14 9 14 9 9 10 1 2 3 5 3 6 6 3 6 6 11 10 10 9 10 1 2 3 5 3 6 6 3 6 6 11 10 10 9 10 1 2 3 5 3 6 6 3 6 3 6 6 6 3 6 6 6 9 10 1 2 3 5 3 6 6 3 6 3 6 6 6 3 6 6 6 9 10 1 2 3 5 3 6 6 3 5 5 12 3 5 5 5 9 10 1 2 3 5 3 5 3 6 6 6 7 8 9 10 1 2 3 5 3 6 6 3 6 6 3 5 5 1 2 9 1 2 2 1 2 2 9 10 1 2 3 5 3 6 3 6 6 6 3 6 6 6 9 10 1 2 3 5 3 6 6 9 9 14 9 14 9 14 9 14 9 14 9 10 1 2 3 5 3 6 6 11 10 10 9 10 1 2 3 5 3 6 6 6 9 10 1 2 3 5 3 6 3 6 6 6 3 6 6 3 6 6 6 9 10 1 2 3 5 3 6 6 3 6 6 3 6 6 3 4 4 1 2 2 2 9 10 1 2 3 5 3 5 5 7 8 9 10 1 2 3 5 3 6 6 3 6 3 6 6 6 3 6 6 6 9 10 1 2 3 5 3 6 6 9 1 2 9 15 1 2 9 13 9 10 1 2 3 5 3 6 6 3 6 3 6 6 6 3 6 6 6 9 10 1 2 3 5 3 6 6 11 10 10 9 10 1 2 3 5 3 6 3 6 6 6 3 6 6 6 9 10 1 2 3 5 3 6 6 3 6 3 6 6 6 3 6 6 6 9 10 1 2 3 5 3 5 5 7 8 9 10 1 2 3 5 3 6 3 6 6 6 3 6 6 6 9 10 1 2 3 5 3 6 6 3 6 6 9 10 1 2 2 9 10 1 2 3 5 3 6 6 6 9 10 1 2 3 5 3 5 5 7 8 9 10 1 2 3 5 3 6 6 6 9 10 1 3 5 5 3 6 6 3 6 6 3 5 9 10 1 2 3 5 3 6 6 11 10 10 9 10 1 2 3 5 5 9 10 1 2 3 5 3 6 6 9 9 14 9 14 9 14 9 14 9 14 9 10 1 2 3 5 3 6 6 3 5 5 12 3 5 5 5 9 10 1 2 3 5 5 9 10 1 2 3 5 3 6 6 3 6 3 6 6 6 3 6 6 6 9 10 1 2 3 5 3 6 6 3 6 6 3 6 6 3 4 4 1 2 2 2 9 10 1 2 3 5 3 6 3 6 6 6 3 6 6 3 6 6 6 9 10 1 2 3 5 3 6 6 3 6 6 3 5 5 1 2 9 1 2 2 1 2 2 9 10 1 2 3 5 3 6 6 6 9 10 1 2 3 5 3 6 6 3 6 6 9 10 1 2 2 9 10 1 2 3 5 3 6 6 9 9 14 9 14 9 14 9 14 9 14 9 10 1 2 3 5 3 6 6 6 9 10 1 2 3 5 5 9 10 1 2 3 5 3 5 5 7 8 9 10 1 2 3 5 5 9 10 1 2 3 5 3 6 6 6 9 10 1 2 3 5 3 6 3 6 6 6 3 6 6 6 9 10 1 2 3 5 3 6 3 6 6 6 3 6 6 6 9 10 1 3 5 5 3 6 6 3 6 6 3 5 9 10 1 2 3 5 3 6 6 9 9 13 1 2 9 9 14 9 14 9 14 9 14 9 9 10 1 2 3 5 3 6 6 3 5 5 12 3 5 5 5 9 10 1 2 3 5 3 6 3 6 6 6 3 6 6 3 6 6 6 9 10 1 2 3 5 3 5 5 7 8 9 10 1 2 3 5 3 6 6 3 6 6 11 10 10 9 10 1 2 3 5 3 6 6 6 9 10 1 2 3 5 3 6 6 3 6 3 6 6 6 3 6 6 6 9 10 1 2 3 5 3 6 6 3 6 6 3 5 5 1 2 9 1 2 2 1 2 2 9 10 1 2 3 5 3 6 6 3 6 6 3 6 6 3 4 4 1 2 2 2 9 10 1 2 3 5 3 6 6 6 9 10 1 2 3 5 3 6 3 6 6 6 3 6 6 3 6 6 6 9 10 10 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 6 5 4 14 7 10 7 6 3 2 1 2 1 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 14 7 10 7 6 3 2 1 2 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 14 7 10 7 6 3 2 1 2 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 12 7 8 5 4 3 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 12 7 8 5 4 3 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 13 7 11 6 5 8 4 3 4 3 2 1 1 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 12 7 12 5 4 11 7 4 7 3 8 7 4 6 3 4 3 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 10 6 5 8 3 2 4 3 2 1 1 7 3 10 4 14 7 10 7 6 3 2 1 2 1 7 3 10 4 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 12 7 12 5 4 10 8 4 6 3 5 3 3 2 1 1 7 3 10 4 12 7 8 5 4 3 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 16 7 15 9 8 3 2 1 7 5 4 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 12 7 12 5 4 9 7 4 5 3 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 12 7 8 5 4 3 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 13 7 11 6 5 8 4 3 4 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 10 7 6 3 2 1 10 3 14 11 6 5 8 5 4 7 4 3 6 3 7 3 10 4 12 7 8 5 4 3 1 1 7 3 7 4 7 4 3 7 3 10 4 12 7 12 5 4 10 8 4 6 3 5 3 3 2 1 1 7 3 10 4 13 7 10 6 5 8 3 2 4 3 2 1 1 7 3 7 4 7 4 3 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 16 7 15 9 8 3 2 1 7 5 4 3 2 1 1 7 3 10 4 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 11 6 5 8 4 3 4 3 2 1 1 7 3 10 4 12 7 12 5 4 10 8 4 6 3 5 3 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 7 4 7 4 3 7 3 10 4 11 7 7 4 3 2 1 7 3 7 4 7 4 3 7 3 10 4 10 7 6 3 2 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 10 3 14 11 6 5 8 5 4 7 4 3 6 3 7 3 10 4 12 7 12 5 4 11 7 4 7 3 8 7 4 6 3 4 3 2 1 1 7 3 10 4 13 7 10 6 5 8 3 2 4 3 2 1 1 7 3 10 4 16 7 15 9 8 3 2 1 7 5 4 3 2 1 1 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 14 7 15 9 8 3 2 1 7 5 4 3 2 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 56 67 79 92 106 2 3 5 8 12 17 23 30 38 47 57 68 80 93 107 4 5 6 9 13 18 24 31 39 48 58 69 81 94 108 7 8 9 10 14 19 25 32 40 49 59 70 82 95 109 11 12 13 14 15 20 26 33 41 50 60 71 83 96 110 16 17 18 19 20 21 27 34 42 51 61 72 84 97 111 22 23 24 25 26 27 28 35 43 52 62 73 85 98 112 29 30 31 32 33 34 35 36 44 53 63 74 86 99 113 37 38 39 40 41 42 43 44 45 54 64 75 87 100 114 46 47 48 49 50 51 52 53 54 55 65 76 88 101 115 56 57 58 59 60 61 62 63 64 65 66 77 89 102 116 67 68 69 70 71 72 73 74 75 76 77 78 90 103 117 79 80 81 82 83 84 85 86 87 88 89 90 91 104 118 92 93 94 95 96 97 98 99 100 101 102 103 104 105 119 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 %FLAG RESIDUE_LABEL %FORMAT(20a4) THR SER ASN VAL THR VAL THR VAL SER ASP LYS ASP VAL LEU LEU GLU VAL GLN CYS ARG TRP GLU GLU LEU LEU MET THR ARG VAL PHE ASP ALA ILE LYS SER LEU HIP LEU ASP VAL LEU SER VAL GLN ALA SER ALA PRO ASP GLY PHE MET GLY LEU LYS ILE ARG ALA GLN PHE ALA GLY SER GLY ALA VAL VAL PRO TRP MET ILE SER GLU ALA LEU ARG LYS ALA ILE %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 17 28 42 58 72 88 102 118 129 141 163 175 191 210 229 244 260 277 288 312 336 351 366 385 404 421 435 459 475 495 507 517 536 558 569 588 606 625 637 653 672 683 699 716 726 737 747 761 773 780 800 817 824 843 865 884 908 918 935 955 965 972 983 990 1000 1016 1032 1046 1070 1087 1106 1117 1132 1142 1161 1185 1207 1217 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.70000000E+02 4.90000000E+02 5.53000000E+02 3.40000000E+02 3.40000000E+02 3.10000000E+02 3.20000000E+02 3.40000000E+02 3.10000000E+02 3.17000000E+02 4.34000000E+02 3.67000000E+02 3.40000000E+02 3.20000000E+02 3.40000000E+02 3.10000000E+02 4.34000000E+02 3.37000000E+02 3.40000000E+02 3.17000000E+02 3.40000000E+02 6.56000000E+02 3.17000000E+02 3.40000000E+02 3.67000000E+02 3.40000000E+02 3.10000000E+02 3.10000000E+02 3.10000000E+02 3.10000000E+02 2.74000000E+02 2.37000000E+02 4.34000000E+02 4.81000000E+02 3.40000000E+02 3.37000000E+02 3.67000000E+02 4.69000000E+02 4.69000000E+02 4.69000000E+02 4.47000000E+02 4.34000000E+02 4.28000000E+02 3.67000000E+02 4.27000000E+02 5.46000000E+02 3.88000000E+02 3.17000000E+02 3.10000000E+02 3.40000000E+02 2.27000000E+02 2.27000000E+02 3.17000000E+02 3.10000000E+02 3.67000000E+02 4.77000000E+02 4.22000000E+02 5.18000000E+02 3.17000000E+02 3.10000000E+02 3.37000000E+02 6.56000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.22900000E+00 1.33500000E+00 9.60000000E-01 1.09000000E+00 1.09000000E+00 1.52600000E+00 1.41000000E+00 1.09000000E+00 1.52600000E+00 1.52200000E+00 1.01000000E+00 1.47100000E+00 1.09000000E+00 1.41000000E+00 1.09000000E+00 1.52600000E+00 1.01000000E+00 1.44900000E+00 1.09000000E+00 1.52200000E+00 1.09000000E+00 1.25000000E+00 1.52200000E+00 1.09000000E+00 1.47100000E+00 1.09000000E+00 1.52600000E+00 1.52600000E+00 1.52600000E+00 1.52600000E+00 1.33600000E+00 1.81000000E+00 1.01000000E+00 1.34000000E+00 1.09000000E+00 1.46300000E+00 1.08000000E+00 1.40400000E+00 1.40000000E+00 1.40000000E+00 1.41900000E+00 1.01000000E+00 1.38000000E+00 1.08000000E+00 1.38100000E+00 1.35200000E+00 1.45900000E+00 1.49500000E+00 1.52600000E+00 1.09000000E+00 1.81000000E+00 1.81000000E+00 1.51000000E+00 1.52600000E+00 1.08000000E+00 1.34300000E+00 1.38500000E+00 1.37100000E+00 1.50400000E+00 1.52600000E+00 1.44900000E+00 1.25000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 8.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 5.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 5.00000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 8.00000000E+01 8.00000000E+01 5.00000000E+01 3.50000000E+01 6.30000000E+01 5.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 6.30000000E+01 3.50000000E+01 5.00000000E+01 3.50000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 6.30000000E+01 4.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 8.00000000E+01 5.00000000E+01 7.00000000E+01 6.30000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 8.00000000E+01 4.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 8.00000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 4.00000000E+01 5.00000000E+01 6.30000000E+01 4.00000000E+01 6.30000000E+01 5.00000000E+01 4.30000000E+01 5.00000000E+01 3.50000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 6.30000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01 8.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 6.20000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 4.00000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 5.00000000E+01 8.00000000E+01 3.50000000E+01 8.00000000E+01 7.00000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14501057E+00 2.09439600E+00 2.12755727E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.93906163E+00 1.91113635E+00 1.89368305E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.10137732E+00 2.03505478E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.94080696E+00 1.94080696E+00 1.91113635E+00 1.91113635E+00 1.93906163E+00 1.89368305E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.06018753E+00 1.91113635E+00 1.91462701E+00 1.92160833E+00 2.09439600E+00 1.91113635E+00 1.91113635E+00 2.10137732E+00 2.03505478E+00 1.91113635E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91462701E+00 2.19911580E+00 1.91113635E+00 2.04203610E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.94080696E+00 1.91113635E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91462701E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.93906163E+00 1.91113635E+00 1.93906163E+00 1.91113635E+00 1.67551680E+00 1.89542838E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 1.91113635E+00 2.06647072E+00 2.15024656E+00 1.91113635E+00 1.94080696E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.14151991E+00 2.09439600E+00 2.09439600E+00 2.02807346E+00 2.14850123E+00 2.31779824E+00 1.82212452E+00 2.09439600E+00 1.85703112E+00 2.09439600E+00 1.94778828E+00 2.09439600E+00 1.89717371E+00 1.89891904E+00 2.35445017E+00 1.91113635E+00 1.93906163E+00 2.18166250E+00 2.24449438E+00 1.91113635E+00 1.91113635E+00 2.01760148E+00 1.91462701E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.72613137E+00 1.91113635E+00 2.00189351E+00 1.91113635E+00 2.09439600E+00 1.98967620E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 2.09439600E+00 2.09439600E+00 1.97396823E+00 2.12755727E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.05948940E+00 1.91113635E+00 1.91113635E+00 1.91462701E+00 1.91113635E+00 2.19911580E+00 2.04203610E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E+00 2.50000000E+00 0.00000000E+00 1.80000000E+00 8.00000000E-01 0.00000000E+00 0.00000000E+00 2.70000000E-01 4.20000000E-01 6.97000000E-01 1.19000000E-01 3.15000000E-01 1.56000000E-01 2.50000000E-01 0.00000000E+00 4.06000000E-01 2.89000000E-01 1.48000000E-01 1.12000000E-01 6.43000000E-01 7.90000000E-02 2.36000000E-01 4.80000000E-02 1.55555556E-01 1.66666667E-01 2.00000000E-01 2.00000000E-01 4.00000000E-01 1.60000000E-01 6.00000000E-03 2.51000000E-01 1.30000000E-02 3.37000000E-01 2.16000000E-01 1.00000000E-03 6.74000000E-01 6.00000000E-03 9.50000000E-02 6.61000000E-01 2.18000000E-01 4.01000000E-01 1.29000000E-01 8.00000000E-01 8.00000000E-02 2.11000000E-01 4.44000000E-01 2.67000000E-01 7.00000000E-03 6.66000000E-01 2.46000000E-01 1.60000000E-01 4.50000000E-01 1.58000000E+00 5.50000000E-01 1.04600000E+00 3.03000000E-01 3.30000000E-02 1.07000000E-01 8.28000000E-01 4.85000000E-01 3.01000000E-01 8.00000000E-03 6.88000000E-01 2.97000000E-01 5.90000000E-02 1.50000000E-01 4.24000000E-01 4.59000000E-01 5.80000000E-02 1.54000000E-01 7.69000000E-01 3.10000000E-02 2.15400000E+00 6.47000000E-01 8.90000000E-02 2.00000000E-01 2.50000000E-01 1.80000000E-01 7.06000000E-01 6.20000000E-01 1.44000000E-01 1.90000000E-01 3.79000000E-01 2.70000000E-02 1.42000000E-01 1.79000000E-01 9.80000000E-02 2.59000000E-01 7.30000000E-02 4.21000000E-01 3.93000000E-01 1.45000000E-01 3.90000000E-01 6.40000000E-02 1.36700000E+00 2.22000000E-01 6.08000000E-01 5.60000000E-02 1.00000000E-01 1.84000000E-01 7.80000000E-02 6.09000000E-01 8.45000000E-01 8.50000000E-02 4.20000000E-02 1.96000000E-01 8.30000000E-02 4.12000000E-01 1.38000000E-01 2.69000000E-01 3.37000000E-01 2.51000000E-01 7.50000000E-02 2.50000000E-01 9.20000000E-02 6.12000000E-01 2.52000000E-01 3.00000000E-02 1.54000000E-01 4.86000000E-01 3.30000000E-02 2.40000000E+00 3.62500000E+00 3.00000000E+00 3.50000000E+00 1.52500000E+00 6.52500000E+00 1.50000000E+00 1.67500000E+00 1.70000000E-02 3.53000000E-01 2.34000000E-01 7.40000000E-02 3.65000000E-01 4.08000000E-01 8.19000000E-01 9.50000000E-02 7.90000000E-02 3.13000000E-01 3.10000000E-02 3.33333333E-01 2.47000000E-01 4.42000000E-01 4.14000000E-01 5.70000000E-02 4.17000000E-01 2.45000000E-01 1.60000000E-02 2.80000000E-02 5.50000000E-02 4.69000000E-01 1.92000000E-01 1.20000000E-02 6.90000000E-02 4.80000000E-02 1.20000000E-02 2.90000000E-01 7.00000000E-03 1.62000000E-01 7.35000000E-01 1.13000000E-01 1.15000000E-01 2.02000000E-01 7.70000000E-02 1.07000000E-01 2.24000000E-01 4.47000000E-01 5.30000000E-02 2.30000000E-01 3.10000000E-01 1.44000000E-01 9.70000000E-02 2.32500000E+00 1.40000000E+00 5.37500000E+00 1.43000000E-01 2.44000000E-01 2.19000000E-01 2.50000000E-02 1.60000000E-01 3.92000000E-01 6.86000000E-01 3.70000000E-02 3.06000000E-01 2.21000000E-01 2.00000000E+00 1.05000000E+01 1.10000000E+00 1.00000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+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 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+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 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+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 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+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 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 9.44293233E+05 2.12601181E+03 1.39982777E-01 9.95480466E+05 2.56678134E+03 1.04308023E+06 2.01791425E+04 9.14716912E+00 2.27401052E+04 2.01823541E+02 6.20665997E+04 5.94667300E+01 6.78771368E+04 8.79040886E+02 3.25969625E+03 8.96776989E+04 1.07193646E+02 9.71708117E+04 1.41077189E+03 4.98586848E+03 7.51607703E+03 7.44975864E+05 1.40467023E+03 7.91544157E+05 1.45985502E+04 4.66922514E+04 6.82786631E+04 5.81803229E+05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.82619071E+05 2.27577561E+03 9.24822270E+05 2.01619733E+04 6.01816484E+04 8.61541883E+04 7.01803794E+05 0.00000000E+00 8.19971662E+05 6.06829342E+05 1.02595236E+03 6.47841731E+05 1.12780457E+04 3.69471530E+04 5.44261042E+04 4.71003287E+05 0.00000000E+00 5.74393458E+05 3.79876399E+05 1.02342953E+03 3.93243948E-02 1.25714813E+03 3.52687135E+00 2.55395140E+01 4.74596173E+01 6.60854072E+02 0.00000000E+00 1.11462048E+03 4.75827079E+02 1.00000000E-02 2.01562190E+06 5.97860700E+03 2.09861767E+06 4.93469320E+04 1.42791446E+05 2.02461849E+05 1.61587928E+06 0.00000000E+00 1.86068943E+06 1.32911052E+06 2.98023224E+03 4.19430400E+06 6.58473870E+04 6.63368273E+01 7.18621074E+04 9.55000044E+02 3.50301067E+03 5.34045360E+03 4.96707306E+04 0.00000000E+00 6.37148278E+04 3.93690817E+04 2.86890898E+01 1.50848032E+05 3.76169105E+03 7.91627154E+04 8.90987508E+01 8.59947003E+04 1.21014911E+03 4.33325458E+03 6.55825601E+03 6.00750218E+04 0.00000000E+00 7.62451550E+04 4.77908183E+04 3.91254064E+01 1.79647996E+05 4.64559155E+03 5.71629601E+03 5.46147253E+04 4.90239937E+01 5.98885646E+04 7.50063100E+02 2.82099197E+03 4.33325458E+03 4.09427581E+04 0.00000000E+00 5.30987710E+04 3.23283631E+04 2.08640352E+01 1.26338489E+05 3.03448006E+03 3.76169105E+03 2.43828624E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 8.01323529E+02 2.09604198E+01 9.37598976E-02 7.36907417E+02 2.06278363E+01 6.75612247E+02 6.45756063E+01 7.57919667E-01 6.13981767E+01 3.56012899E+00 1.13252061E+02 1.93248820E+00 1.06076943E+02 7.42992380E+00 1.43076527E+01 1.36131731E+02 2.59456373E+00 1.26919150E+02 9.41257003E+00 1.76949863E+01 2.17257828E+01 7.50714425E+02 1.79702257E+01 6.93079947E+02 5.79323581E+01 1.03606917E+02 1.25287818E+02 6.99746810E+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 6.53361429E+02 1.82891803E+01 5.99015525E+02 5.44372326E+01 9.40505980E+01 1.12529845E+02 6.14502845E+02 0.00000000E+00 5.31102864E+02 6.77220874E+02 1.53505284E+01 6.26720080E+02 5.08951803E+01 9.21192136E+01 1.11805549E+02 6.29300710E+02 0.00000000E+00 5.55666448E+02 5.64885984E+02 1.29918560E+01 4.43951914E-02 1.28966690E+01 4.20435828E-01 1.13138710E+00 1.54229349E+00 1.10114425E+01 0.00000000E+00 1.14345247E+01 9.33919398E+00 2.00000000E-02 1.28923404E+03 3.87070358E+01 1.17824605E+03 1.11203892E+02 1.89165096E+02 2.25248294E+02 1.21753341E+03 0.00000000E+00 1.04466382E+03 1.10369829E+03 2.44140625E+01 2.04800000E+03 1.15327881E+02 2.01792524E+00 1.07908863E+02 7.65648470E+00 1.46638650E+01 1.81057616E+01 1.05648788E+02 0.00000000E+00 9.56748258E+01 9.40124296E+01 1.18552631E+00 1.92224012E+02 1.50233639E+01 1.26451907E+02 2.33864085E+00 1.18043746E+02 8.61880722E+00 1.63092814E+01 2.00642027E+01 1.16187983E+02 0.00000000E+00 1.04660679E+02 1.03580945E+02 1.38446583E+00 2.09772716E+02 1.66953734E+01 1.85196588E+01 1.05031585E+02 1.73473071E+00 9.85097219E+01 6.78541827E+00 1.31591746E+01 1.63092814E+01 9.59185913E+01 0.00000000E+00 8.73413012E+01 8.51921330E+01 1.01100188E+00 1.75916126E+02 1.34932874E+01 1.50233639E+01 1.20953369E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 36 39 3 24 27 4 24 30 4 24 33 4 18 21 5 12 15 8 0 3 11 0 6 11 0 9 11 69 72 3 60 63 13 60 66 13 54 57 15 48 51 17 108 111 17 108 114 17 93 96 19 93 99 19 87 90 15 81 84 17 153 156 4 153 159 4 153 162 4 141 144 4 141 147 4 141 150 4 135 138 21 129 132 15 123 126 17 201 204 3 189 192 4 189 195 4 189 198 4 183 186 5 177 180 15 171 174 17 243 246 4 243 249 4 243 252 4 231 234 4 231 237 4 231 240 4 225 228 21 219 222 15 213 216 17 291 294 3 279 282 4 279 285 4 279 288 4 273 276 5 267 270 15 261 264 17 333 336 4 333 339 4 333 342 4 321 324 4 321 327 4 321 330 4 315 318 21 309 312 15 303 306 17 372 375 3 363 366 13 363 369 13 357 360 15 351 354 17 396 399 19 396 402 19 390 393 15 384 387 17 468 471 11 468 474 11 468 477 11 459 462 24 459 465 24 450 453 26 450 456 26 441 444 26 441 447 26 432 435 26 432 438 26 426 429 15 420 423 17 498 501 19 498 504 19 492 495 15 486 489 17 552 555 4 552 558 4 552 561 4 540 543 4 540 546 4 540 549 4 534 537 21 528 531 15 522 525 17 609 612 4 609 615 4 609 618 4 597 600 4 597 603 4 597 606 4 591 594 21 582 585 19 582 588 19 576 579 15 570 573 17 666 669 4 666 672 4 666 675 4 654 657 4 654 660 4 654 663 4 648 651 21 639 642 19 639 645 19 633 636 15 627 630 17 705 708 19 705 711 19 696 699 19 696 702 19 690 693 15 684 687 17 759 762 4 759 765 4 759 768 4 747 750 4 747 753 4 747 756 4 741 744 21 735 738 15 729 732 17 813 816 17 813 819 17 798 801 19 798 804 19 789 792 19 789 795 19 783 786 15 777 780 17 849 852 31 840 843 13 840 846 13 834 837 15 828 831 17 918 921 33 918 924 33 909 912 33 909 915 33 900 903 33 891 894 35 891 897 35 882 885 26 882 888 26 873 876 26 873 879 26 867 870 15 861 864 17 990 993 37 984 987 37 978 981 37 972 975 37 963 966 42 957 960 44 945 948 4 945 951 4 939 942 15 933 936 17 1026 1029 19 1026 1032 19 1017 1020 19 1017 1023 19 1011 1014 15 1005 1008 17 1071 1074 19 1071 1077 19 1062 1065 19 1062 1068 19 1056 1059 15 1050 1053 17 1134 1137 4 1134 1140 4 1134 1143 4 1122 1125 4 1122 1128 4 1122 1131 4 1116 1119 21 1107 1110 19 1107 1113 19 1101 1104 15 1095 1098 17 1191 1194 4 1191 1197 4 1191 1200 4 1179 1182 4 1179 1185 4 1179 1188 4 1173 1176 21 1164 1167 19 1164 1170 19 1158 1161 15 1152 1155 17 1242 1245 50 1242 1248 50 1242 1251 50 1230 1233 13 1230 1236 13 1221 1224 19 1221 1227 19 1215 1218 15 1209 1212 17 1290 1293 3 1278 1281 4 1278 1284 4 1278 1287 4 1272 1275 5 1266 1269 15 1260 1263 17 1359 1362 33 1359 1365 33 1350 1353 33 1350 1356 33 1341 1344 33 1332 1335 35 1332 1338 35 1323 1326 26 1323 1329 26 1314 1317 26 1314 1320 26 1308 1311 15 1302 1305 17 1404 1407 4 1404 1410 4 1404 1413 4 1392 1395 4 1392 1398 4 1392 1401 4 1386 1389 21 1380 1383 15 1374 1377 17 1470 1473 37 1464 1467 37 1458 1461 37 1452 1455 37 1446 1449 37 1434 1437 4 1434 1440 4 1428 1431 15 1422 1425 17 1494 1497 19 1494 1500 19 1488 1491 15 1482 1485 17 1530 1533 4 1530 1536 4 1530 1539 4 1524 1527 15 1518 1521 17 1587 1590 4 1587 1593 4 1587 1596 4 1578 1581 19 1578 1584 19 1566 1569 4 1566 1572 4 1566 1575 4 1560 1563 21 1554 1557 15 1548 1551 17 1653 1656 11 1653 1659 11 1653 1662 11 1644 1647 24 1644 1650 24 1635 1638 26 1635 1641 26 1626 1629 26 1626 1632 26 1617 1620 26 1617 1623 26 1611 1614 15 1605 1608 17 1692 1695 3 1683 1686 13 1683 1689 13 1677 1680 15 1671 1674 17 1743 1746 4 1743 1749 4 1743 1752 4 1731 1734 4 1731 1737 4 1731 1740 4 1725 1728 21 1716 1719 19 1716 1722 19 1710 1713 15 1704 1707 17 1803 1806 44 1797 1800 42 1791 1794 55 1785 1788 42 1773 1776 4 1773 1779 4 1767 1770 15 1761 1764 17 1854 1857 4 1854 1860 4 1854 1863 4 1842 1845 4 1842 1848 4 1842 1851 4 1836 1839 21 1827 1830 19 1827 1833 19 1821 1824 15 1815 1818 17 1884 1887 19 1884 1890 19 1878 1881 15 1872 1875 17 1938 1941 4 1938 1944 4 1938 1947 4 1926 1929 4 1926 1932 4 1926 1935 4 1920 1923 21 1914 1917 15 1908 1911 17 1995 1998 4 1995 2001 4 1995 2004 4 1983 1986 4 1983 1989 4 1983 1992 4 1977 1980 21 1968 1971 19 1968 1974 19 1962 1965 15 1956 1959 17 2034 2037 3 2025 2028 13 2025 2031 13 2019 2022 15 2013 2016 17 2076 2079 4 2076 2082 4 2076 2085 4 2064 2067 4 2064 2070 4 2064 2073 4 2058 2061 21 2052 2055 15 2046 2049 17 2130 2133 17 2130 2136 17 2115 2118 19 2115 2121 19 2106 2109 19 2106 2112 19 2100 2103 15 2094 2097 17 2157 2160 4 2157 2163 4 2157 2166 4 2151 2154 15 2145 2148 17 2196 2199 3 2187 2190 13 2187 2193 13 2181 2184 15 2175 2178 17 2220 2223 4 2220 2226 4 2220 2229 4 2214 2217 15 2208 2211 17 2268 2271 15 2259 2262 4 2259 2265 4 2250 2253 4 2250 2256 4 2241 2244 50 2241 2247 50 2292 2295 19 2292 2298 19 2286 2289 15 2280 2283 17 2322 2325 15 2322 2328 15 2316 2319 17 2385 2388 37 2379 2382 37 2373 2376 37 2367 2370 37 2361 2364 37 2349 2352 4 2349 2355 4 2343 2346 15 2337 2340 17 2430 2433 50 2430 2436 50 2430 2439 50 2418 2421 13 2418 2424 13 2409 2412 19 2409 2415 19 2403 2406 15 2397 2400 17 2454 2457 15 2454 2460 15 2448 2451 17 2508 2511 4 2508 2514 4 2508 2517 4 2496 2499 4 2496 2502 4 2496 2505 4 2490 2493 21 2481 2484 19 2481 2487 19 2475 2478 15 2469 2472 17 2574 2577 11 2574 2580 11 2574 2583 11 2565 2568 24 2565 2571 24 2556 2559 26 2556 2562 26 2547 2550 26 2547 2553 26 2538 2541 26 2538 2544 26 2532 2535 15 2526 2529 17 2631 2634 4 2631 2637 4 2631 2640 4 2622 2625 19 2622 2628 19 2610 2613 4 2610 2616 4 2610 2619 4 2604 2607 21 2598 2601 15 2592 2595 17 2706 2709 33 2706 2712 33 2697 2700 33 2697 2703 33 2688 2691 33 2679 2682 35 2679 2685 35 2670 2673 26 2670 2676 26 2661 2664 26 2661 2667 26 2655 2658 15 2649 2652 17 2733 2736 4 2733 2739 4 2733 2742 4 2727 2730 15 2721 2724 17 2787 2790 17 2787 2793 17 2772 2775 19 2772 2778 19 2763 2766 19 2763 2769 19 2757 2760 15 2751 2754 17 2850 2853 37 2844 2847 37 2838 2841 37 2832 2835 37 2826 2829 37 2814 2817 4 2814 2820 4 2808 2811 15 2802 2805 17 2874 2877 4 2874 2880 4 2874 2883 4 2868 2871 15 2862 2865 17 2898 2901 15 2898 2904 15 2892 2895 17 2934 2937 3 2925 2928 13 2925 2931 13 2919 2922 15 2913 2916 17 2952 2955 15 2952 2958 15 2946 2949 17 2979 2982 4 2979 2985 4 2979 2988 4 2973 2976 15 2967 2970 17 3027 3030 4 3027 3033 4 3027 3036 4 3015 3018 4 3015 3021 4 3015 3024 4 3009 3012 21 3003 3006 15 2997 3000 17 3075 3078 4 3075 3081 4 3075 3084 4 3063 3066 4 3063 3069 4 3063 3072 4 3057 3060 21 3051 3054 15 3045 3048 17 3123 3126 15 3114 3117 4 3114 3120 4 3105 3108 4 3105 3111 4 3096 3099 50 3096 3102 50 3192 3195 37 3186 3189 37 3180 3183 37 3174 3177 37 3165 3168 42 3159 3162 44 3147 3150 4 3147 3153 4 3141 3144 15 3135 3138 17 3240 3243 50 3240 3246 50 3240 3249 50 3228 3231 13 3228 3234 13 3219 3222 19 3219 3225 19 3213 3216 15 3207 3210 17 3297 3300 4 3297 3303 4 3297 3306 4 3288 3291 19 3288 3294 19 3276 3279 4 3276 3282 4 3276 3285 4 3270 3273 21 3264 3267 15 3258 3261 17 3336 3339 3 3327 3330 13 3327 3333 13 3321 3324 15 3315 3318 17 3369 3372 19 3369 3375 19 3360 3363 19 3360 3366 19 3354 3357 15 3348 3351 17 3405 3408 4 3405 3411 4 3405 3414 4 3399 3402 15 3393 3396 17 3462 3465 4 3462 3468 4 3462 3471 4 3450 3453 4 3450 3456 4 3450 3459 4 3444 3447 21 3435 3438 19 3435 3441 19 3429 3432 15 3423 3426 17 3537 3540 33 3537 3543 33 3528 3531 33 3528 3534 33 3519 3522 33 3510 3513 35 3510 3516 35 3501 3504 26 3501 3507 26 3492 3495 26 3492 3498 26 3486 3489 15 3480 3483 17 3600 3603 11 3600 3606 11 3600 3609 11 3591 3594 24 3591 3597 24 3582 3585 26 3582 3588 26 3573 3576 26 3573 3579 26 3564 3567 26 3564 3570 26 3558 3561 15 3552 3555 17 3630 3633 4 3630 3636 4 3630 3639 4 3624 3627 15 3618 3621 17 3687 3690 4 3687 3693 4 3687 3696 4 3678 3681 19 3678 3684 19 3666 3669 4 3666 3672 4 3666 3675 4 3660 3663 21 3654 3657 15 3648 3651 17 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 42 45 1 42 48 2 18 24 6 18 36 7 12 18 9 12 42 10 0 12 12 75 78 1 75 81 2 60 69 14 54 60 16 54 75 10 48 54 18 117 120 1 117 123 2 102 105 1 102 108 2 93 102 20 87 93 16 87 117 10 81 87 18 165 168 1 165 171 2 135 141 6 135 153 6 129 135 9 129 165 10 123 129 18 207 210 1 207 213 2 183 189 6 183 201 7 177 183 9 177 207 10 171 177 18 255 258 1 255 261 2 225 231 6 225 243 6 219 225 9 219 255 10 213 219 18 297 300 1 297 303 2 273 279 6 273 291 7 267 273 9 267 297 10 261 267 18 345 348 1 345 351 2 315 321 6 315 333 6 309 315 9 309 345 10 303 309 18 378 381 1 378 384 2 363 372 14 357 363 16 357 378 10 351 357 18 414 417 1 414 420 2 405 408 22 405 411 22 396 405 23 390 396 16 390 414 10 384 390 18 480 483 1 480 486 2 459 468 25 450 459 27 441 450 27 432 441 27 426 432 28 426 480 10 420 426 18 516 519 1 516 522 2 507 510 22 507 513 22 498 507 23 492 498 16 492 516 10 486 492 18 564 567 1 564 570 2 534 540 6 534 552 6 528 534 9 528 564 10 522 528 18 621 624 1 621 627 2 591 597 6 591 609 6 582 591 29 576 582 16 576 621 10 570 576 18 678 681 1 678 684 2 648 654 6 648 666 6 639 648 29 633 639 16 633 678 10 627 633 18 723 726 1 723 729 2 714 717 22 714 720 22 705 714 23 696 705 30 690 696 16 690 723 10 684 690 18 771 774 1 771 777 2 741 747 6 741 759 6 735 741 9 735 771 10 729 735 18 822 825 1 822 828 2 807 810 1 807 813 2 798 807 20 789 798 30 783 789 16 783 822 10 777 783 18 855 858 1 855 861 2 840 849 32 834 840 16 834 855 10 828 834 18 927 930 1 927 933 2 906 909 34 906 918 34 900 906 34 891 900 36 882 891 27 873 882 27 867 873 28 867 927 10 861 867 18 999 1002 1 999 1005 2 990 996 38 984 990 39 978 984 39 972 978 39 969 972 40 969 996 41 963 969 43 957 963 45 954 957 46 954 996 47 945 954 48 939 945 49 939 999 10 933 939 18 1044 1047 1 1044 1050 2 1035 1038 22 1035 1041 22 1026 1035 23 1017 1026 30 1011 1017 16 1011 1044 10 1005 1011 18 1089 1092 1 1089 1095 2 1080 1083 22 1080 1086 22 1071 1080 23 1062 1071 30 1056 1062 16 1056 1089 10 1050 1056 18 1146 1149 1 1146 1152 2 1116 1122 6 1116 1134 6 1107 1116 29 1101 1107 16 1101 1146 10 1095 1101 18 1203 1206 1 1203 1209 2 1173 1179 6 1173 1191 6 1164 1173 29 1158 1164 16 1158 1203 10 1152 1158 18 1254 1257 1 1254 1260 2 1239 1242 51 1230 1239 52 1221 1230 30 1215 1221 16 1215 1254 10 1209 1215 18 1296 1299 1 1296 1302 2 1272 1278 6 1272 1290 7 1266 1272 9 1266 1296 10 1260 1266 18 1368 1371 1 1368 1374 2 1347 1350 34 1347 1359 34 1341 1347 34 1332 1341 36 1323 1332 27 1314 1323 27 1308 1314 28 1308 1368 10 1302 1308 18 1416 1419 1 1416 1422 2 1386 1392 6 1386 1404 6 1380 1386 9 1380 1416 10 1374 1380 18 1476 1479 1 1476 1482 2 1464 1470 39 1458 1464 39 1452 1458 39 1446 1452 39 1443 1446 39 1443 1470 39 1434 1443 53 1428 1434 49 1428 1476 10 1422 1428 18 1512 1515 1 1512 1518 2 1503 1506 22 1503 1509 22 1494 1503 23 1488 1494 16 1488 1512 10 1482 1488 18 1542 1545 1 1542 1548 2 1524 1530 49 1524 1542 10 1518 1524 18 1599 1602 1 1599 1605 2 1578 1587 54 1560 1566 6 1560 1578 29 1554 1560 9 1554 1599 10 1548 1554 18 1665 1668 1 1665 1671 2 1644 1653 25 1635 1644 27 1626 1635 27 1617 1626 27 1611 1617 28 1611 1665 10 1605 1611 18 1698 1701 1 1698 1704 2 1683 1692 14 1677 1683 16 1677 1698 10 1671 1677 18 1755 1758 1 1755 1761 2 1725 1731 6 1725 1743 6 1716 1725 29 1710 1716 16 1710 1755 10 1704 1710 18 1809 1812 1 1809 1815 2 1797 1803 45 1791 1797 56 1785 1791 56 1782 1785 57 1782 1803 58 1773 1782 59 1767 1773 49 1767 1809 10 1761 1767 18 1866 1869 1 1866 1872 2 1836 1842 6 1836 1854 6 1827 1836 29 1821 1827 16 1821 1866 10 1815 1821 18 1902 1905 1 1902 1908 2 1893 1896 22 1893 1899 22 1884 1893 23 1878 1884 16 1878 1902 10 1872 1878 18 1950 1953 1 1950 1956 2 1920 1926 6 1920 1938 6 1914 1920 9 1914 1950 10 1908 1914 18 2007 2010 1 2007 2013 2 1977 1983 6 1977 1995 6 1968 1977 29 1962 1968 16 1962 2007 10 1956 1962 18 2040 2043 1 2040 2046 2 2025 2034 14 2019 2025 16 2019 2040 10 2013 2019 18 2088 2091 1 2088 2094 2 2058 2064 6 2058 2076 6 2052 2058 9 2052 2088 10 2046 2052 18 2139 2142 1 2139 2145 2 2124 2127 1 2124 2130 2 2115 2124 20 2106 2115 30 2100 2106 16 2100 2139 10 2094 2100 18 2169 2172 1 2169 2175 2 2151 2157 49 2151 2169 10 2145 2151 18 2202 2205 1 2202 2208 2 2187 2196 14 2181 2187 16 2181 2202 10 2175 2181 18 2232 2235 1 2232 2238 2 2214 2220 49 2214 2232 10 2208 2214 18 2274 2277 1 2274 2280 2 2268 2274 10 2259 2268 49 2250 2259 60 2241 2250 60 2238 2241 61 2238 2268 18 2310 2313 1 2310 2316 2 2301 2304 22 2301 2307 22 2292 2301 23 2286 2292 16 2286 2310 10 2280 2286 18 2331 2334 1 2331 2337 2 2322 2331 10 2316 2322 18 2391 2394 1 2391 2397 2 2379 2385 39 2373 2379 39 2367 2373 39 2361 2367 39 2358 2361 39 2358 2385 39 2349 2358 53 2343 2349 49 2343 2391 10 2337 2343 18 2442 2445 1 2442 2448 2 2427 2430 51 2418 2427 52 2409 2418 30 2403 2409 16 2403 2442 10 2397 2403 18 2463 2466 1 2463 2469 2 2454 2463 10 2448 2454 18 2520 2523 1 2520 2526 2 2490 2496 6 2490 2508 6 2481 2490 29 2475 2481 16 2475 2520 10 2469 2475 18 2586 2589 1 2586 2592 2 2565 2574 25 2556 2565 27 2547 2556 27 2538 2547 27 2532 2538 28 2532 2586 10 2526 2532 18 2643 2646 1 2643 2649 2 2622 2631 54 2604 2610 6 2604 2622 29 2598 2604 9 2598 2643 10 2592 2598 18 2715 2718 1 2715 2721 2 2694 2697 34 2694 2706 34 2688 2694 34 2679 2688 36 2670 2679 27 2661 2670 27 2655 2661 28 2655 2715 10 2649 2655 18 2745 2748 1 2745 2751 2 2727 2733 49 2727 2745 10 2721 2727 18 2796 2799 1 2796 2802 2 2781 2784 1 2781 2787 2 2772 2781 20 2763 2772 30 2757 2763 16 2757 2796 10 2751 2757 18 2856 2859 1 2856 2862 2 2844 2850 39 2838 2844 39 2832 2838 39 2826 2832 39 2823 2826 39 2823 2850 39 2814 2823 53 2808 2814 49 2808 2856 10 2802 2808 18 2886 2889 1 2886 2892 2 2868 2874 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3321 3342 10 3315 3321 18 3387 3390 1 3387 3393 2 3378 3381 22 3378 3384 22 3369 3378 23 3360 3369 30 3354 3360 16 3354 3387 10 3348 3354 18 3417 3420 1 3417 3423 2 3399 3405 49 3399 3417 10 3393 3399 18 3474 3477 1 3474 3480 2 3444 3450 6 3444 3462 6 3435 3444 29 3429 3435 16 3429 3474 10 3423 3429 18 3546 3549 1 3546 3552 2 3525 3528 34 3525 3537 34 3519 3525 34 3510 3519 36 3501 3510 27 3492 3501 27 3486 3492 28 3486 3546 10 3480 3486 18 3612 3615 1 3612 3618 2 3591 3600 25 3582 3591 27 3573 3582 27 3564 3573 27 3558 3564 28 3558 3612 10 3552 3558 18 3642 3645 1 3642 3648 2 3624 3630 49 3624 3642 10 3618 3624 18 3699 3702 62 3699 3705 62 3678 3687 54 3660 3666 6 3660 3678 29 3654 3660 9 3654 3699 10 3648 3654 18 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 42 48 51 2 30 24 33 4 27 24 30 4 27 24 33 4 21 18 24 6 21 18 36 7 18 24 27 9 18 24 30 9 18 24 33 9 18 36 39 10 15 12 18 11 15 12 42 12 12 18 21 13 9 0 12 18 6 0 9 19 6 0 12 18 3 0 6 19 3 0 9 19 3 0 12 18 0 12 15 20 75 81 84 2 66 60 69 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2562 54 2544 2538 2547 54 2541 2538 2544 55 2541 2538 2547 54 2538 2547 2550 54 2538 2547 2553 54 2535 2532 2538 60 2535 2532 2586 28 2532 2538 2541 61 2532 2538 2544 61 2529 2526 2532 31 2526 2532 2535 32 2643 2649 2652 2 2637 2631 2640 4 2634 2631 2637 4 2634 2631 2640 4 2628 2622 2631 120 2625 2622 2628 37 2625 2622 2631 120 2622 2631 2634 121 2622 2631 2637 121 2622 2631 2640 121 2616 2610 2619 4 2613 2610 2616 4 2613 2610 2619 4 2607 2604 2610 43 2607 2604 2622 65 2604 2610 2613 9 2604 2610 2616 9 2604 2610 2619 9 2604 2622 2625 64 2604 2622 2628 64 2601 2598 2604 44 2601 2598 2643 28 2598 2604 2607 45 2595 2592 2598 31 2592 2598 2601 32 2715 2721 2724 2 2709 2706 2712 75 2700 2697 2703 75 2694 2697 2700 77 2694 2697 2703 77 2694 2706 2709 77 2694 2706 2712 77 2691 2688 2694 77 2685 2679 2688 78 2682 2679 2685 79 2682 2679 2688 78 2679 2688 2691 80 2676 2670 2679 54 2673 2670 2676 55 2673 2670 2679 54 2670 2679 2682 82 2670 2679 2685 82 2667 2661 2670 54 2664 2661 2667 55 2664 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108 2805 2802 2808 31 2802 2808 2811 32 2886 2892 2895 2 2880 2874 2883 4 2877 2874 2880 4 2877 2874 2883 4 2871 2868 2874 107 2871 2868 2886 28 2868 2874 2877 108 2868 2874 2880 108 2868 2874 2883 108 2865 2862 2868 31 2862 2868 2871 32 2907 2913 2916 2 2904 2898 2907 28 2901 2898 2904 145 2901 2898 2907 28 2895 2892 2898 31 2892 2898 2901 32 2892 2898 2904 32 2940 2946 2949 2 2931 2925 2934 23 2928 2925 2931 24 2928 2925 2934 23 2925 2934 2937 26 2922 2919 2925 27 2922 2919 2940 28 2919 2925 2928 29 2919 2925 2931 29 2916 2913 2919 31 2913 2919 2922 32 2961 2967 2970 2 2958 2952 2961 28 2955 2952 2958 145 2955 2952 2961 28 2949 2946 2952 31 2946 2952 2955 32 2946 2952 2958 32 2991 2997 3000 2 2985 2979 2988 4 2982 2979 2985 4 2982 2979 2988 4 2976 2973 2979 107 2976 2973 2991 28 2973 2979 2982 108 2973 2979 2985 108 2973 2979 2988 108 2970 2967 2973 31 2967 2973 2976 32 3039 3045 3048 2 3033 3027 3036 4 3030 3027 3033 4 3030 3027 3036 4 3021 3015 3024 4 3018 3015 3021 4 3018 3015 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3186 85 3180 3186 3189 85 3177 3174 3180 85 3174 3180 3183 85 3171 3174 3177 89 3168 3165 3171 92 3162 3159 3165 95 3159 3165 3168 97 3156 3159 3162 99 3153 3147 3156 103 3150 3147 3153 4 3150 3147 3156 103 3144 3141 3147 107 3144 3141 3201 28 3141 3147 3150 108 3141 3147 3153 108 3138 3135 3141 31 3135 3141 3144 32 3252 3258 3261 2 3246 3240 3249 111 3243 3240 3246 111 3243 3240 3249 111 3237 3240 3243 112 3237 3240 3246 112 3237 3240 3249 112 3234 3228 3237 113 3231 3228 3234 24 3231 3228 3237 113 3225 3219 3228 68 3222 3219 3225 37 3222 3219 3228 68 3219 3228 3231 115 3219 3228 3234 115 3216 3213 3219 27 3216 3213 3252 28 3213 3219 3222 40 3213 3219 3225 40 3210 3207 3213 31 3207 3213 3216 32 3309 3315 3318 2 3303 3297 3306 4 3300 3297 3303 4 3300 3297 3306 4 3294 3288 3297 120 3291 3288 3294 37 3291 3288 3297 120 3288 3297 3300 121 3288 3297 3303 121 3288 3297 3306 121 3282 3276 3285 4 3279 3276 3282 4 3279 3276 3285 4 3273 3270 3276 43 3273 3270 3288 65 3270 3276 3279 9 3270 3276 3282 9 3270 3276 3285 9 3270 3288 3291 64 3270 3288 3294 64 3267 3264 3270 44 3267 3264 3309 28 3264 3270 3273 45 3261 3258 3264 31 3258 3264 3267 32 3342 3348 3351 2 3333 3327 3336 23 3330 3327 3333 24 3330 3327 3336 23 3327 3336 3339 26 3324 3321 3327 27 3324 3321 3342 28 3321 3327 3330 29 3321 3327 3333 29 3318 3315 3321 31 3315 3321 3324 32 3387 3393 3396 2 3375 3369 3378 48 3372 3369 3375 37 3372 3369 3378 48 3366 3360 3369 68 3363 3360 3366 37 3363 3360 3369 68 3360 3369 3372 68 3360 3369 3375 68 3357 3354 3360 27 3357 3354 3387 28 3354 3360 3363 40 3354 3360 3366 40 3351 3348 3354 31 3348 3354 3357 32 3417 3423 3426 2 3411 3405 3414 4 3408 3405 3411 4 3408 3405 3414 4 3402 3399 3405 107 3402 3399 3417 28 3399 3405 3408 108 3399 3405 3411 108 3399 3405 3414 108 3396 3393 3399 31 3393 3399 3402 32 3474 3480 3483 2 3468 3462 3471 4 3465 3462 3468 4 3465 3462 3471 4 3456 3450 3459 4 3453 3450 3456 4 3453 3450 3459 4 3447 3444 3450 43 3447 3444 3462 43 3444 3450 3453 9 3444 3450 3456 9 3444 3450 3459 9 3444 3462 3465 9 3444 3462 3468 9 3444 3462 3471 9 3441 3435 3444 64 3438 3435 3441 37 3438 3435 3444 64 3435 3444 3447 65 3432 3429 3435 27 3432 3429 3474 28 3429 3435 3438 40 3429 3435 3441 40 3426 3423 3429 31 3423 3429 3432 32 3546 3552 3555 2 3540 3537 3543 75 3531 3528 3534 75 3525 3528 3531 77 3525 3528 3534 77 3525 3537 3540 77 3525 3537 3543 77 3522 3519 3525 77 3516 3510 3519 78 3513 3510 3516 79 3513 3510 3519 78 3510 3519 3522 80 3507 3501 3510 54 3504 3501 3507 55 3504 3501 3510 54 3501 3510 3513 82 3501 3510 3516 82 3498 3492 3501 54 3495 3492 3498 55 3495 3492 3501 54 3492 3501 3504 54 3492 3501 3507 54 3489 3486 3492 60 3489 3486 3546 28 3486 3492 3495 61 3486 3492 3498 61 3483 3480 3486 31 3480 3486 3489 32 3612 3618 3621 2 3606 3600 3609 19 3603 3600 3606 19 3603 3600 3609 19 3597 3591 3600 51 3594 3591 3597 52 3594 3591 3600 51 3591 3600 3603 53 3591 3600 3606 53 3591 3600 3609 53 3588 3582 3591 54 3585 3582 3588 55 3585 3582 3591 54 3582 3591 3594 56 3582 3591 3597 56 3579 3573 3582 54 3576 3573 3579 55 3576 3573 3582 54 3573 3582 3585 54 3573 3582 3588 54 3570 3564 3573 54 3567 3564 3570 55 3567 3564 3573 54 3564 3573 3576 54 3564 3573 3579 54 3561 3558 3564 60 3561 3558 3612 28 3558 3564 3567 61 3558 3564 3570 61 3555 3552 3558 31 3552 3558 3561 32 3642 3648 3651 2 3636 3630 3639 4 3633 3630 3636 4 3633 3630 3639 4 3627 3624 3630 107 3627 3624 3642 28 3624 3630 3633 108 3624 3630 3636 108 3624 3630 3639 108 3621 3618 3624 31 3618 3624 3627 32 3693 3687 3696 4 3690 3687 3693 4 3690 3687 3696 4 3684 3678 3687 120 3681 3678 3684 37 3681 3678 3687 120 3678 3687 3690 121 3678 3687 3693 121 3678 3687 3696 121 3672 3666 3675 4 3669 3666 3672 4 3669 3666 3675 4 3663 3660 3666 43 3663 3660 3678 65 3660 3666 3669 9 3660 3666 3672 9 3660 3666 3675 9 3660 3678 3681 64 3660 3678 3684 64 3657 3654 3660 44 3657 3654 3699 28 3654 3660 3663 45 3651 3648 3654 31 3648 3654 3657 32 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 45 42 48 1 42 48 54 3 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1173 1191 42 1164 1158 1203 25 1164 1173 1179 66 1164 1173 1191 66 1158 1164 1173 67 1158 1203 1206 16 1158 1203 1209 17 1152 1158 1164 33 1152 1158 1203 34 1257 1254 1260 1 1254 1260 1266 3 1230 1239 1242 114 1221 1215 1254 25 1221 1230 1239 116 1215 1221 1230 70 1215 1254 1257 16 1215 1254 1260 17 1209 1215 1221 33 1209 1215 1254 34 1299 1296 1302 1 1296 1302 1308 3 1278 1272 1290 5 1272 1266 1296 8 1266 1272 1278 14 1266 1272 1290 15 1266 1296 1299 16 1266 1296 1302 17 1260 1266 1272 46 1260 1266 1296 34 1371 1368 1374 1 1368 1374 1380 3 1350 1347 1359 76 1341 1347 1350 76 1341 1347 1359 76 1332 1341 1347 81 1323 1332 1341 83 1314 1308 1368 59 1314 1323 1332 58 1308 1314 1323 62 1308 1368 1371 16 1308 1368 1374 17 1302 1308 1314 63 1302 1308 1368 34 1419 1416 1422 1 1416 1422 1428 3 1392 1386 1404 42 1386 1380 1416 8 1380 1386 1392 14 1380 1386 1404 14 1380 1416 1419 16 1380 1416 1422 17 1374 1380 1386 46 1374 1380 1416 34 1479 1476 1482 1 1476 1482 1488 3 1458 1464 1470 87 1452 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2208 1 2202 2208 2214 3 2187 2181 2202 25 2181 2187 2196 30 2181 2202 2205 16 2181 2202 2208 17 2175 2181 2187 33 2175 2181 2202 34 2235 2232 2238 1 2232 2238 2241 137 2232 2238 2268 3 2220 2214 2232 104 2214 2232 2235 16 2214 2232 2238 17 2208 2214 2220 110 2208 2214 2232 34 2277 2274 2280 1 2274 2280 2286 3 2268 2274 2277 16 2268 2274 2280 17 2259 2268 2274 104 2250 2259 2268 139 2241 2238 2268 141 2241 2250 2259 142 2238 2241 2250 144 2238 2268 2259 110 2238 2268 2274 34 2313 2310 2316 1 2310 2316 2322 3 2304 2301 2307 47 2292 2286 2310 25 2292 2301 2304 49 2292 2301 2307 49 2286 2292 2301 50 2286 2310 2313 16 2286 2310 2316 17 2280 2286 2292 33 2280 2286 2310 34 2334 2331 2337 1 2331 2337 2343 3 2322 2331 2334 16 2322 2331 2337 17 2316 2322 2331 34 2394 2391 2397 1 2391 2397 2403 3 2373 2379 2385 87 2367 2373 2379 87 2361 2358 2385 87 2361 2367 2373 87 2358 2361 2367 87 2358 2385 2379 87 2349 2343 2391 104 2349 2358 2361 118 2349 2358 2385 118 2343 2349 2358 119 2343 2391 2394 16 2343 2391 2397 17 2337 2343 2349 110 2337 2343 2391 34 2445 2442 2448 1 2442 2448 2454 3 2418 2427 2430 114 2409 2403 2442 25 2409 2418 2427 116 2403 2409 2418 70 2403 2442 2445 16 2403 2442 2448 17 2397 2403 2409 33 2397 2403 2442 34 2466 2463 2469 1 2463 2469 2475 3 2454 2463 2466 16 2454 2463 2469 17 2448 2454 2463 34 2523 2520 2526 1 2520 2526 2532 3 2496 2490 2508 42 2481 2475 2520 25 2481 2490 2496 66 2481 2490 2508 66 2475 2481 2490 67 2475 2520 2523 16 2475 2520 2526 17 2469 2475 2481 33 2469 2475 2520 34 2589 2586 2592 1 2586 2592 2598 3 2556 2565 2574 57 2547 2556 2565 58 2538 2532 2586 59 2538 2547 2556 58 2532 2538 2547 62 2532 2586 2589 16 2532 2586 2592 17 2526 2532 2538 63 2526 2532 2586 34 2646 2643 2649 1 2643 2649 2655 3 2610 2604 2622 66 2604 2598 2643 8 2604 2622 2631 122 2598 2604 2610 14 2598 2604 2622 123 2598 2643 2646 16 2598 2643 2649 17 2592 2598 2604 46 2592 2598 2643 34 2718 2715 2721 1 2715 2721 2727 3 2697 2694 2706 76 2688 2694 2697 76 2688 2694 2706 76 2679 2688 2694 81 2670 2679 2688 83 2661 2655 2715 59 2661 2670 2679 58 2655 2661 2670 62 2655 2715 2718 16 2655 2715 2721 17 2649 2655 2661 63 2649 2655 2715 34 2748 2745 2751 1 2745 2751 2757 3 2733 2727 2745 104 2727 2745 2748 16 2727 2745 2751 17 2721 2727 2733 110 2721 2727 2745 34 2799 2796 2802 1 2796 2802 2808 3 2784 2781 2787 1 2772 2781 2784 38 2772 2781 2787 39 2763 2757 2796 25 2763 2772 2781 71 2757 2763 2772 70 2757 2796 2799 16 2757 2796 2802 17 2751 2757 2763 33 2751 2757 2796 34 2859 2856 2862 1 2856 2862 2868 3 2838 2844 2850 87 2832 2838 2844 87 2826 2823 2850 87 2826 2832 2838 87 2823 2826 2832 87 2823 2850 2844 87 2814 2808 2856 104 2814 2823 2826 118 2814 2823 2850 118 2808 2814 2823 119 2808 2856 2859 16 2808 2856 2862 17 2802 2808 2814 110 2802 2808 2856 34 2889 2886 2892 1 2886 2892 2898 3 2874 2868 2886 104 2868 2886 2889 16 2868 2886 2892 17 2862 2868 2874 110 2862 2868 2886 34 2910 2907 2913 1 2907 2913 2919 3 2898 2907 2910 16 2898 2907 2913 17 2892 2898 2907 34 2943 2940 2946 1 2940 2946 2952 3 2925 2919 2940 25 2919 2925 2934 30 2919 2940 2943 16 2919 2940 2946 17 2913 2919 2925 33 2913 2919 2940 34 2964 2961 2967 1 2961 2967 2973 3 2952 2961 2964 16 2952 2961 2967 17 2946 2952 2961 34 2994 2991 2997 1 2991 2997 3003 3 2979 2973 2991 104 2973 2991 2994 16 2973 2991 2997 17 2967 2973 2979 110 2967 2973 2991 34 3042 3039 3045 1 3039 3045 3051 3 3015 3009 3027 42 3009 3003 3039 8 3003 3009 3015 14 3003 3009 3027 14 3003 3039 3042 16 3003 3039 3045 17 2997 3003 3009 46 2997 3003 3039 34 3090 3087 3093 1 3087 3093 3096 137 3087 3093 3123 3 3063 3057 3075 42 3057 3051 3087 8 3051 3057 3063 14 3051 3057 3075 14 3051 3087 3090 16 3051 3087 3093 17 3045 3051 3057 46 3045 3051 3087 34 3132 3129 3135 1 3129 3135 3141 3 3123 3129 3132 16 3123 3129 3135 17 3114 3123 3129 104 3105 3114 3123 139 3096 3093 3123 141 3096 3105 3114 142 3093 3096 3105 144 3093 3123 3114 110 3093 3123 3129 34 3204 3201 3207 1 3201 3207 3213 3 3186 3192 3198 86 3180 3186 3192 87 3174 3171 3198 88 3174 3180 3186 87 3171 3174 3180 90 3171 3198 3192 91 3165 3171 3174 93 3165 3171 3198 94 3159 3156 3198 96 3159 3165 3171 98 3156 3159 3165 100 3156 3198 3171 101 3156 3198 3192 102 3147 3141 3201 104 3147 3156 3159 105 3147 3156 3198 106 3141 3147 3156 109 3141 3201 3204 16 3141 3201 3207 17 3135 3141 3147 110 3135 3141 3201 34 3255 3252 3258 1 3252 3258 3264 3 3228 3237 3240 114 3219 3213 3252 25 3219 3228 3237 116 3213 3219 3228 70 3213 3252 3255 16 3213 3252 3258 17 3207 3213 3219 33 3207 3213 3252 34 3312 3309 3315 1 3309 3315 3321 3 3276 3270 3288 66 3270 3264 3309 8 3270 3288 3297 122 3264 3270 3276 14 3264 3270 3288 123 3264 3309 3312 16 3264 3309 3315 17 3258 3264 3270 46 3258 3264 3309 34 3345 3342 3348 1 3342 3348 3354 3 3327 3321 3342 25 3321 3327 3336 30 3321 3342 3345 16 3321 3342 3348 17 3315 3321 3327 33 3315 3321 3342 34 3390 3387 3393 1 3387 3393 3399 3 3381 3378 3384 47 3369 3378 3381 49 3369 3378 3384 49 3360 3354 3387 25 3360 3369 3378 69 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146 3666 3660 3678 66 3660 3654 3699 8 3660 3678 3687 122 3654 3660 3666 14 3654 3660 3678 123 3654 3699 3702 147 3654 3699 3705 147 3648 3654 3660 46 3648 3654 3699 34 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 45 42 48 51 1 45 42 -48 51 2 42 48 54 57 3 33 24 18 36 14 33 24 -18 36 15 30 24 18 36 14 30 24 -18 36 15 27 24 18 36 14 27 24 -18 36 15 24 18 36 39 20 24 18 -36 39 21 24 18 -36 39 22 24 18 -36 39 23 21 18 12 42 24 21 18 24 27 24 21 18 24 30 24 21 18 24 33 24 21 18 36 39 25 15 12 18 21 24 15 12 18 24 24 15 12 18 36 24 15 12 42 45 3 15 12 42 48 3 12 18 24 27 29 12 18 24 30 29 12 18 24 33 29 12 18 36 39 30 12 18 -36 39 31 12 18 -36 39 22 12 18 -36 39 32 12 42 48 51 2 9 0 12 15 24 9 0 12 18 24 9 0 12 42 24 6 0 12 15 24 6 0 12 18 24 6 0 12 42 24 3 0 12 15 24 3 0 12 18 24 3 0 12 42 24 0 12 18 21 24 78 75 81 84 1 78 75 -81 84 2 75 81 87 90 3 66 60 54 75 24 66 60 69 72 25 63 60 54 75 24 63 60 69 72 25 57 54 60 63 24 57 54 60 66 24 57 54 60 69 14 57 54 -60 69 15 57 54 75 78 43 57 54 -75 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693 690 723 729 3 690 696 705 708 29 690 696 705 711 29 690 723 729 732 2 687 684 690 693 3 687 684 690 696 3 687 684 690 723 3 684 690 696 699 24 684 690 696 702 24 774 771 777 780 1 774 771 -777 780 2 771 777 783 786 3 756 747 741 759 29 753 747 741 759 29 750 747 741 759 29 747 741 759 762 29 747 741 759 765 29 747 741 759 768 29 744 741 735 771 24 744 741 747 750 66 744 741 747 753 66 744 741 747 756 66 744 741 759 762 66 744 741 759 765 66 744 741 759 768 66 738 735 741 744 24 738 735 741 747 24 738 735 741 759 24 738 735 771 774 43 738 735 -771 774 3 738 735 -771 774 44 738 735 771 777 3 735 741 747 750 29 735 741 747 753 29 735 741 747 756 29 735 741 759 762 29 735 741 759 765 29 735 741 759 768 29 735 771 777 780 2 732 729 735 738 3 732 729 735 741 3 732 729 735 771 3 729 735 741 744 24 825 822 828 831 1 825 822 -828 831 2 822 828 834 837 3 810 807 813 816 1 810 807 -813 816 2 810 807 813 819 1 810 807 -813 819 2 804 798 807 810 43 804 798 -807 810 3 804 798 -807 810 44 804 798 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24 1059 1056 1062 1068 24 1059 1056 1062 1071 24 1059 1056 1089 1092 43 1059 1056 -1089 1092 3 1059 1056 -1089 1092 44 1059 1056 1089 1095 3 1056 1062 1071 1074 29 1056 1062 1071 1077 29 1056 1089 1095 1098 2 1053 1050 1056 1059 3 1053 1050 1056 1062 3 1053 1050 1056 1089 3 1050 1056 1062 1065 24 1050 1056 1062 1068 24 1149 1146 1152 1155 1 1149 1146 -1152 1155 2 1146 1152 1158 1161 3 1131 1122 1116 1134 29 1128 1122 1116 1134 29 1125 1122 1116 1134 29 1122 1116 1134 1137 29 1122 1116 1134 1140 29 1122 1116 1134 1143 29 1119 1116 1122 1125 66 1119 1116 1122 1128 66 1119 1116 1122 1131 66 1119 1116 1134 1137 66 1119 1116 1134 1140 66 1119 1116 1134 1143 66 1113 1107 1101 1146 24 1113 1107 1116 1119 66 1113 1107 1116 1122 29 1113 1107 1116 1134 29 1110 1107 1101 1146 24 1110 1107 1116 1119 66 1110 1107 1116 1122 29 1110 1107 1116 1134 29 1107 1116 1122 1125 29 1107 1116 1122 1128 29 1107 1116 1122 1131 29 1107 1116 1134 1137 29 1107 1116 1134 1140 29 1107 1116 1134 1143 29 1104 1101 1107 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982 983 984 985 986 987 988 983 984 985 984 985 986 987 988 989 990 985 986 987 988 986 987 988 989 990 991 992 987 988 989 990 988 989 990 989 990 991 992 993 994 998 990 991 992 991 992 993 994 995 996 997 998 999 1000 992 993 994 998 993 994 995 996 997 998 999 1000 1001 1002 994 995 996 997 998 999 1000 995 996 997 998 999 1000 996 997 998 997 998 998 999 1000 1001 1002 1003 1004 1014 1000 1001 1002 1001 1002 1003 1004 1005 1006 1010 1014 1015 1016 1002 1003 1004 1014 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1004 1005 1006 1010 1014 1015 1016 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1006 1007 1008 1009 1010 1011 1012 1013 1014 1007 1008 1009 1010 1011 1012 1013 1014 1008 1009 1010 1009 1010 1010 1011 1012 1013 1014 1012 1013 1013 0 1015 1016 1017 1018 1019 1020 1030 1016 1017 1018 1017 1018 1019 1020 1021 1022 1026 1030 1031 1032 1018 1019 1020 1030 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1042 1020 1021 1022 1026 1030 1031 1032 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1022 1023 1024 1025 1026 1027 1028 1029 1030 1023 1024 1025 1026 1027 1028 1029 1030 1024 1025 1026 1025 1026 1026 1027 1028 1029 1030 1028 1029 1029 0 1031 1032 1033 1034 1035 1036 1039 1042 1043 1044 1032 1033 1042 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1035 1036 1037 1038 1039 1042 1036 1037 1038 1039 1042 1037 1038 1039 1040 1041 1042 1043 1044 1038 1039 1040 1041 1042 1039 1040 1041 1042 1040 1041 1042 1043 1044 1045 1046 1041 1042 1043 1044 1042 1043 1044 1043 1044 1045 1046 1047 1048 1044 1045 1046 1045 1046 1047 1048 1049 1050 1068 1046 1047 1048 1047 1048 1049 1050 1051 1052 1053 1068 1069 1070 1048 1049 1050 1068 1049 1050 1051 1052 1053 1054 1067 1068 1069 1070 1071 1072 1050 1051 1052 1053 1068 1069 1070 1051 1052 1053 1054 1055 1056 1058 1065 1067 1068 1069 1070 1052 1053 1054 1067 1068 1053 1054 1067 1068 1054 1055 1056 1057 1058 1059 1063 1065 1066 1067 1068 1055 1056 1057 1058 1059 1065 1067 1056 1057 1058 1067 1057 1058 1059 1060 1061 1065 1067 1058 1059 1067 1059 1060 1061 1062 1063 1065 1066 1067 1060 1061 1062 1063 1064 1065 1067 1061 1062 1063 1067 1062 1063 1064 1065 1066 1067 1063 1064 1065 1064 1065 1066 1067 1065 1066 1067 1066 1067 1067 0 1069 1070 1071 1072 1073 1074 1085 1070 1071 1072 1071 1072 1073 1074 1075 1076 1077 1085 1086 1087 1072 1073 1074 1085 1073 1074 1075 1076 1077 1078 1079 1080 1085 1086 1087 1088 1089 1074 1075 1076 1077 1085 1086 1087 1075 1076 1077 1078 1079 1080 1081 1085 1086 1087 1076 1077 1078 1079 1080 1085 1077 1078 1079 1080 1085 1078 1079 1080 1081 1082 1083 1084 1085 1079 1080 1081 1080 1081 1081 1082 1083 1084 1082 1083 1084 1083 1084 1084 0 1086 1087 1088 1089 1090 1091 1104 1087 1088 1089 1088 1089 1090 1091 1092 1093 1097 1104 1105 1106 1089 1090 1091 1104 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1104 1105 1106 1107 1108 1091 1092 1093 1097 1104 1105 1106 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1093 1094 1095 1096 1097 1098 1099 1100 1104 1094 1095 1096 1097 1098 1099 1100 1104 1095 1096 1097 1096 1097 1097 1098 1099 1100 1101 1102 1103 1104 1099 1100 1101 1102 1103 1100 1101 1102 1103 1101 1102 1103 1102 1103 1103 0 1105 1106 1107 1108 1109 1110 1115 1106 1107 1108 1107 1108 1109 1110 1111 1112 1113 1115 1116 1117 1108 1109 1110 1115 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1110 1111 1112 1113 1115 1116 1117 1111 1112 1113 1114 1115 1116 1117 1112 1113 1114 1115 1113 1114 1115 1114 1115 0 1116 1117 1118 1119 1120 1121 1130 1117 1118 1119 1118 1119 1120 1121 1122 1123 1124 1130 1131 1132 1119 1120 1121 1130 1120 1121 1122 1123 1124 1125 1126 1127 1130 1131 1132 1133 1134 1121 1122 1123 1124 1130 1131 1132 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1123 1124 1125 1126 1127 1130 1124 1125 1126 1127 1130 1125 1126 1127 1128 1129 1130 1126 1127 1128 1129 1127 1128 1129 1128 1129 1129 0 1131 1132 1133 1134 1135 1136 1140 1132 1133 1134 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1134 1135 1136 1140 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1136 1137 1138 1139 1140 1141 1142 1137 1138 1139 1140 1141 1142 1138 1139 1140 1139 1140 1140 1141 1142 1143 1144 1145 1146 1159 1142 1143 1144 1143 1144 1145 1146 1147 1148 1149 1159 1160 1161 1144 1145 1146 1159 1145 1146 1147 1148 1149 1150 1151 1155 1159 1160 1161 1162 1163 1146 1147 1148 1149 1159 1160 1161 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1148 1149 1150 1151 1155 1159 1149 1150 1151 1155 1159 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1151 1152 1153 1154 1155 1156 1157 1158 1152 1153 1154 1155 1156 1157 1158 1153 1154 1155 1154 1155 1155 1156 1157 1158 1157 1158 1158 0 1160 1161 1162 1163 1164 1165 1183 1161 1162 1163 1162 1163 1164 1165 1166 1167 1168 1183 1184 1185 1163 1164 1165 1183 1164 1165 1166 1167 1168 1169 1170 1171 1183 1184 1185 1186 1187 1165 1166 1167 1168 1183 1184 1185 1166 1167 1168 1169 1170 1171 1172 1173 1174 1183 1184 1185 1167 1168 1169 1170 1171 1183 1168 1169 1170 1171 1183 1169 1170 1171 1172 1173 1174 1175 1176 1183 1170 1171 1172 1173 1174 1171 1172 1173 1174 1172 1173 1174 1175 1176 1177 1180 1173 1174 1175 1176 1174 1175 1176 1175 1176 1177 1178 1179 1180 1181 1182 1176 1177 1180 1177 1178 1179 1180 1181 1182 1178 1179 1180 1181 1182 1179 1180 1180 1181 1182 1182 0 1184 1185 1186 1187 1188 1189 1205 1185 1186 1187 1186 1187 1188 1189 1190 1191 1192 1205 1206 1207 1187 1188 1189 1205 1188 1189 1190 1191 1192 1193 1194 1195 1205 1206 1207 1208 1209 1189 1190 1191 1192 1205 1206 1207 1190 1191 1192 1193 1194 1195 1196 1197 1198 1205 1206 1207 1191 1192 1193 1194 1195 1205 1192 1193 1194 1195 1205 1193 1194 1195 1196 1197 1198 1199 1200 1201 1205 1194 1195 1196 1197 1198 1195 1196 1197 1198 1196 1197 1198 1199 1200 1201 1202 1203 1204 1197 1198 1199 1200 1201 1198 1199 1200 1201 1199 1200 1201 1202 1203 1204 1200 1201 1202 1203 1204 1201 1202 1203 1204 1202 1203 1204 1203 1204 1204 0 1206 1207 1208 1209 1210 1211 1215 1207 1208 1209 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1209 1210 1211 1215 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1211 1212 1213 1214 1215 1216 1217 1212 1213 1214 1215 1216 1217 1213 1214 1215 1214 1215 1215 1216 1217 1218 1219 1220 1221 1234 1217 1218 1219 1218 1219 1220 1221 1222 1223 1227 1234 1235 1236 1219 1220 1221 1234 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1234 1235 1236 1221 1222 1223 1227 1234 1235 1236 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1223 1224 1225 1226 1227 1228 1229 1230 1234 1224 1225 1226 1227 1228 1229 1230 1234 1225 1226 1227 1226 1227 1227 1228 1229 1230 1231 1232 1233 1234 1229 1230 1231 1232 1233 1230 1231 1232 1233 1231 1232 1233 1232 1233 1233 0 1235 1236 1236 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) N3 H H H CX HP 3C H1 CT HC HC HC OH HO C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 2C HC HC C O N H H C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 2C HC HC CO O2 O2 C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 2C HC HC CO O2 O2 C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 2C H1 H1 SH HS C O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H C O N H CX H1 CT HC HC C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 2C H1 H1 S CT H1 H1 H1 C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CX H1 2C HC HC CO O2 O2 C O N H CX H1 CT HC HC HC C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 CT HC HC CC NA H CR H5 NA H CW H4 C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC CO O2 O2 C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 CT HC HC HC C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 CT HC HC HC C O N CT H1 H1 CT HC HC CT HC HC CX H1 C O N H CX H1 2C HC HC CO O2 O2 C O N H CX H1 H1 C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CX H1 2C HC HC 2C H1 H1 S CT H1 H1 H1 C O N H CX H1 H1 C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H C O N H CX H1 CT HC HC HC C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CX H1 CT HC HC HC C O N H CX H1 H1 C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 H1 C O N H CX H1 CT HC HC HC C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N CT H1 H1 CT HC HC CT HC HC CX H1 C O N H CX H1 CT HC HC C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB C O N H CX H1 2C HC HC 2C H1 H1 S CT H1 H1 H1 C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 CT HC HC HC C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 CT HC HC HC C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC HC HC C O2 O2 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA M E M E 3 E E S E M E M E M E 3 E E B E B E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E 3 E E E S E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E 3 E E E S E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E S E M E M E M E 3 E E B E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E B E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E B E B E E M E M E M E 3 E E S E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E E B B E B E S B E B E B E S E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E S 3 E E E M E M E M E 3 E 3 E E E S E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E B B E B E B E S E S E M E M E M E 3 E E B E E M E M E M E 3 E E E M E M E M E 3 E 3 E E E 3 E E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E S E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E B S E S E B E B E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E B E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E S E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E B E B E E M E M E M E 3 E E E M E M E M E 3 E E S E M E M E M E 3 E E E M E M 3 E E 3 E E B E E M E M E M E M E 3 E E B E E M E M E M E E M E M E M E 3 E E B B E B E B E S E S E M E M E M E 3 E E 3 E E S 3 E E E M E M E M E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E 3 E E E 3 E E 3 E E E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E B E B E E M E M E M E 3 E E B B E B E B E S E S E M E M E M E 3 E E E M E M E M E E M E M E M E 3 E E S E M E M E M E E M E M E M E 3 E E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E 3 E E E 3 E E E M E M 3 E E 3 E E B E E M E M E M E M E 3 E E B B E B E S B E B E B E S E E M E M E M E 3 E E 3 E E S 3 E E E M E M E M E 3 E 3 E E E 3 E E 3 E E E M E M E M E 3 E E S E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E E M E 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 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 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 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 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 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 0 0 0 0 0 0 0 0 0 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8.50000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8)