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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 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 2 3 4 4 5 6 1 2 3 7 3 8 3 8 8 8 3 8 8 8 5 6 1 2 3 7 3 8 8 3 8 8 5 6 1 2 2 5 6 1 2 3 7 3 8 3 8 8 8 3 8 8 8 5 6 1 2 3 7 3 8 8 3 8 8 5 6 6 5 6 1 2 3 7 3 7 3 8 8 8 9 10 5 6 1 2 3 7 3 8 3 8 8 8 3 8 8 3 8 8 8 5 6 1 2 3 7 3 7 7 9 10 5 6 1 3 7 7 3 8 8 3 8 8 3 7 5 6 1 2 3 7 7 5 6 1 2 3 7 3 8 8 5 6 6 5 6 1 2 3 7 7 5 6 1 2 3 7 3 8 8 3 8 8 3 7 7 1 2 5 1 2 2 1 2 2 5 6 1 2 3 7 3 7 3 8 8 8 9 10 5 6 1 2 3 7 3 8 8 5 5 11 5 11 5 11 5 11 5 11 5 6 1 3 7 7 3 8 8 3 8 8 3 7 5 6 1 2 3 7 3 8 8 3 8 8 3 8 8 3 4 4 1 2 2 2 5 6 1 2 3 7 3 8 8 3 8 8 3 7 7 1 2 5 1 2 2 1 2 2 5 6 1 2 3 7 7 5 6 1 2 3 7 3 8 8 3 8 8 5 6 1 2 2 5 6 1 2 3 7 3 7 3 8 8 8 9 10 5 6 1 2 3 7 3 7 7 12 2 5 6 1 2 3 7 3 8 3 8 8 8 3 8 8 8 5 6 1 2 3 7 3 8 3 8 8 8 3 8 8 8 5 6 1 2 3 7 3 8 8 5 1 5 13 1 2 5 14 5 6 1 2 3 7 3 8 8 5 5 11 5 11 5 9 10 5 11 5 11 5 6 1 2 3 7 3 7 3 8 8 8 9 10 5 6 1 2 3 7 7 5 6 1 2 3 7 3 8 8 3 7 7 12 3 7 7 7 5 6 1 2 3 7 3 8 8 3 8 3 8 8 8 3 8 8 8 5 6 1 2 3 7 3 8 8 3 8 8 5 6 6 5 6 1 2 3 7 3 8 8 5 6 6 5 6 1 2 3 7 7 5 6 1 2 3 7 3 8 8 3 8 8 3 8 8 3 4 4 1 2 2 2 5 6 1 2 3 7 3 8 8 3 8 8 3 8 8 3 4 4 1 2 2 2 5 6 1 2 3 7 3 8 8 5 5 11 5 11 5 11 5 11 5 11 5 6 1 2 3 7 3 8 8 5 6 6 5 6 1 2 3 7 3 7 7 9 10 5 6 1 2 3 7 3 7 7 9 10 5 6 1 2 3 7 3 8 8 3 8 8 3 7 7 1 2 5 1 2 2 1 2 2 5 6 1 2 3 7 3 8 8 5 6 6 5 6 1 2 3 7 3 8 8 3 8 8 3 7 7 1 2 5 1 2 2 1 2 2 5 6 1 2 3 7 3 8 8 5 6 1 2 2 5 6 1 2 3 7 3 8 8 3 8 8 3 8 8 3 4 4 1 2 2 2 5 6 1 3 7 7 3 8 8 3 8 8 3 7 5 6 1 2 3 7 3 8 8 5 5 11 5 11 5 11 5 11 5 11 5 6 1 2 3 7 3 8 8 3 8 8 3 8 8 3 4 4 1 2 2 2 5 6 1 2 3 7 3 8 8 5 5 11 5 11 5 11 5 11 5 11 5 6 1 2 3 7 3 8 8 3 7 7 12 3 7 7 7 5 6 1 2 3 7 3 8 8 3 8 3 8 8 8 3 8 8 8 5 6 1 2 3 7 7 5 6 1 2 3 7 3 8 8 3 8 8 3 8 8 3 4 4 1 2 2 2 5 6 1 2 3 7 3 8 8 3 8 8 5 6 1 2 2 5 6 1 2 3 7 3 8 8 3 8 8 5 6 6 5 6 1 2 3 7 3 8 3 8 8 8 3 8 8 8 5 6 1 2 3 7 3 8 3 8 8 8 3 8 8 3 8 8 8 5 6 1 2 3 7 3 8 8 3 8 8 3 7 7 1 2 5 1 2 2 1 2 2 5 6 1 2 3 7 7 5 6 1 2 3 7 3 8 8 5 5 14 1 2 5 5 11 5 11 5 11 5 11 5 5 6 1 2 3 7 3 8 8 3 8 8 5 6 6 5 6 1 2 3 7 3 8 8 3 8 8 5 6 6 5 6 1 2 3 7 7 5 6 1 2 3 7 3 8 3 8 8 8 3 8 8 8 5 6 1 2 3 7 3 8 8 8 5 6 1 2 3 7 3 8 8 3 8 8 5 6 1 2 2 5 6 1 2 3 7 3 8 8 3 7 7 12 3 7 7 7 5 6 1 2 3 7 3 7 7 9 10 5 6 1 2 3 7 3 8 3 8 8 8 3 8 8 8 5 6 1 2 3 7 7 5 6 1 2 3 7 3 8 8 3 8 8 5 6 1 2 2 5 6 1 2 3 7 3 8 8 3 8 8 3 7 7 1 2 5 1 2 2 1 2 2 5 6 1 2 3 7 3 8 8 8 5 6 1 2 3 7 3 8 8 3 8 8 3 8 8 3 4 4 1 2 2 2 5 6 1 2 3 7 3 8 8 3 8 3 8 8 8 3 8 8 8 5 6 1 2 3 7 3 7 3 8 8 8 9 10 5 6 1 2 3 7 3 8 3 8 8 8 3 8 8 3 8 8 8 5 6 1 2 3 7 3 7 7 9 10 5 6 1 3 7 7 3 8 8 3 8 8 3 7 5 6 1 2 3 7 3 8 8 5 6 6 5 6 1 2 3 7 3 8 8 5 5 11 5 11 5 9 10 5 11 5 11 5 6 1 2 3 7 3 8 8 8 5 6 1 2 3 7 3 8 8 5 5 11 5 11 5 9 10 5 11 5 11 5 6 1 2 3 7 7 5 6 1 2 3 7 3 8 8 8 5 6 1 2 3 7 3 7 3 8 8 8 9 10 5 6 1 2 3 7 7 5 6 1 2 3 7 3 8 8 5 1 5 13 1 2 5 14 5 6 1 3 7 7 3 8 8 3 8 8 3 7 5 6 1 2 3 7 7 5 6 1 2 3 7 3 8 3 8 8 8 3 8 8 3 8 8 8 5 6 1 2 3 7 3 8 3 8 8 8 3 8 8 3 8 8 8 5 6 1 3 7 7 3 8 8 3 8 8 3 7 5 6 1 3 7 7 3 8 8 3 8 8 3 7 5 6 1 2 3 7 3 8 8 5 1 5 13 1 2 5 14 5 6 1 2 3 7 3 8 8 8 5 6 1 2 3 7 3 7 3 8 8 8 9 10 5 6 1 2 3 7 3 8 8 3 8 3 8 8 8 3 8 8 8 5 6 1 2 3 7 3 8 3 8 8 8 3 8 8 8 5 6 1 2 3 7 3 8 8 5 5 11 5 11 5 11 5 11 5 11 5 6 1 2 3 7 3 8 8 5 6 6 5 6 1 2 3 7 3 8 3 8 8 8 3 8 8 8 5 6 1 2 3 7 3 8 8 3 8 8 5 6 6 5 6 1 2 3 7 3 8 8 3 8 3 8 8 8 3 8 8 8 5 6 1 2 3 7 3 8 8 3 8 3 8 8 8 3 8 8 8 5 6 1 2 3 7 3 8 8 3 8 8 3 8 8 3 4 4 1 2 2 2 5 6 1 2 3 7 3 8 8 3 8 3 8 8 8 3 8 8 8 5 6 1 2 3 7 3 8 8 3 8 8 5 6 6 5 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 9 6 5 4 7 4 3 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 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 14 7 10 7 6 3 2 1 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 11 7 7 4 3 2 1 10 3 14 11 6 5 8 5 4 7 4 3 6 3 7 3 7 4 7 4 3 7 3 10 4 12 7 8 5 4 3 1 1 7 3 7 4 7 4 3 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 14 7 10 7 6 3 2 1 2 1 7 3 10 4 12 7 12 5 4 10 8 4 6 3 5 3 3 2 1 1 10 3 14 11 6 5 8 5 4 7 4 3 6 3 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 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 7 4 7 4 3 7 3 10 4 13 7 11 6 5 8 4 3 4 3 2 1 1 7 3 10 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 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 7 3 10 4 12 7 11 5 4 8 6 5 3 3 2 1 1 7 3 10 4 12 7 12 5 4 10 8 4 7 3 6 4 1 3 2 1 1 7 3 10 4 14 7 10 7 6 3 2 1 2 1 7 3 7 4 7 4 3 7 3 10 4 13 7 10 6 5 8 3 2 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 11 6 5 6 4 3 2 1 1 7 3 10 4 12 7 8 5 4 3 1 1 7 3 7 4 7 4 3 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 13 7 12 6 5 10 5 4 9 5 4 6 5 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 12 7 8 5 4 3 1 1 7 3 10 4 11 7 7 4 3 2 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 8 5 4 3 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 12 7 10 5 4 5 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 10 3 14 11 6 5 8 5 4 7 4 3 6 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 12 6 5 10 5 4 9 5 4 6 5 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 13 7 10 6 5 8 3 2 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 7 4 7 4 3 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 13 7 11 6 5 8 4 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 16 7 12 9 8 3 2 1 4 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 7 4 7 4 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 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 7 4 7 4 3 7 3 10 4 16 7 12 9 8 3 2 1 4 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 13 7 10 6 5 8 3 2 4 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 7 4 7 4 3 7 3 10 4 13 7 11 6 5 8 4 3 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 12 6 5 10 5 4 9 5 4 6 5 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 14 7 10 7 6 3 2 1 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 11 7 7 4 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 10 4 12 7 12 5 4 10 8 4 7 3 6 4 1 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 12 7 12 5 4 10 8 4 7 3 6 4 1 3 2 1 1 7 3 7 4 7 4 3 7 3 10 4 10 7 6 3 2 1 7 3 10 4 14 7 10 7 6 3 2 1 2 1 7 3 7 4 7 4 3 7 3 10 4 12 7 11 5 4 8 6 5 3 3 2 1 1 10 3 14 11 6 5 8 5 4 7 4 3 6 3 7 3 7 4 7 4 3 7 3 10 4 16 7 15 9 8 3 2 1 7 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 10 3 14 11 6 5 8 5 4 7 4 3 6 3 10 3 14 11 6 5 8 5 4 7 4 3 6 3 7 3 10 4 12 7 11 5 4 8 6 5 3 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 14 7 10 7 6 3 2 1 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 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 16 7 12 9 8 3 2 1 4 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 12 6 5 10 5 4 9 5 4 6 5 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 11 7 11 6 5 6 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 2 3 5 8 12 17 23 30 38 47 57 68 80 93 4 5 6 9 13 18 24 31 39 48 58 69 81 94 7 8 9 10 14 19 25 32 40 49 59 70 82 95 11 12 13 14 15 20 26 33 41 50 60 71 83 96 16 17 18 19 20 21 27 34 42 51 61 72 84 97 22 23 24 25 26 27 28 35 43 52 62 73 85 98 29 30 31 32 33 34 35 36 44 53 63 74 86 99 37 38 39 40 41 42 43 44 45 54 64 75 87 100 46 47 48 49 50 51 52 53 54 55 65 76 88 101 56 57 58 59 60 61 62 63 64 65 66 77 89 102 67 68 69 70 71 72 73 74 75 76 77 78 90 103 79 80 81 82 83 84 85 86 87 88 89 90 91 104 92 93 94 95 96 97 98 99 100 101 102 103 104 105 %FLAG RESIDUE_LABEL %FORMAT(20a4) GLY VAL GLN VAL GLU THR ILE SER PRO GLY ASP GLY ARG THR PHE PRO LYS ARG GLY GLN THR CYS VAL VAL HIE TYR THR GLY MET LEU GLU ASP GLY LYS LYS PHE ASP SER SER ARG ASP ARG ASN LYS PRO PHE LYS PHE MET LEU GLY LYS GLN GLU VAL ILE ARG GLY TRP GLU GLU GLY VAL ALA GLN MET SER VAL GLY GLN ARG ALA LYS LEU THR ILE SER PRO ASP TYR ALA TYR GLY ALA THR GLY HIE PRO GLY ILE ILE PRO PRO HIE ALA THR LEU VAL PHE ASP VAL GLU LEU LEU LYS LEU GLU %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 10 26 43 59 74 88 107 118 132 139 151 158 182 196 216 230 252 276 283 300 314 325 341 357 374 395 409 416 433 452 467 479 486 508 530 550 562 573 584 608 620 644 658 680 694 714 736 756 773 792 799 821 838 853 869 888 912 919 943 958 973 980 996 1006 1023 1040 1051 1067 1074 1091 1115 1125 1147 1166 1180 1199 1210 1224 1236 1257 1267 1288 1295 1305 1319 1326 1343 1357 1364 1383 1402 1416 1430 1447 1457 1471 1490 1506 1526 1538 1554 1569 1588 1607 1629 1648 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.70000000E+02 4.90000000E+02 3.40000000E+02 3.17000000E+02 4.34000000E+02 3.67000000E+02 3.40000000E+02 3.10000000E+02 3.40000000E+02 4.34000000E+02 3.37000000E+02 6.56000000E+02 5.53000000E+02 3.20000000E+02 4.34000000E+02 4.81000000E+02 3.37000000E+02 3.67000000E+02 4.69000000E+02 3.17000000E+02 2.74000000E+02 2.37000000E+02 3.67000000E+02 4.34000000E+02 4.27000000E+02 3.67000000E+02 4.77000000E+02 4.88000000E+02 4.10000000E+02 5.18000000E+02 3.17000000E+02 4.50000000E+02 4.69000000E+02 2.27000000E+02 4.69000000E+02 4.69000000E+02 4.47000000E+02 4.28000000E+02 5.46000000E+02 3.88000000E+02 3.17000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.22900000E+00 1.33500000E+00 1.09000000E+00 1.52200000E+00 1.01000000E+00 1.47100000E+00 1.09000000E+00 1.52600000E+00 1.09000000E+00 1.01000000E+00 1.44900000E+00 1.25000000E+00 9.60000000E-01 1.41000000E+00 1.01000000E+00 1.34000000E+00 1.46300000E+00 1.08000000E+00 1.40000000E+00 1.51000000E+00 1.33600000E+00 1.81000000E+00 1.08000000E+00 1.01000000E+00 1.38100000E+00 1.08000000E+00 1.34300000E+00 1.33500000E+00 1.39400000E+00 1.37100000E+00 1.50400000E+00 1.36400000E+00 1.40900000E+00 1.81000000E+00 1.40400000E+00 1.40000000E+00 1.41900000E+00 1.38000000E+00 1.35200000E+00 1.45900000E+00 1.49500000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 8.00000000E+01 3.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 8.00000000E+01 3.50000000E+01 4.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 3.00000000E+01 5.00000000E+01 8.00000000E+01 6.30000000E+01 3.50000000E+01 5.00000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 5.50000000E+01 3.50000000E+01 5.00000000E+01 3.50000000E+01 7.00000000E+01 3.50000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 8.00000000E+01 3.50000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 6.30000000E+01 5.00000000E+01 8.00000000E+01 5.00000000E+01 4.30000000E+01 5.00000000E+01 3.00000000E+01 3.50000000E+01 3.50000000E+01 3.00000000E+01 7.00000000E+01 7.00000000E+01 3.50000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 3.50000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 7.00000000E+01 3.50000000E+01 3.50000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 6.20000000E+01 5.00000000E+01 3.50000000E+01 6.30000000E+01 6.30000000E+01 3.50000000E+01 6.30000000E+01 6.30000000E+01 3.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 7.00000000E+01 3.50000000E+01 7.00000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14501057E+00 2.09439600E+00 2.12755727E+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 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.93906163E+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 2.19911580E+00 2.04203610E+00 1.91113635E+00 1.91113635E+00 1.89368305E+00 1.91113635E+00 2.05948940E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 2.06647072E+00 2.15024656E+00 1.94080696E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 2.09439600E+00 1.98967620E+00 1.91113635E+00 1.94080696E+00 1.91113635E+00 1.67551680E+00 1.89542838E+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 2.04203610E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 2.09439600E+00 2.09439600E+00 1.97396823E+00 2.09439600E+00 1.97222290E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 1.72613137E+00 2.00189351E+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 1.85703112E+00 1.94778828E+00 2.09439600E+00 1.89717371E+00 1.89891904E+00 2.35445017E+00 1.91113635E+00 2.18166250E+00 2.24449438E+00 2.01760148E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E+00 2.50000000E+00 0.00000000E+00 5.30000000E-01 1.50000000E-01 5.00000000E-01 8.50000000E-01 3.00000000E-01 1.55555556E-01 7.00000000E-02 1.00000000E-01 1.66666667E-01 2.40000000E+00 0.00000000E+00 3.62500000E+00 2.50000000E-01 1.50000000E+00 2.32500000E+00 5.37500000E+00 5.00000000E+00 9.00000000E-01 3.33333333E-01 3.00000000E+00 3.50000000E+00 1.52500000E+00 6.52500000E+00 1.67500000E+00 1.05000000E+01 1.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 4.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+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 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+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 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 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+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 %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 8.82619071E+05 2.27577561E+03 9.24822270E+05 2.01619733E+04 8.19971662E+05 6.06829342E+05 1.02595236E+03 6.47841731E+05 1.12780457E+04 5.74393458E+05 3.79876399E+05 6.20665997E+04 5.94667300E+01 6.78771368E+04 8.79040886E+02 6.01816484E+04 3.69471530E+04 3.25969625E+03 8.96776989E+04 1.07193646E+02 9.71708117E+04 1.41077189E+03 8.61541883E+04 5.44261042E+04 4.98586848E+03 7.51607703E+03 7.44975864E+05 1.40467023E+03 7.91544157E+05 1.45985502E+04 7.01803794E+05 4.71003287E+05 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 0.00000000E+00 0.00000000E+00 7.91627154E+04 8.90987508E+01 8.59947003E+04 1.21014911E+03 7.62451550E+04 4.77908183E+04 4.33325458E+03 6.55825601E+03 6.00750218E+04 0.00000000E+00 5.71629601E+03 2.01562190E+06 5.97860700E+03 2.09861767E+06 4.93469320E+04 1.86068943E+06 1.32911052E+06 1.42791446E+05 2.02461849E+05 1.61587928E+06 0.00000000E+00 1.79647996E+05 4.19430400E+06 5.46147253E+04 4.90239937E+01 5.98885646E+04 7.50063100E+02 5.30987710E+04 3.23283631E+04 2.82099197E+03 4.33325458E+03 4.09427581E+04 0.00000000E+00 3.76169105E+03 1.26338489E+05 2.43828624E+03 6.58473870E+04 6.63368273E+01 7.18621074E+04 9.55000044E+02 6.37148278E+04 3.93690817E+04 3.50301067E+03 5.34045360E+03 4.96707306E+04 0.00000000E+00 4.64559155E+03 1.50848032E+05 3.03448006E+03 3.76169105E+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 6.53361429E+02 1.82891803E+01 5.99015525E+02 5.44372326E+01 5.31102864E+02 6.77220874E+02 1.53505284E+01 6.26720080E+02 5.08951803E+01 5.55666448E+02 5.64885984E+02 1.13252061E+02 1.93248820E+00 1.06076943E+02 7.42992380E+00 9.40505980E+01 9.21192136E+01 1.43076527E+01 1.36131731E+02 2.59456373E+00 1.26919150E+02 9.41257003E+00 1.12529845E+02 1.11805549E+02 1.76949863E+01 2.17257828E+01 7.50714425E+02 1.79702257E+01 6.93079947E+02 5.79323581E+01 6.14502845E+02 6.29300710E+02 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 0.00000000E+00 0.00000000E+00 1.26451907E+02 2.33864085E+00 1.18043746E+02 8.61880722E+00 1.04660679E+02 1.03580945E+02 1.63092814E+01 2.00642027E+01 1.16187983E+02 0.00000000E+00 1.85196588E+01 1.28923404E+03 3.87070358E+01 1.17824605E+03 1.11203892E+02 1.04466382E+03 1.10369829E+03 1.89165096E+02 2.25248294E+02 1.21753341E+03 0.00000000E+00 2.09772716E+02 2.04800000E+03 1.05031585E+02 1.73473071E+00 9.85097219E+01 6.78541827E+00 8.73413012E+01 8.51921330E+01 1.31591746E+01 1.63092814E+01 9.59185913E+01 0.00000000E+00 1.50233639E+01 1.75916126E+02 1.20953369E+01 1.15327881E+02 2.01792524E+00 1.07908863E+02 7.65648470E+00 9.56748258E+01 9.40124296E+01 1.46638650E+01 1.81057616E+01 1.05648788E+02 0.00000000E+00 1.66953734E+01 1.92224012E+02 1.34932874E+01 1.50233639E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 12 15 3 12 18 3 0 3 5 0 6 5 0 9 5 57 60 7 57 63 7 57 66 7 45 48 7 45 51 7 45 54 7 39 42 7 33 36 9 27 30 10 111 114 10 111 117 10 96 99 7 96 102 7 87 90 7 87 93 7 81 84 9 75 78 10 156 159 7 156 162 7 156 165 7 144 147 7 144 150 7 144 153 7 138 141 7 132 135 9 126 129 10 195 198 7 195 201 7 186 189 7 186 192 7 180 183 9 174 177 10 249 252 13 237 240 7 237 243 7 237 246 7 231 234 9 225 228 9 219 222 10 300 303 7 300 306 7 300 309 7 291 294 7 291 297 7 279 282 7 279 285 7 279 288 7 273 276 7 267 270 9 261 264 10 339 342 13 330 333 9 330 336 9 324 327 9 318 321 10 381 384 9 372 375 7 372 378 7 363 366 7 363 369 7 354 357 9 354 360 9 399 402 9 399 405 9 393 396 10 426 429 7 426 432 7 420 423 9 414 417 10 456 459 9 456 462 9 450 453 10 528 531 15 528 534 15 519 522 15 519 525 15 510 513 15 501 504 9 501 507 9 492 495 7 492 498 7 483 486 7 483 489 7 477 480 9 471 474 10 573 576 13 561 564 7 561 567 7 561 570 7 555 558 9 549 552 9 543 546 10 633 636 18 627 630 18 621 624 18 615 618 18 609 612 18 597 600 7 597 603 7 591 594 9 585 588 10 675 678 9 666 669 7 666 672 7 657 660 7 657 663 7 648 651 9 648 654 9 735 738 5 735 741 5 735 744 5 726 729 3 726 732 3 717 720 7 717 723 7 708 711 7 708 714 7 699 702 7 699 705 7 693 696 9 687 690 10 810 813 15 810 816 15 801 804 15 801 807 15 792 795 15 783 786 9 783 789 9 774 777 7 774 780 7 765 768 7 765 771 7 759 762 9 753 756 10 831 834 9 831 837 9 825 828 10 882 885 10 882 888 10 867 870 7 867 873 7 858 861 7 858 864 7 852 855 9 846 849 10 927 930 13 915 918 7 915 921 7 915 924 7 909 912 9 903 906 9 897 900 10 960 963 21 951 954 9 951 957 9 945 948 9 939 942 10 1002 1005 7 1002 1008 7 1002 1011 7 990 993 7 990 996 7 990 999 7 984 987 7 978 981 9 972 975 10 1050 1053 7 1050 1056 7 1050 1059 7 1038 1041 7 1038 1044 7 1038 1047 7 1032 1035 7 1026 1029 9 1020 1023 10 1107 1110 23 1101 1104 24 1095 1098 26 1080 1083 7 1080 1086 7 1074 1077 9 1068 1071 10 1170 1173 18 1164 1167 18 1158 1161 13 1149 1152 18 1143 1146 18 1131 1134 7 1131 1137 7 1125 1128 9 1119 1122 10 1212 1215 13 1200 1203 7 1200 1206 7 1200 1209 7 1194 1197 9 1188 1191 9 1182 1185 10 1230 1233 9 1230 1236 9 1224 1227 10 1278 1281 9 1278 1284 9 1278 1287 9 1266 1269 9 1266 1272 9 1257 1260 7 1257 1263 7 1251 1254 9 1245 1248 10 1335 1338 7 1335 1341 7 1335 1344 7 1323 1326 7 1323 1329 7 1323 1332 7 1317 1320 7 1308 1311 7 1308 1314 7 1302 1305 9 1296 1299 10 1374 1377 7 1374 1380 7 1365 1368 7 1365 1371 7 1359 1362 9 1353 1356 10 1410 1413 7 1410 1416 7 1404 1407 9 1398 1401 10 1440 1443 9 1440 1446 9 1434 1437 10 1503 1506 5 1503 1509 5 1503 1512 5 1494 1497 3 1494 1500 3 1485 1488 7 1485 1491 7 1476 1479 7 1476 1482 7 1467 1470 7 1467 1473 7 1461 1464 9 1455 1458 10 1569 1572 5 1569 1575 5 1569 1578 5 1560 1563 3 1560 1566 3 1551 1554 7 1551 1557 7 1542 1545 7 1542 1548 7 1533 1536 7 1533 1539 7 1527 1530 9 1521 1524 10 1635 1638 18 1629 1632 18 1623 1626 18 1617 1620 18 1611 1614 18 1599 1602 7 1599 1605 7 1593 1596 9 1587 1590 10 1659 1662 7 1659 1665 7 1653 1656 9 1647 1650 10 1704 1707 13 1695 1698 9 1695 1701 9 1689 1692 9 1683 1686 10 1737 1740 13 1728 1731 9 1728 1734 9 1722 1725 9 1716 1719 10 1806 1809 15 1806 1812 15 1797 1800 15 1797 1803 15 1788 1791 15 1779 1782 9 1779 1785 9 1770 1773 7 1770 1776 7 1761 1764 7 1761 1767 7 1755 1758 9 1749 1752 10 1833 1836 7 1833 1839 7 1827 1830 9 1821 1824 10 1914 1917 15 1914 1920 15 1905 1908 15 1905 1911 15 1896 1899 15 1887 1890 9 1887 1893 9 1878 1881 7 1878 1884 7 1869 1872 7 1869 1875 7 1863 1866 9 1857 1860 10 1956 1959 10 1956 1962 10 1941 1944 7 1941 1947 7 1935 1938 9 1929 1932 10 2019 2022 5 2019 2025 5 2019 2028 5 2010 2013 3 2010 2016 3 2001 2004 7 2001 2007 7 1992 1995 7 1992 1998 7 1983 1986 7 1983 1989 7 1977 1980 9 1971 1974 10 2067 2070 9 2058 2061 7 2058 2064 7 2049 2052 7 2049 2055 7 2040 2043 9 2040 2046 9 2127 2130 18 2121 2124 18 2115 2118 18 2109 2112 18 2103 2106 18 2091 2094 7 2091 2097 7 2085 2088 9 2079 2082 10 2187 2190 5 2187 2193 5 2187 2196 5 2178 2181 3 2178 2184 3 2169 2172 7 2169 2175 7 2160 2163 7 2160 2166 7 2151 2154 7 2151 2157 7 2145 2148 9 2139 2142 10 2253 2256 18 2247 2250 18 2241 2244 18 2235 2238 18 2229 2232 18 2217 2220 7 2217 2223 7 2211 2214 9 2205 2208 10 2298 2301 9 2298 2304 9 2298 2307 9 2286 2289 9 2286 2292 9 2277 2280 7 2277 2283 7 2271 2274 9 2265 2268 10 2355 2358 7 2355 2361 7 2355 2364 7 2343 2346 7 2343 2349 7 2343 2352 7 2337 2340 7 2328 2331 7 2328 2334 7 2322 2325 9 2316 2319 10 2379 2382 9 2379 2385 9 2373 2376 10 2442 2445 5 2442 2448 5 2442 2451 5 2433 2436 3 2433 2439 3 2424 2427 7 2424 2430 7 2415 2418 7 2415 2421 7 2406 2409 7 2406 2412 7 2400 2403 9 2394 2397 10 2496 2499 10 2496 2502 10 2481 2484 7 2481 2487 7 2472 2475 7 2472 2478 7 2466 2469 9 2460 2463 10 2532 2535 7 2532 2538 7 2523 2526 7 2523 2529 7 2517 2520 9 2511 2514 10 2586 2589 7 2586 2592 7 2586 2595 7 2574 2577 7 2574 2580 7 2574 2583 7 2568 2571 7 2562 2565 9 2556 2559 10 2643 2646 7 2643 2649 7 2643 2652 7 2634 2637 7 2634 2640 7 2622 2625 7 2622 2628 7 2622 2631 7 2616 2619 7 2610 2613 9 2604 2607 10 2718 2721 15 2718 2724 15 2709 2712 15 2709 2715 15 2700 2703 15 2691 2694 9 2691 2697 9 2682 2685 7 2682 2688 7 2673 2676 7 2673 2679 7 2667 2670 9 2661 2664 10 2739 2742 9 2739 2745 9 2733 2736 10 2811 2814 18 2805 2808 18 2799 2802 18 2793 2796 18 2784 2787 24 2778 2781 23 2766 2769 7 2766 2772 7 2760 2763 9 2754 2757 10 2847 2850 7 2847 2853 7 2838 2841 7 2838 2844 7 2832 2835 9 2826 2829 10 2892 2895 7 2892 2898 7 2883 2886 7 2883 2889 7 2877 2880 9 2871 2874 10 2922 2925 9 2922 2928 9 2916 2919 10 2967 2970 7 2967 2973 7 2967 2976 7 2955 2958 7 2955 2961 7 2955 2964 7 2949 2952 7 2943 2946 9 2937 2940 10 2997 3000 7 2997 3003 7 2997 3006 7 2991 2994 9 2985 2988 10 3051 3054 10 3051 3057 10 3036 3039 7 3036 3042 7 3027 3030 7 3027 3033 7 3021 3024 9 3015 3018 10 3099 3102 9 3099 3105 9 3099 3108 9 3087 3090 9 3087 3093 9 3078 3081 7 3078 3084 7 3072 3075 9 3066 3069 10 3138 3141 13 3129 3132 9 3129 3135 9 3123 3126 9 3117 3120 10 3180 3183 7 3180 3186 7 3180 3189 7 3168 3171 7 3168 3174 7 3168 3177 7 3162 3165 7 3156 3159 9 3150 3153 10 3204 3207 9 3204 3210 9 3198 3201 10 3255 3258 10 3255 3261 10 3240 3243 7 3240 3246 7 3231 3234 7 3231 3237 7 3225 3228 9 3219 3222 10 3327 3330 15 3327 3333 15 3318 3321 15 3318 3324 15 3309 3312 15 3300 3303 9 3300 3306 9 3291 3294 7 3291 3297 7 3282 3285 7 3282 3288 7 3276 3279 9 3270 3273 10 3354 3357 7 3354 3360 7 3354 3363 7 3348 3351 9 3342 3345 10 3420 3423 5 3420 3426 5 3420 3429 5 3411 3414 3 3411 3417 3 3402 3405 7 3402 3408 7 3393 3396 7 3393 3399 7 3384 3387 7 3384 3390 7 3378 3381 9 3372 3375 10 3477 3480 7 3477 3483 7 3477 3486 7 3465 3468 7 3465 3471 7 3465 3474 7 3459 3462 7 3450 3453 7 3450 3456 7 3444 3447 9 3438 3441 10 3525 3528 13 3513 3516 7 3513 3519 7 3513 3522 7 3507 3510 9 3501 3504 9 3495 3498 10 3576 3579 7 3576 3582 7 3576 3585 7 3567 3570 7 3567 3573 7 3555 3558 7 3555 3561 7 3555 3564 7 3549 3552 7 3543 3546 9 3537 3540 10 3615 3618 13 3606 3609 9 3606 3612 9 3600 3603 9 3594 3597 10 3657 3660 9 3648 3651 7 3648 3654 7 3639 3642 7 3639 3645 7 3630 3633 9 3630 3636 9 3681 3684 7 3681 3687 7 3675 3678 9 3669 3672 10 3756 3759 18 3750 3753 18 3744 3747 13 3735 3738 18 3729 3732 18 3717 3720 7 3717 3723 7 3711 3714 9 3705 3708 10 3780 3783 7 3780 3786 7 3780 3789 7 3774 3777 9 3768 3771 10 3849 3852 18 3843 3846 18 3837 3840 13 3828 3831 18 3822 3825 18 3810 3813 7 3810 3816 7 3804 3807 9 3798 3801 10 3867 3870 9 3867 3873 9 3861 3864 10 3894 3897 7 3894 3900 7 3894 3903 7 3888 3891 9 3882 3885 10 3942 3945 13 3930 3933 7 3930 3936 7 3930 3939 7 3924 3927 9 3918 3921 9 3912 3915 10 3960 3963 9 3960 3966 9 3954 3957 10 4014 4017 23 4008 4011 24 4002 4005 26 3987 3990 7 3987 3993 7 3981 3984 9 3975 3978 10 4056 4059 9 4047 4050 7 4047 4053 7 4038 4041 7 4038 4044 7 4029 4032 9 4029 4035 9 4074 4077 9 4074 4080 9 4068 4071 10 4128 4131 7 4128 4134 7 4128 4137 7 4119 4122 7 4119 4125 7 4107 4110 7 4107 4113 7 4107 4116 7 4101 4104 7 4095 4098 9 4089 4092 10 4185 4188 7 4185 4191 7 4185 4194 7 4176 4179 7 4176 4182 7 4164 4167 7 4164 4170 7 4164 4173 7 4158 4161 7 4152 4155 9 4146 4149 10 4233 4236 9 4224 4227 7 4224 4230 7 4215 4218 7 4215 4221 7 4206 4209 9 4206 4212 9 4275 4278 9 4266 4269 7 4266 4272 7 4257 4260 7 4257 4263 7 4248 4251 9 4248 4254 9 4326 4329 23 4320 4323 24 4314 4317 26 4299 4302 7 4299 4305 7 4293 4296 9 4287 4290 10 4350 4353 7 4350 4356 7 4350 4359 7 4344 4347 9 4338 4341 10 4398 4401 13 4386 4389 7 4386 4392 7 4386 4395 7 4380 4383 9 4374 4377 9 4368 4371 10 4449 4452 7 4449 4455 7 4449 4458 7 4437 4440 7 4437 4443 7 4437 4446 7 4431 4434 7 4422 4425 7 4422 4428 7 4416 4419 9 4410 4413 10 4497 4500 7 4497 4503 7 4497 4506 7 4485 4488 7 4485 4491 7 4485 4494 7 4479 4482 7 4473 4476 9 4467 4470 10 4563 4566 18 4557 4560 18 4551 4554 18 4545 4548 18 4539 4542 18 4527 4530 7 4527 4533 7 4521 4524 9 4515 4518 10 4587 4590 7 4587 4593 7 4581 4584 9 4575 4578 10 4641 4644 7 4641 4647 7 4641 4650 7 4629 4632 7 4629 4635 7 4629 4638 7 4623 4626 7 4617 4620 9 4611 4614 10 4680 4683 7 4680 4686 7 4671 4674 7 4671 4677 7 4665 4668 9 4659 4662 10 4743 4746 7 4743 4749 7 4743 4752 7 4731 4734 7 4731 4737 7 4731 4740 7 4725 4728 7 4716 4719 7 4716 4722 7 4710 4713 9 4704 4707 10 4800 4803 7 4800 4806 7 4800 4809 7 4788 4791 7 4788 4794 7 4788 4797 7 4782 4785 7 4773 4776 7 4773 4779 7 4767 4770 9 4761 4764 10 4866 4869 5 4866 4872 5 4866 4875 5 4857 4860 3 4857 4863 3 4848 4851 7 4848 4854 7 4839 4842 7 4839 4845 7 4830 4833 7 4830 4836 7 4824 4827 9 4818 4821 10 4923 4926 7 4923 4929 7 4923 4932 7 4911 4914 7 4911 4917 7 4911 4920 7 4905 4908 7 4896 4899 7 4896 4902 7 4890 4893 9 4884 4887 10 4962 4965 7 4962 4968 7 4953 4956 7 4953 4959 7 4947 4950 9 4941 4944 10 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 21 24 1 21 27 2 12 21 4 0 12 6 69 72 1 69 75 2 39 45 8 39 57 8 33 39 8 33 69 4 27 33 11 120 123 1 120 126 2 105 108 1 105 111 2 96 105 4 87 96 8 81 87 8 81 120 4 75 81 11 168 171 1 168 174 2 138 144 8 138 156 8 132 138 8 132 168 4 126 132 11 213 216 1 213 219 2 204 207 12 204 210 12 195 204 4 186 195 8 180 186 8 180 213 4 174 180 11 255 258 1 255 261 2 231 237 8 231 249 14 225 231 8 225 255 4 219 225 11 312 315 1 312 318 2 291 300 8 273 279 8 273 291 8 267 273 8 267 312 4 261 267 11 345 348 1 345 351 2 330 339 14 324 330 8 324 345 4 318 324 11 387 390 1 387 393 2 381 387 4 372 381 8 363 372 8 354 363 8 351 354 11 351 381 11 408 411 1 408 414 2 399 408 4 393 399 11 444 447 1 444 450 2 435 438 12 435 441 12 426 435 4 420 426 8 420 444 4 414 420 11 465 468 1 465 471 2 456 465 4 450 456 11 537 540 1 537 543 2 516 519 16 516 528 16 510 516 16 501 510 17 492 501 8 483 492 8 477 483 8 477 537 4 471 477 11 579 582 1 579 585 2 555 561 8 555 573 14 549 555 8 549 579 4 543 549 11 639 642 1 639 645 2 627 633 19 621 627 19 615 621 19 609 615 19 606 609 19 606 633 19 597 606 20 591 597 8 591 639 4 585 591 11 681 684 1 681 687 2 675 681 4 666 675 8 657 666 8 648 657 8 645 648 11 645 675 11 747 750 1 747 753 2 726 735 6 717 726 8 708 717 8 699 708 8 693 699 8 693 747 4 687 693 11 819 822 1 819 825 2 798 801 16 798 810 16 792 798 16 783 792 17 774 783 8 765 774 8 759 765 8 759 819 4 753 759 11 840 843 1 840 846 2 831 840 4 825 831 11 891 894 1 891 897 2 876 879 1 876 882 2 867 876 4 858 867 8 852 858 8 852 891 4 846 852 11 933 936 1 933 939 2 909 915 8 909 927 14 903 909 8 903 933 4 897 903 11 966 969 1 966 972 2 951 960 22 945 951 8 945 966 4 939 945 11 1014 1017 1 1014 1020 2 984 990 8 984 1002 8 978 984 8 978 1014 4 972 978 11 1062 1065 1 1062 1068 2 1032 1038 8 1032 1050 8 1026 1032 8 1026 1062 4 1020 1026 11 1113 1116 1 1113 1119 2 1101 1107 25 1095 1101 27 1092 1095 28 1089 1092 29 1089 1107 30 1080 1089 31 1074 1080 8 1074 1113 4 1068 1074 11 1176 1179 1 1176 1182 2 1164 1170 19 1155 1158 32 1155 1164 33 1149 1155 33 1143 1149 19 1140 1143 19 1140 1170 19 1131 1140 20 1125 1131 8 1125 1176 4 1119 1125 11 1218 1221 1 1218 1224 2 1194 1200 8 1194 1212 14 1188 1194 8 1188 1218 4 1182 1188 11 1239 1242 1 1239 1245 2 1230 1239 4 1224 1230 11 1290 1293 1 1290 1296 2 1275 1278 34 1266 1275 34 1257 1266 8 1251 1257 8 1251 1290 4 1245 1251 11 1347 1350 1 1347 1353 2 1317 1323 8 1317 1335 8 1308 1317 8 1302 1308 8 1302 1347 4 1296 1302 11 1392 1395 1 1392 1398 2 1383 1386 12 1383 1389 12 1374 1383 4 1365 1374 8 1359 1365 8 1359 1392 4 1353 1359 11 1428 1431 1 1428 1434 2 1419 1422 12 1419 1425 12 1410 1419 4 1404 1410 8 1404 1428 4 1398 1404 11 1449 1452 1 1449 1455 2 1440 1449 4 1434 1440 11 1515 1518 1 1515 1521 2 1494 1503 6 1485 1494 8 1476 1485 8 1467 1476 8 1461 1467 8 1461 1515 4 1455 1461 11 1581 1584 1 1581 1587 2 1560 1569 6 1551 1560 8 1542 1551 8 1533 1542 8 1527 1533 8 1527 1581 4 1521 1527 11 1641 1644 1 1641 1647 2 1629 1635 19 1623 1629 19 1617 1623 19 1611 1617 19 1608 1611 19 1608 1635 19 1599 1608 20 1593 1599 8 1593 1641 4 1587 1593 11 1677 1680 1 1677 1683 2 1668 1671 12 1668 1674 12 1659 1668 4 1653 1659 8 1653 1677 4 1647 1653 11 1710 1713 1 1710 1716 2 1695 1704 14 1689 1695 8 1689 1710 4 1683 1689 11 1743 1746 1 1743 1749 2 1728 1737 14 1722 1728 8 1722 1743 4 1716 1722 11 1815 1818 1 1815 1821 2 1794 1797 16 1794 1806 16 1788 1794 16 1779 1788 17 1770 1779 8 1761 1770 8 1755 1761 8 1755 1815 4 1749 1755 11 1851 1854 1 1851 1857 2 1842 1845 12 1842 1848 12 1833 1842 4 1827 1833 8 1827 1851 4 1821 1827 11 1923 1926 1 1923 1929 2 1902 1905 16 1902 1914 16 1896 1902 16 1887 1896 17 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4887 4884 4890 18 4884 4890 4893 19 4968 4962 4971 23 4965 4962 4968 12 4965 4962 4971 23 4959 4953 4962 14 4956 4953 4959 12 4956 4953 4962 14 4953 4962 4965 14 4953 4962 4968 14 4950 4947 4953 16 4950 4947 4980 17 4947 4953 4956 14 4947 4953 4959 14 4944 4941 4947 18 4941 4947 4950 19 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 24 21 27 1 21 27 33 3 12 21 24 6 12 21 27 7 0 12 21 11 72 69 75 1 69 75 81 3 45 39 57 13 39 33 69 15 33 39 45 13 33 39 57 13 33 69 72 6 33 69 75 7 27 33 39 20 27 33 69 21 123 120 126 1 120 126 132 3 108 105 111 1 96 105 108 6 96 105 111 7 87 81 120 15 87 96 105 15 81 87 96 13 81 120 123 6 81 120 126 7 75 81 87 20 75 81 120 21 171 168 174 1 168 174 180 3 144 138 156 13 138 132 168 15 132 138 144 13 132 138 156 13 132 168 171 6 132 168 174 7 126 132 138 20 126 132 168 21 216 213 219 1 213 219 225 3 207 204 210 24 195 204 207 25 195 204 210 25 186 180 213 15 186 195 204 15 180 186 195 13 180 213 216 6 180 213 219 7 174 180 186 20 174 180 213 21 258 255 261 1 255 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20 4704 4710 4755 21 4815 4812 4818 1 4812 4818 4824 3 4788 4782 4800 13 4773 4767 4812 15 4773 4782 4788 13 4773 4782 4800 13 4767 4773 4782 13 4767 4812 4815 6 4767 4812 4818 7 4761 4767 4773 20 4761 4767 4812 21 4881 4878 4884 1 4878 4884 4890 3 4848 4857 4866 44 4839 4848 4857 13 4830 4824 4878 15 4830 4839 4848 13 4824 4830 4839 13 4824 4878 4881 6 4824 4878 4884 7 4818 4824 4830 20 4818 4824 4878 21 4938 4935 4941 1 4935 4941 4947 3 4911 4905 4923 13 4896 4890 4935 15 4896 4905 4911 13 4896 4905 4923 13 4890 4896 4905 13 4890 4935 4938 6 4890 4935 4941 7 4884 4890 4896 20 4884 4890 4935 21 4983 4980 4986 24 4974 4971 4977 24 4962 4971 4974 25 4962 4971 4977 25 4953 4947 4980 15 4953 4962 4971 15 4947 4953 4962 13 4947 4980 4983 25 4947 4980 4986 25 4941 4947 4953 20 4941 4947 4980 21 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 24 21 27 30 1 24 21 -27 30 2 21 27 33 36 3 18 12 21 24 3 18 12 21 27 3 15 12 21 24 3 15 12 21 27 3 12 21 27 30 2 9 0 12 15 9 9 0 12 18 9 9 0 12 21 9 6 0 12 15 9 6 0 12 18 9 6 0 12 21 9 3 0 12 15 9 3 0 12 18 9 3 0 12 21 9 72 69 75 78 1 72 69 -75 78 2 69 75 81 84 3 54 45 39 57 9 51 45 39 57 9 48 45 39 57 9 45 39 57 60 9 45 39 57 63 9 45 39 57 66 9 42 39 33 69 9 42 39 45 48 9 42 39 45 51 9 42 39 45 54 9 42 39 57 60 9 42 39 57 63 9 42 39 57 66 9 36 33 39 42 9 36 33 39 45 9 36 33 39 57 9 36 33 69 72 3 36 33 69 75 3 33 39 45 48 9 33 39 45 51 9 33 39 45 54 9 33 39 57 60 9 33 39 57 63 9 33 39 57 66 9 33 69 75 78 2 30 27 33 36 3 30 27 33 39 3 30 27 33 69 3 27 33 39 42 9 123 120 126 129 1 123 120 -126 129 2 120 126 132 135 3 108 105 111 114 1 108 105 -111 114 2 108 105 111 117 1 108 105 -111 117 2 102 96 105 108 3 102 96 105 111 3 99 96 105 108 3 99 96 105 111 3 96 105 111 114 2 96 105 111 117 2 93 87 81 120 9 93 87 96 99 9 93 87 96 102 9 93 87 96 105 9 90 87 81 120 9 90 87 96 99 9 90 87 96 102 9 90 87 96 105 9 84 81 87 90 9 84 81 87 93 9 84 81 87 96 9 84 81 120 123 3 84 81 120 126 3 81 87 96 99 9 81 87 96 102 9 81 120 126 129 2 78 75 81 84 3 78 75 81 87 3 78 75 81 120 3 75 81 87 90 9 75 81 87 93 9 171 168 174 177 1 171 168 -174 177 2 168 174 180 183 3 153 144 138 156 9 150 144 138 156 9 147 144 138 156 9 144 138 156 159 9 144 138 156 162 9 144 138 156 165 9 141 138 132 168 9 141 138 144 147 9 141 138 144 150 9 141 138 144 153 9 141 138 156 159 9 141 138 156 162 9 141 138 156 165 9 135 132 138 141 9 135 132 138 144 9 135 132 138 156 9 135 132 168 171 3 135 132 168 174 3 132 138 144 147 9 132 138 144 150 9 132 138 144 153 9 132 138 156 159 9 132 138 156 162 9 132 138 156 165 9 132 168 174 177 2 129 126 132 135 3 129 126 132 138 3 129 126 132 168 3 126 132 138 141 9 216 213 219 222 1 216 213 -219 222 2 213 219 225 228 3 201 195 204 207 3 201 195 204 210 3 198 195 204 207 3 198 195 204 210 3 192 186 180 213 9 192 186 195 198 9 192 186 195 201 9 192 186 195 204 9 189 186 180 213 9 189 186 195 198 9 189 186 195 201 9 189 186 195 204 9 183 180 186 189 9 183 180 186 192 9 183 180 186 195 9 183 180 213 216 3 183 180 213 219 3 180 186 195 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852 858 867 870 9 852 858 867 873 9 852 891 897 900 2 849 846 852 855 3 849 846 852 858 3 849 846 852 891 3 846 852 858 861 9 846 852 858 864 9 936 933 939 942 1 936 933 -939 942 2 933 939 945 948 3 924 915 909 927 9 921 915 909 927 9 918 915 909 927 9 915 909 927 930 12 912 909 903 933 9 912 909 915 918 9 912 909 915 921 9 912 909 915 924 9 912 909 927 930 12 906 903 909 912 9 906 903 909 915 9 906 903 909 927 9 906 903 933 936 3 906 903 933 939 3 903 909 915 918 9 903 909 915 921 9 903 909 915 924 9 903 909 927 930 12 903 933 939 942 2 900 897 903 906 3 900 897 903 909 3 900 897 903 933 3 897 903 909 912 9 969 966 972 975 1 969 966 -972 975 2 966 972 978 981 3 957 951 945 966 9 957 951 960 963 16 954 951 945 966 9 954 951 960 963 16 948 945 951 954 9 948 945 951 957 9 948 945 951 960 9 948 945 966 969 3 948 945 966 972 3 945 951 960 963 16 945 966 972 975 2 942 939 945 948 3 942 939 945 951 3 942 939 945 966 3 939 945 951 954 9 939 945 951 957 9 1017 1014 1020 1023 1 1017 1014 -1020 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1167 1164 1170 1173 15 1161 1158 1155 1164 21 1158 1155 1164 1167 15 1155 1164 1170 1173 15 1152 1149 1155 1158 15 1152 1149 1155 1164 15 1149 1155 1158 1161 21 1149 1155 1164 1167 15 1146 1143 1140 1170 15 1146 1143 1149 1152 15 1146 1143 1149 1155 15 1143 1140 1170 1173 15 1140 1143 1149 1152 15 1140 1170 1164 1167 15 1137 1131 1125 1176 9 1137 1131 1140 1143 3 1137 1131 1140 1170 3 1134 1131 1125 1176 9 1134 1131 1140 1143 3 1134 1131 1140 1170 3 1131 1140 1143 1146 15 1131 1140 1170 1173 15 1128 1125 1131 1134 9 1128 1125 1131 1137 9 1128 1125 1131 1140 9 1128 1125 1176 1179 3 1128 1125 1176 1182 3 1125 1176 1182 1185 2 1122 1119 1125 1128 3 1122 1119 1125 1131 3 1122 1119 1125 1176 3 1119 1125 1131 1134 9 1119 1125 1131 1137 9 1221 1218 1224 1227 1 1221 1218 -1224 1227 2 1218 1224 1230 1233 3 1218 1224 1230 1236 3 1209 1200 1194 1212 9 1206 1200 1194 1212 9 1203 1200 1194 1212 9 1200 1194 1212 1215 12 1197 1194 1188 1218 9 1197 1194 1200 1203 9 1197 1194 1200 1206 9 1197 1194 1200 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2667 2727 2733 3 2667 2673 2682 2685 9 2667 2673 2682 2688 9 2667 2727 2733 2736 2 2664 2661 2667 2670 3 2664 2661 2667 2673 3 2664 2661 2667 2727 3 2661 2667 2673 2676 9 2661 2667 2673 2679 9 2751 2748 2754 2757 1 2751 2748 -2754 2757 2 2748 2754 2760 2763 3 2745 2739 2748 2751 3 2745 2739 2748 2754 3 2742 2739 2748 2751 3 2742 2739 2748 2754 3 2739 2748 2754 2757 2 2736 2733 2739 2742 3 2736 2733 2739 2745 3 2736 2733 2739 2748 3 2823 2820 2826 2829 1 2823 2820 -2826 2829 2 2820 2826 2832 2835 3 2808 2805 2811 2814 15 2808 2805 2811 2817 15 2802 2799 2805 2808 15 2802 2799 2805 2811 15 2799 2805 2811 2814 15 2796 2793 2790 2817 15 2796 2793 2799 2802 15 2796 2793 2799 2805 15 2793 2799 2805 2808 15 2790 2793 2799 2802 15 2790 2817 2811 2814 24 2787 2784 2790 2793 25 2787 2784 2790 2817 25 2784 2790 2793 2796 15 2781 2778 2775 2817 26 2781 2778 2784 2787 17 2781 2778 2784 2790 17 2775 2778 2784 2787 17 2775 2817 2811 2814 24 2772 2766 2760 2820 9 2772 2766 2775 2778 3 2772 2766 2775 2817 3 2769 2766 2760 2820 9 2769 2766 2775 2778 3 2769 2766 2775 2817 3 2766 2775 2778 2781 26 2763 2760 2766 2769 9 2763 2760 2766 2772 9 2763 2760 2766 2775 9 2763 2760 2820 2823 3 2763 2760 2820 2826 3 2760 2820 2826 2829 2 2757 2754 2760 2763 3 2757 2754 2760 2766 3 2757 2754 2760 2820 3 2754 2760 2766 2769 9 2754 2760 2766 2772 9 2868 2865 2871 2874 1 2868 2865 -2871 2874 2 2865 2871 2877 2880 3 2853 2847 2856 2859 3 2853 2847 2856 2862 3 2850 2847 2856 2859 3 2850 2847 2856 2862 3 2844 2838 2832 2865 9 2844 2838 2847 2850 9 2844 2838 2847 2853 9 2844 2838 2847 2856 9 2841 2838 2832 2865 9 2841 2838 2847 2850 9 2841 2838 2847 2853 9 2841 2838 2847 2856 9 2835 2832 2838 2841 9 2835 2832 2838 2844 9 2835 2832 2838 2847 9 2835 2832 2865 2868 3 2835 2832 2865 2871 3 2832 2838 2847 2850 9 2832 2838 2847 2853 9 2832 2865 2871 2874 2 2829 2826 2832 2835 3 2829 2826 2832 2838 3 2829 2826 2832 2865 3 2826 2832 2838 2841 9 2826 2832 2838 2844 9 2913 2910 2916 2919 1 2913 2910 -2916 2919 2 2910 2916 2922 2925 3 2910 2916 2922 2928 3 2898 2892 2901 2904 3 2898 2892 2901 2907 3 2895 2892 2901 2904 3 2895 2892 2901 2907 3 2889 2883 2877 2910 9 2889 2883 2892 2895 9 2889 2883 2892 2898 9 2889 2883 2892 2901 9 2886 2883 2877 2910 9 2886 2883 2892 2895 9 2886 2883 2892 2898 9 2886 2883 2892 2901 9 2880 2877 2883 2886 9 2880 2877 2883 2889 9 2880 2877 2883 2892 9 2880 2877 2910 2913 3 2880 2877 2910 2916 3 2877 2883 2892 2895 9 2877 2883 2892 2898 9 2877 2910 2916 2919 2 2874 2871 2877 2880 3 2874 2871 2877 2883 3 2874 2871 2877 2910 3 2871 2877 2883 2886 9 2871 2877 2883 2889 9 2934 2931 2937 2940 1 2934 2931 -2937 2940 2 2931 2937 2943 2946 3 2928 2922 2931 2934 3 2928 2922 2931 2937 3 2925 2922 2931 2934 3 2925 2922 2931 2937 3 2922 2931 2937 2940 2 2919 2916 2922 2925 3 2919 2916 2922 2928 3 2919 2916 2922 2931 3 2982 2979 2985 2988 1 2982 2979 -2985 2988 2 2979 2985 2991 2994 3 2964 2955 2949 2967 9 2961 2955 2949 2967 9 2958 2955 2949 2967 9 2955 2949 2967 2970 9 2955 2949 2967 2973 9 2955 2949 2967 2976 9 2952 2949 2943 2979 9 2952 2949 2955 2958 9 2952 2949 2955 2961 9 2952 2949 2955 2964 9 2952 2949 2967 2970 9 2952 2949 2967 2973 9 2952 2949 2967 2976 9 2946 2943 2949 2952 9 2946 2943 2949 2955 9 2946 2943 2949 2967 9 2946 2943 2979 2982 3 2946 2943 2979 2985 3 2943 2949 2955 2958 9 2943 2949 2955 2961 9 2943 2949 2955 2964 9 2943 2949 2967 2970 9 2943 2949 2967 2973 9 2943 2949 2967 2976 9 2943 2979 2985 2988 2 2940 2937 2943 2946 3 2940 2937 2943 2949 3 2940 2937 2943 2979 3 2937 2943 2949 2952 9 3012 3009 3015 3018 1 3012 3009 -3015 3018 2 3009 3015 3021 3024 3 3006 2997 2991 3009 9 3003 2997 2991 3009 9 3000 2997 2991 3009 9 2994 2991 2997 3000 9 2994 2991 2997 3003 9 2994 2991 2997 3006 9 2994 2991 3009 3012 3 2994 2991 3009 3015 3 2991 3009 3015 3018 2 2988 2985 2991 2994 3 2988 2985 2991 2997 3 2988 2985 2991 3009 3 2985 2991 2997 3000 9 2985 2991 2997 3003 9 2985 2991 2997 3006 9 3063 3060 3066 3069 1 3063 3060 -3066 3069 2 3060 3066 3072 3075 3 3048 3045 3051 3054 1 3048 3045 -3051 3054 2 3048 3045 3051 3057 1 3048 3045 -3051 3057 2 3042 3036 3045 3048 3 3042 3036 3045 3051 3 3039 3036 3045 3048 3 3039 3036 3045 3051 3 3036 3045 3051 3054 2 3036 3045 3051 3057 2 3033 3027 3021 3060 9 3033 3027 3036 3039 9 3033 3027 3036 3042 9 3033 3027 3036 3045 9 3030 3027 3021 3060 9 3030 3027 3036 3039 9 3030 3027 3036 3042 9 3030 3027 3036 3045 9 3024 3021 3027 3030 9 3024 3021 3027 3033 9 3024 3021 3027 3036 9 3024 3021 3060 3063 3 3024 3021 3060 3066 3 3021 3027 3036 3039 9 3021 3027 3036 3042 9 3021 3060 3066 3069 2 3018 3015 3021 3024 3 3018 3015 3021 3027 3 3018 3015 3021 3060 3 3015 3021 3027 3030 9 3015 3021 3027 3033 9 3114 3111 3117 3120 1 3114 3111 -3117 3120 2 3111 3117 3123 3126 3 3093 3087 3096 3099 22 3090 3087 3096 3099 22 3087 3096 3099 3102 22 3087 3096 3099 3105 22 3087 3096 3099 3108 22 3084 3078 3072 3111 9 3084 3078 3087 3090 9 3084 3078 3087 3093 9 3084 3078 3087 3096 9 3081 3078 3072 3111 9 3081 3078 3087 3090 9 3081 3078 3087 3093 9 3081 3078 3087 3096 9 3075 3072 3078 3081 9 3075 3072 3078 3084 9 3075 3072 3078 3087 9 3075 3072 3111 3114 3 3075 3072 3111 3117 3 3072 3078 3087 3090 9 3072 3078 3087 3093 9 3072 3111 3117 3120 2 3069 3066 3072 3075 3 3069 3066 3072 3078 3 3069 3066 3072 3111 3 3066 3072 3078 3081 9 3066 3072 3078 3084 9 3147 3144 3150 3153 1 3147 3144 -3150 3153 2 3144 3150 3156 3159 3 3135 3129 3123 3144 9 3135 3129 3138 3141 12 3132 3129 3123 3144 9 3132 3129 3138 3141 12 3126 3123 3129 3132 9 3126 3123 3129 3135 9 3126 3123 3129 3138 9 3126 3123 3144 3147 3 3126 3123 3144 3150 3 3123 3129 3138 3141 12 3123 3144 3150 3153 2 3120 3117 3123 3126 3 3120 3117 3123 3129 3 3120 3117 3123 3144 3 3117 3123 3129 3132 9 3117 3123 3129 3135 9 3195 3192 3198 3201 1 3195 3192 -3198 3201 2 3192 3198 3204 3207 3 3192 3198 3204 3210 3 3177 3168 3162 3180 9 3174 3168 3162 3180 9 3171 3168 3162 3180 9 3168 3162 3180 3183 9 3168 3162 3180 3186 9 3168 3162 3180 3189 9 3165 3162 3156 3192 9 3165 3162 3168 3171 9 3165 3162 3168 3174 9 3165 3162 3168 3177 9 3165 3162 3180 3183 9 3165 3162 3180 3186 9 3165 3162 3180 3189 9 3159 3156 3162 3165 9 3159 3156 3162 3168 9 3159 3156 3162 3180 9 3159 3156 3192 3195 3 3159 3156 3192 3198 3 3156 3162 3168 3171 9 3156 3162 3168 3174 9 3156 3162 3168 3177 9 3156 3162 3180 3183 9 3156 3162 3180 3186 9 3156 3162 3180 3189 9 3156 3192 3198 3201 2 3153 3150 3156 3159 3 3153 3150 3156 3162 3 3153 3150 3156 3192 3 3150 3156 3162 3165 9 3216 3213 3219 3222 1 3216 3213 -3219 3222 2 3213 3219 3225 3228 3 3210 3204 3213 3216 3 3210 3204 3213 3219 3 3207 3204 3213 3216 3 3207 3204 3213 3219 3 3204 3213 3219 3222 2 3201 3198 3204 3207 3 3201 3198 3204 3210 3 3201 3198 3204 3213 3 3267 3264 3270 3273 1 3267 3264 -3270 3273 2 3264 3270 3276 3279 3 3252 3249 3255 3258 1 3252 3249 -3255 3258 2 3252 3249 3255 3261 1 3252 3249 -3255 3261 2 3246 3240 3249 3252 3 3246 3240 3249 3255 3 3243 3240 3249 3252 3 3243 3240 3249 3255 3 3240 3249 3255 3258 2 3240 3249 3255 3261 2 3237 3231 3225 3264 9 3237 3231 3240 3243 9 3237 3231 3240 3246 9 3237 3231 3240 3249 9 3234 3231 3225 3264 9 3234 3231 3240 3243 9 3234 3231 3240 3246 9 3234 3231 3240 3249 9 3228 3225 3231 3234 9 3228 3225 3231 3237 9 3228 3225 3231 3240 9 3228 3225 3264 3267 3 3228 3225 3264 3270 3 3225 3231 3240 3243 9 3225 3231 3240 3246 9 3225 3264 3270 3273 2 3222 3219 3225 3228 3 3222 3219 3225 3231 3 3222 3219 3225 3264 3 3219 3225 3231 3234 9 3219 3225 3231 3237 9 3339 3336 3342 3345 1 3339 3336 -3342 3345 2 3336 3342 3348 3351 3 3324 3318 3315 3327 13 3321 3318 3315 3327 13 3318 3315 3327 3330 13 3318 3315 3327 3333 13 3312 3309 3315 3318 13 3312 3309 3315 3327 13 3309 3315 3318 3321 13 3309 3315 3318 3324 13 3309 3315 3327 3330 13 3309 3315 3327 3333 13 3306 3300 3309 3312 14 3306 3300 3309 3315 14 3303 3300 3309 3312 14 3303 3300 3309 3315 14 3297 3291 3300 3303 9 3297 3291 3300 3306 9 3297 3291 3300 3309 9 3294 3291 3300 3303 9 3294 3291 3300 3306 9 3294 3291 3300 3309 9 3291 3300 3309 3312 14 3288 3282 3276 3336 9 3288 3282 3291 3294 9 3288 3282 3291 3297 9 3288 3282 3291 3300 9 3285 3282 3276 3336 9 3285 3282 3291 3294 9 3285 3282 3291 3297 9 3285 3282 3291 3300 9 3282 3291 3300 3303 9 3282 3291 3300 3306 9 3279 3276 3282 3285 9 3279 3276 3282 3288 9 3279 3276 3282 3291 9 3279 3276 3336 3339 3 3279 3276 3336 3342 3 3276 3282 3291 3294 9 3276 3282 3291 3297 9 3276 3336 3342 3345 2 3273 3270 3276 3279 3 3273 3270 3276 3282 3 3273 3270 3276 3336 3 3270 3276 3282 3285 9 3270 3276 3282 3288 9 3369 3366 3372 3375 1 3369 3366 -3372 3375 2 3366 3372 3378 3381 3 3363 3354 3348 3366 9 3360 3354 3348 3366 9 3357 3354 3348 3366 9 3351 3348 3354 3357 9 3351 3348 3354 3360 9 3351 3348 3354 3363 9 3351 3348 3366 3369 3 3351 3348 3366 3372 3 3348 3366 3372 3375 2 3345 3342 3348 3351 3 3345 3342 3348 3354 3 3345 3342 3348 3366 3 3342 3348 3354 3357 9 3342 3348 3354 3360 9 3342 3348 3354 3363 9 3435 3432 3438 3441 1 3435 3432 -3438 3441 2 3432 3438 3444 3447 3 3417 3411 3420 3423 9 3417 3411 3420 3426 9 3417 3411 3420 3429 9 3414 3411 3420 3423 9 3414 3411 3420 3426 9 3414 3411 3420 3429 9 3408 3402 3411 3414 9 3408 3402 3411 3417 9 3408 3402 3411 3420 9 3405 3402 3411 3414 9 3405 3402 3411 3417 9 3405 3402 3411 3420 9 3402 3411 3420 3423 9 3402 3411 3420 3426 9 3402 3411 3420 3429 9 3399 3393 3402 3405 9 3399 3393 3402 3408 9 3399 3393 3402 3411 9 3396 3393 3402 3405 9 3396 3393 3402 3408 9 3396 3393 3402 3411 9 3393 3402 3411 3414 9 3393 3402 3411 3417 9 3390 3384 3378 3432 9 3390 3384 3393 3396 9 3390 3384 3393 3399 9 3390 3384 3393 3402 9 3387 3384 3378 3432 9 3387 3384 3393 3396 9 3387 3384 3393 3399 9 3387 3384 3393 3402 9 3384 3393 3402 3405 9 3384 3393 3402 3408 9 3381 3378 3384 3387 9 3381 3378 3384 3390 9 3381 3378 3384 3393 9 3381 3378 3432 3435 3 3381 3378 3432 3438 3 3378 3384 3393 3396 9 3378 3384 3393 3399 9 3378 3432 3438 3441 2 3375 3372 3378 3381 3 3375 3372 3378 3384 3 3375 3372 3378 3432 3 3372 3378 3384 3387 9 3372 3378 3384 3390 9 3492 3489 3495 3498 1 3492 3489 -3495 3498 2 3489 3495 3501 3504 3 3474 3465 3459 3477 9 3471 3465 3459 3477 9 3468 3465 3459 3477 9 3465 3459 3477 3480 9 3465 3459 3477 3483 9 3465 3459 3477 3486 9 3462 3459 3465 3468 9 3462 3459 3465 3471 9 3462 3459 3465 3474 9 3462 3459 3477 3480 9 3462 3459 3477 3483 9 3462 3459 3477 3486 9 3456 3450 3444 3489 9 3456 3450 3459 3462 9 3456 3450 3459 3465 9 3456 3450 3459 3477 9 3453 3450 3444 3489 9 3453 3450 3459 3462 9 3453 3450 3459 3465 9 3453 3450 3459 3477 9 3450 3459 3465 3468 9 3450 3459 3465 3471 9 3450 3459 3465 3474 9 3450 3459 3477 3480 9 3450 3459 3477 3483 9 3450 3459 3477 3486 9 3447 3444 3450 3453 9 3447 3444 3450 3456 9 3447 3444 3450 3459 9 3447 3444 3489 3492 3 3447 3444 3489 3495 3 3444 3450 3459 3462 9 3444 3489 3495 3498 2 3441 3438 3444 3447 3 3441 3438 3444 3450 3 3441 3438 3444 3489 3 3438 3444 3450 3453 9 3438 3444 3450 3456 9 3534 3531 3537 3540 1 3534 3531 -3537 3540 2 3531 3537 3543 3546 3 3522 3513 3507 3525 9 3519 3513 3507 3525 9 3516 3513 3507 3525 9 3513 3507 3525 3528 12 3510 3507 3501 3531 9 3510 3507 3513 3516 9 3510 3507 3513 3519 9 3510 3507 3513 3522 9 3510 3507 3525 3528 12 3504 3501 3507 3510 9 3504 3501 3507 3513 9 3504 3501 3507 3525 9 3504 3501 3531 3534 3 3504 3501 3531 3537 3 3501 3507 3513 3516 9 3501 3507 3513 3519 9 3501 3507 3513 3522 9 3501 3507 3525 3528 12 3501 3531 3537 3540 2 3498 3495 3501 3504 3 3498 3495 3501 3507 3 3498 3495 3501 3531 3 3495 3501 3507 3510 9 3591 3588 3594 3597 1 3591 3588 -3594 3597 2 3588 3594 3600 3603 3 3573 3567 3576 3579 9 3573 3567 3576 3582 9 3573 3567 3576 3585 9 3570 3567 3576 3579 9 3570 3567 3576 3582 9 3570 3567 3576 3585 9 3564 3555 3549 3567 9 3561 3555 3549 3567 9 3558 3555 3549 3567 9 3555 3549 3567 3570 9 3555 3549 3567 3573 9 3552 3549 3543 3588 9 3552 3549 3555 3558 9 3552 3549 3555 3561 9 3552 3549 3555 3564 9 3552 3549 3567 3570 9 3552 3549 3567 3573 9 3552 3549 3567 3576 9 3549 3567 3576 3579 9 3549 3567 3576 3582 9 3549 3567 3576 3585 9 3546 3543 3549 3552 9 3546 3543 3549 3555 9 3546 3543 3549 3567 9 3546 3543 3588 3591 3 3546 3543 3588 3594 3 3543 3549 3555 3558 9 3543 3549 3555 3561 9 3543 3549 3555 3564 9 3543 3549 3567 3570 9 3543 3549 3567 3573 9 3543 3588 3594 3597 2 3540 3537 3543 3546 3 3540 3537 3543 3549 3 3540 3537 3543 3588 3 3537 3543 3549 3552 9 3621 3627 3630 3633 3 3621 3627 3630 3636 3 3621 3627 3657 3660 3 3612 3606 3600 3621 9 3612 3606 3615 3618 12 3609 3606 3600 3621 9 3609 3606 3615 3618 12 3603 3600 3606 3609 9 3603 3600 3606 3612 9 3603 3600 3606 3615 9 3603 3600 3621 3624 3 3603 3600 3621 3627 3 3600 3606 3615 3618 12 3597 3594 3600 3603 3 3597 3594 3600 3606 3 3597 3594 3600 3621 3 3594 3600 3606 3609 9 3594 3600 3606 3612 9 3666 3663 3669 3672 1 3666 3663 -3669 3672 2 3663 3669 3675 3678 3 3660 3657 3663 3666 3 3660 3657 3663 3669 3 3657 3663 3669 3672 2 3654 3648 3657 3660 9 3654 3648 3657 3663 9 3651 3648 3657 3660 9 3651 3648 3657 3663 9 3645 3639 3648 3651 9 3645 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3741 3750 21 3744 3741 3750 3753 15 3741 3750 3756 3759 15 3738 3735 3741 3744 15 3738 3735 3741 3750 15 3735 3741 3744 3747 21 3735 3741 3750 3753 15 3732 3729 3726 3756 15 3732 3729 3735 3738 15 3732 3729 3735 3741 15 3729 3726 3756 3759 15 3726 3729 3735 3738 15 3726 3756 3750 3753 15 3723 3717 3711 3762 9 3723 3717 3726 3729 3 3723 3717 3726 3756 3 3720 3717 3711 3762 9 3720 3717 3726 3729 3 3720 3717 3726 3756 3 3717 3726 3729 3732 15 3717 3726 3756 3759 15 3714 3711 3717 3720 9 3714 3711 3717 3723 9 3714 3711 3717 3726 9 3714 3711 3762 3765 3 3714 3711 3762 3768 3 3711 3762 3768 3771 2 3708 3705 3711 3714 3 3708 3705 3711 3717 3 3708 3705 3711 3762 3 3705 3711 3717 3720 9 3705 3711 3717 3723 9 3795 3792 3798 3801 1 3795 3792 -3798 3801 2 3792 3798 3804 3807 3 3789 3780 3774 3792 9 3786 3780 3774 3792 9 3783 3780 3774 3792 9 3777 3774 3780 3783 9 3777 3774 3780 3786 9 3777 3774 3780 3789 9 3777 3774 3792 3795 3 3777 3774 3792 3798 3 3774 3792 3798 3801 2 3771 3768 3774 3777 3 3771 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3 3873 3867 3876 3879 3 3873 3867 3876 3882 3 3870 3867 3876 3879 3 3870 3867 3876 3882 3 3867 3876 3882 3885 2 3864 3861 3867 3870 3 3864 3861 3867 3873 3 3864 3861 3867 3876 3 3909 3906 3912 3915 1 3909 3906 -3912 3915 2 3906 3912 3918 3921 3 3903 3894 3888 3906 9 3900 3894 3888 3906 9 3897 3894 3888 3906 9 3891 3888 3894 3897 9 3891 3888 3894 3900 9 3891 3888 3894 3903 9 3891 3888 3906 3909 3 3891 3888 3906 3912 3 3888 3906 3912 3915 2 3885 3882 3888 3891 3 3885 3882 3888 3894 3 3885 3882 3888 3906 3 3882 3888 3894 3897 9 3882 3888 3894 3900 9 3882 3888 3894 3903 9 3951 3948 3954 3957 1 3951 3948 -3954 3957 2 3948 3954 3960 3963 3 3948 3954 3960 3966 3 3939 3930 3924 3942 9 3936 3930 3924 3942 9 3933 3930 3924 3942 9 3930 3924 3942 3945 12 3927 3924 3918 3948 9 3927 3924 3930 3933 9 3927 3924 3930 3936 9 3927 3924 3930 3939 9 3927 3924 3942 3945 12 3921 3918 3924 3927 9 3921 3918 3924 3930 9 3921 3918 3924 3942 9 3921 3918 3948 3951 3 3921 3918 3948 3954 3 3918 3924 3930 3933 9 3918 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1177 1178 0 1179 1180 1181 1182 1183 1184 1197 1180 1181 1182 1181 1182 1183 1184 1185 1186 1190 1197 1198 1199 1182 1183 1184 1197 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1197 1198 1199 1200 1201 1184 1185 1186 1190 1197 1198 1199 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1186 1187 1188 1189 1190 1191 1192 1193 1197 1187 1188 1189 1190 1191 1192 1193 1197 1188 1189 1190 1189 1190 1190 1191 1192 1193 1194 1195 1196 1197 1192 1193 1194 1195 1196 1193 1194 1195 1196 1194 1195 1196 1195 1196 1196 0 1198 1199 1200 1201 1202 1203 1208 1199 1200 1201 1200 1201 1202 1203 1204 1205 1206 1208 1209 1210 1201 1202 1203 1208 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1220 1203 1204 1205 1206 1208 1209 1210 1204 1205 1206 1207 1208 1209 1210 1205 1206 1207 1208 1206 1207 1208 1207 1208 0 1209 1210 1211 1212 1213 1214 1217 1220 1221 1222 1210 1211 1220 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1212 1213 1214 1215 1216 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1249 1251 1253 1254 1246 1247 1248 1253 1247 1248 1249 1250 1251 1252 1253 1248 1249 1251 1249 1250 1251 1252 1253 1254 1250 1251 1252 1253 1251 1252 1253 1254 1253 1254 1254 0 1256 1257 1258 1259 1260 1261 1265 1257 1258 1259 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1259 1260 1261 1265 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1261 1262 1263 1264 1265 1266 1267 1262 1263 1264 1265 1266 1267 1263 1264 1265 1264 1265 1265 1266 1267 1268 1269 1270 1271 1286 1267 1268 1269 1268 1269 1270 1271 1272 1273 1274 1286 1287 1288 1269 1270 1271 1286 1270 1271 1272 1273 1274 1275 1284 1286 1287 1288 1289 1290 1271 1272 1273 1274 1286 1287 1288 1272 1273 1274 1275 1276 1277 1282 1284 1285 1286 1287 1288 1273 1274 1275 1284 1286 1274 1275 1284 1286 1275 1276 1277 1278 1279 1282 1283 1284 1285 1286 1276 1277 1278 1279 1280 1282 1284 1285 1277 1278 1279 1284 1278 1279 1280 1281 1282 1283 1284 1279 1280 1282 1280 1281 1282 1283 1284 1285 1281 1282 1283 1284 1282 1283 1284 1285 1284 1285 1285 0 1287 1288 1289 1290 1291 1292 1293 1288 1289 1290 1289 1290 1291 1292 1293 1294 1295 1290 1291 1292 1293 1291 1292 1293 1294 1295 1296 1297 1292 1293 1294 1295 1293 1294 1295 1294 1295 1296 1297 1298 1299 1303 1295 1296 1297 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1297 1298 1299 1303 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1299 1300 1301 1302 1303 1304 1305 1300 1301 1302 1303 1304 1305 1301 1302 1303 1302 1303 1303 1304 1305 1306 1307 1308 1309 1317 1305 1306 1307 1306 1307 1308 1309 1310 1311 1315 1317 1318 1319 1307 1308 1309 1317 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1309 1310 1311 1315 1317 1318 1319 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1311 1312 1313 1314 1315 1316 1317 1312 1313 1314 1315 1316 1317 1313 1314 1315 1314 1315 1315 1316 1317 0 1318 1319 1320 1321 1322 1323 1324 1319 1320 1321 1320 1321 1322 1323 1324 1325 1326 1321 1322 1323 1324 1322 1323 1324 1325 1326 1327 1328 1323 1324 1325 1326 1324 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1359 1360 1361 1362 1360 1361 1362 1363 1364 1365 1366 1361 1362 1363 1364 1362 1363 1364 1363 1364 1365 1366 1367 1368 1381 1364 1365 1366 1365 1366 1367 1368 1369 1370 1374 1381 1382 1383 1366 1367 1368 1381 1367 1368 1369 1370 1371 1372 1373 1374 1375 1376 1377 1381 1382 1383 1384 1385 1368 1369 1370 1374 1381 1382 1383 1369 1370 1371 1372 1373 1374 1375 1376 1377 1378 1379 1380 1381 1382 1383 1370 1371 1372 1373 1374 1375 1376 1377 1381 1371 1372 1373 1374 1375 1376 1377 1381 1372 1373 1374 1373 1374 1374 1375 1376 1377 1378 1379 1380 1381 1376 1377 1378 1379 1380 1377 1378 1379 1380 1378 1379 1380 1379 1380 1380 0 1382 1383 1384 1385 1386 1387 1400 1383 1384 1385 1384 1385 1386 1387 1388 1389 1393 1400 1401 1402 1385 1386 1387 1400 1386 1387 1388 1389 1390 1391 1392 1393 1394 1395 1396 1400 1401 1402 1403 1412 1387 1388 1389 1393 1400 1401 1402 1388 1389 1390 1391 1392 1393 1394 1395 1396 1397 1398 1399 1400 1401 1402 1389 1390 1391 1392 1393 1394 1395 1396 1400 1390 1391 1392 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1496 1497 1498 1499 1500 1501 1502 1503 1504 1497 1498 1499 1500 1501 1502 1503 1504 1498 1499 1500 1499 1500 1500 1501 1502 1503 1504 1502 1503 1503 0 1505 1506 1507 1508 1509 1510 1524 1506 1507 1508 1507 1508 1509 1510 1511 1512 1513 1524 1525 1526 1508 1509 1510 1524 1509 1510 1511 1512 1513 1514 1522 1524 1525 1526 1527 1528 1510 1511 1512 1513 1524 1525 1526 1511 1512 1513 1514 1515 1516 1520 1522 1523 1524 1525 1526 1512 1513 1514 1522 1524 1513 1514 1522 1524 1514 1515 1516 1517 1518 1520 1521 1522 1523 1524 1515 1516 1517 1518 1519 1520 1522 1523 1516 1517 1518 1522 1517 1518 1519 1520 1521 1522 1518 1519 1520 1519 1520 1521 1522 1523 1520 1521 1522 1521 1522 1523 1522 1523 1523 0 1525 1526 1527 1528 1529 1530 1536 1526 1527 1528 1527 1528 1529 1530 1531 1532 1533 1536 1537 1538 1528 1529 1530 1536 1529 1530 1531 1532 1533 1534 1535 1536 1537 1538 1539 1540 1530 1531 1532 1533 1536 1537 1538 1531 1532 1533 1534 1535 1536 1537 1538 1532 1533 1534 1535 1536 1533 1534 1535 1536 1534 1535 1536 1535 0 1537 1538 1539 1540 1541 1542 1552 1538 1539 1540 1539 1540 1541 1542 1543 1544 1548 1552 1553 1554 1540 1541 1542 1552 1541 1542 1543 1544 1545 1546 1547 1548 1549 1550 1551 1552 1553 1554 1555 1556 1542 1543 1544 1548 1552 1553 1554 1543 1544 1545 1546 1547 1548 1549 1550 1551 1552 1553 1554 1544 1545 1546 1547 1548 1549 1550 1551 1552 1545 1546 1547 1548 1549 1550 1551 1552 1546 1547 1548 1547 1548 1548 1549 1550 1551 1552 1550 1551 1551 0 1553 1554 1555 1556 1557 1558 1567 1554 1555 1556 1555 1556 1557 1558 1559 1560 1561 1567 1568 1569 1556 1557 1558 1567 1557 1558 1559 1560 1561 1562 1563 1564 1567 1568 1569 1570 1571 1558 1559 1560 1561 1567 1568 1569 1559 1560 1561 1562 1563 1564 1565 1566 1567 1568 1569 1560 1561 1562 1563 1564 1567 1561 1562 1563 1564 1567 1562 1563 1564 1565 1566 1567 1563 1564 1565 1566 1564 1565 1566 1565 1566 1566 0 1568 1569 1570 1571 1572 1573 1586 1569 1570 1571 1570 1571 1572 1573 1574 1575 1576 1586 1587 1588 1571 1572 1573 1586 1572 1573 1574 1575 1576 1577 1578 1582 1586 1587 1588 1589 1590 1573 1574 1575 1576 1586 1587 1588 1574 1575 1576 1577 1578 1579 1580 1581 1582 1583 1584 1585 1586 1587 1588 1575 1576 1577 1578 1582 1586 1576 1577 1578 1582 1586 1577 1578 1579 1580 1581 1582 1583 1584 1585 1586 1578 1579 1580 1581 1582 1583 1584 1585 1579 1580 1581 1582 1583 1584 1585 1580 1581 1582 1581 1582 1582 1583 1584 1585 1584 1585 1585 0 1587 1588 1589 1590 1591 1592 1605 1588 1589 1590 1589 1590 1591 1592 1593 1594 1595 1605 1606 1607 1590 1591 1592 1605 1591 1592 1593 1594 1595 1596 1597 1601 1605 1606 1607 1608 1609 1592 1593 1594 1595 1605 1606 1607 1593 1594 1595 1596 1597 1598 1599 1600 1601 1602 1603 1604 1605 1606 1607 1594 1595 1596 1597 1601 1605 1595 1596 1597 1601 1605 1596 1597 1598 1599 1600 1601 1602 1603 1604 1605 1597 1598 1599 1600 1601 1602 1603 1604 1598 1599 1600 1601 1602 1603 1604 1599 1600 1601 1600 1601 1601 1602 1603 1604 1603 1604 1604 0 1606 1607 1608 1609 1610 1611 1627 1607 1608 1609 1608 1609 1610 1611 1612 1613 1614 1627 1628 1629 1609 1610 1611 1627 1610 1611 1612 1613 1614 1615 1616 1617 1627 1628 1629 1630 1631 1611 1612 1613 1614 1627 1628 1629 1612 1613 1614 1615 1616 1617 1618 1619 1620 1627 1628 1629 1613 1614 1615 1616 1617 1627 1614 1615 1616 1617 1627 1615 1616 1617 1618 1619 1620 1621 1622 1623 1627 1616 1617 1618 1619 1620 1617 1618 1619 1620 1618 1619 1620 1621 1622 1623 1624 1625 1626 1619 1620 1621 1622 1623 1620 1621 1622 1623 1621 1622 1623 1624 1625 1626 1622 1623 1624 1625 1626 1623 1624 1625 1626 1624 1625 1626 1625 1626 1626 0 1628 1629 1630 1631 1632 1633 1646 1629 1630 1631 1630 1631 1632 1633 1634 1635 1636 1646 1647 1648 1631 1632 1633 1646 1632 1633 1634 1635 1636 1637 1638 1642 1646 1647 1648 1649 1650 1633 1634 1635 1636 1646 1647 1648 1634 1635 1636 1637 1638 1639 1640 1641 1642 1643 1644 1645 1646 1647 1648 1635 1636 1637 1638 1642 1646 1636 1637 1638 1642 1646 1637 1638 1639 1640 1641 1642 1643 1644 1645 1646 1638 1639 1640 1641 1642 1643 1644 1645 1639 1640 1641 1642 1643 1644 1645 1640 1641 1642 1641 1642 1642 1643 1644 1645 1644 1645 1645 0 1647 1648 1649 1650 1651 1652 1661 1648 1649 1650 1649 1650 1651 1652 1653 1654 1655 1661 1662 1663 1650 1651 1652 1661 1651 1652 1653 1654 1655 1656 1657 1658 1661 1662 1663 1652 1653 1654 1655 1661 1662 1663 1653 1654 1655 1656 1657 1658 1659 1660 1661 1662 1663 1654 1655 1656 1657 1658 1661 1655 1656 1657 1658 1661 1656 1657 1658 1659 1660 1661 1657 1658 1659 1660 1658 1659 1660 1659 1660 1660 0 1662 1663 1663 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 CT HP HP C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT H1 H1 OH HO C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 H1 C O N H CT H1 CT HC HC C O2 O2 C O N H CT H1 H1 C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 H1 C O N H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT H1 H1 SH HS C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CT H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 H1 C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC C O2 O2 C O N H CT H1 H1 C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC C O N H H C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 H1 C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 H1 C O N H CT H1 CT HC HC C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 H1 C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 H1 C O N H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT H1 H1 OH HO C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CT H1 H1 C O N H CT H1 CT HC HC HC C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 H1 C O N H CT H1 CT HC HC CC NB CR H5 NA H CW H4 C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 H1 C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CT H1 CT HC HC HC C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O2 O2 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA 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 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 S 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 3 E E 3 E E B E E M E M E M E M E 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 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 S E M E M E M E 3 E E B B E B E B E S E S E M E M 3 E E 3 E E B E E M 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 3 E E 3 E E B E B B E E B E E M E M E M 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 3 E E E S 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 3 E E E 3 E E E M E M E M E 3 E E B E S E B E B E M E M E M E 3 E E B B E B E B S E S E S E M E M E M E 3 E 3 E E E S E M E M E M 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 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 E B E E M E M E M 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 3 E E 3 E E 3 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 S 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 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 B 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 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 B E S E S 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 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 3 E E 3 E 3 E E E 3 E E E M E M E M 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 3 E E B 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 3 E 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 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 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 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 3 E E S 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 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 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 3 E E 3 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 3 E E E S 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 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 3 E E B B E B E B S E S E S E M E M E M E 3 E E E M E M E M E 3 E E B B E B E B S E S 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 S E M E M E M E E M E M E M E 3 E E B E S E B E B E M E M 3 E E 3 E E B E E M E M E M E M 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 3 E E E 3 E E 3 E E E M E M 3 E E 3 E E B E E M 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 S E B E B E M E M E M 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 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 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 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 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 3 E E 3 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 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 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