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8 3 5 5 6 7 7 6 7 1 2 3 8 3 5 5 3 5 5 3 5 5 3 4 4 1 2 2 2 6 7 1 2 3 8 3 5 5 6 6 12 6 12 6 12 6 12 6 12 6 7 1 2 3 8 3 5 5 3 5 3 5 5 5 3 5 5 5 6 7 1 2 3 8 3 5 5 6 7 7 6 7 1 2 3 8 3 5 5 6 7 7 6 7 1 2 3 8 3 5 5 6 7 7 6 7 1 2 3 8 3 5 5 3 5 3 5 5 5 3 5 5 5 6 7 1 2 3 8 3 8 3 5 5 5 9 10 6 7 1 2 3 8 3 5 5 6 7 7 6 7 1 2 3 8 3 5 5 6 7 7 6 7 1 2 3 8 3 5 3 5 5 5 3 5 5 3 5 5 5 6 7 1 2 3 8 3 5 5 3 8 8 11 3 8 8 8 6 7 1 2 3 8 3 8 8 11 6 7 1 2 3 8 3 5 3 5 5 5 3 5 5 5 6 7 1 2 3 8 3 5 5 3 5 5 3 5 5 3 4 4 1 2 2 2 6 7 1 2 3 8 3 5 5 3 5 5 3 5 5 3 4 4 1 2 2 2 6 7 1 2 3 8 3 5 3 5 5 5 3 5 5 3 5 5 5 6 7 1 2 3 8 3 5 5 3 5 3 5 5 5 3 5 5 5 6 7 1 2 3 8 3 5 5 6 7 7 6 7 1 2 3 8 3 5 5 3 5 5 3 5 5 3 4 4 1 2 2 2 6 7 1 2 3 8 3 5 3 5 5 5 3 5 5 5 6 7 1 2 3 8 8 6 7 1 2 3 8 3 5 3 5 5 5 3 5 5 3 5 5 5 6 7 1 2 3 8 3 5 5 6 7 1 2 2 6 7 1 2 3 8 3 5 5 6 6 12 6 12 6 9 10 6 12 6 12 6 7 1 2 3 8 3 5 5 6 6 13 1 2 6 6 12 6 12 6 12 6 12 6 6 7 1 2 3 8 3 5 5 3 5 3 5 5 5 3 5 5 5 6 7 1 2 3 8 3 5 5 5 6 7 1 2 3 8 3 5 5 6 1 6 14 1 2 6 13 6 7 1 2 3 8 3 5 5 3 5 5 3 5 5 3 4 4 1 2 2 2 6 7 1 2 3 8 3 5 5 5 6 7 1 2 3 8 3 5 5 3 5 3 5 5 5 3 5 5 5 6 7 1 2 3 8 3 8 8 11 6 7 1 2 3 8 3 8 8 9 10 6 7 1 2 3 8 3 5 5 3 5 5 6 7 7 6 7 1 2 3 8 3 5 5 3 5 5 3 5 5 3 4 4 1 2 2 2 6 7 1 2 3 8 3 5 5 3 5 3 5 5 5 3 5 5 5 6 7 1 2 3 8 3 5 5 6 7 7 6 7 1 2 3 8 3 5 5 3 5 5 6 7 1 2 2 6 7 1 2 3 8 3 5 5 6 6 13 1 2 6 6 12 6 12 6 12 6 12 6 6 7 1 2 3 8 3 5 5 3 5 3 5 5 5 3 5 5 5 6 7 1 2 3 8 3 8 8 11 2 6 7 1 2 3 8 3 5 5 3 5 5 6 7 7 6 7 1 2 3 8 3 5 5 3 5 5 3 5 5 3 4 4 1 2 2 2 6 7 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 6 5 4 13 7 11 6 5 6 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 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 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 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 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 9 5 4 7 4 3 8 3 6 5 2 1 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 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 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 7 4 7 4 3 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 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 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 10 3 14 11 6 5 8 5 4 7 4 3 6 3 7 3 10 4 13 7 11 6 5 6 4 3 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 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 11 7 8 4 3 6 7 3 10 4 14 7 10 7 6 3 2 1 2 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 7 3 10 4 12 7 11 5 4 8 6 5 3 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 7 4 7 4 3 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 12 7 8 5 4 3 1 1 7 3 10 4 14 7 10 7 6 3 2 1 2 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 16 7 15 9 8 3 2 1 7 5 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 12 7 10 5 4 5 3 2 1 1 7 3 10 4 12 7 10 5 4 5 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 14 7 10 7 6 3 2 1 2 1 7 3 10 4 13 7 11 6 5 6 4 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 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 12 7 12 5 4 10 8 4 6 3 5 3 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 16 7 15 9 8 3 2 1 7 5 4 3 2 1 1 7 3 10 4 12 7 10 5 4 5 3 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 7 3 10 4 16 7 15 9 8 3 2 1 7 5 4 3 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 11 7 8 4 3 6 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 12 7 8 5 4 3 1 1 7 3 10 4 13 7 11 6 5 8 4 3 4 3 2 1 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 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 11 7 7 4 3 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 15 9 8 3 2 1 7 5 4 3 2 1 1 7 3 10 4 11 7 8 4 3 6 7 3 10 4 12 7 10 5 4 5 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 10 7 6 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 12 5 4 10 8 4 6 3 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 12 7 8 5 4 3 1 1 7 3 10 4 12 7 8 5 4 3 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 12 7 8 5 4 3 1 1 7 3 10 4 12 7 8 5 4 3 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 10 6 5 8 3 2 4 3 2 1 1 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 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 16 7 15 9 8 3 2 1 7 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 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 16 7 12 9 8 3 2 1 4 2 1 1 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 12 7 10 5 4 5 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 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 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 12 7 11 5 4 8 6 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 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 10 7 6 3 2 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 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 12 7 8 5 4 3 1 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 11 7 4 7 3 8 7 4 6 3 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 7 4 3 2 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 11 7 12 6 5 10 5 4 9 5 4 6 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 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) GLU GLN LEU THR LYS CYS GLU VAL PHE ARG GLU LEU LYS ASP LEU LYS GLY TYR GLY GLY VAL SER LEU PRO GLU TRP VAL CYX THR THR PHE HIS THR SER GLY TYR ASP THR GLN ALA ILE VAL GLN ASN ASN ASP SER THR GLU TYR GLY LEU PHE GLN ILE ASN ASN LYS ILE TRP CYX LYS ASP ASP GLN ASN PRO HIS SER SER ASN ILE CYX ASN ILE SER CYX ASP LYS PHE LEU ASP ASP ASP LEU THR ASP ASP ILE MET CYX VAL LYS LYS ILE LEU ASP LYS VAL GLY ILE ASN TYR TRP LEU ALA HIS LYS ALA LEU CYX SER GLU LYS LEU ASP GLN TRP LEU CYS GLU LYS %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 18 35 54 68 90 101 116 132 152 176 191 210 232 244 263 285 292 313 320 327 343 354 373 387 402 426 442 452 466 480 500 517 531 542 549 570 582 596 613 623 642 658 675 689 703 715 726 740 755 776 783 802 822 839 858 872 886 908 927 951 961 983 995 1007 1024 1038 1052 1069 1080 1091 1105 1124 1134 1148 1167 1178 1188 1200 1222 1242 1261 1273 1285 1297 1316 1330 1342 1354 1373 1390 1400 1416 1438 1460 1479 1498 1510 1532 1548 1555 1574 1588 1609 1633 1652 1662 1679 1701 1711 1730 1740 1751 1766 1788 1807 1819 1836 1860 1879 1890 1905 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 4.34000000e+02 3.67000000e+02 3.40000000e+02 3.10000000e+02 3.17000000e+02 6.56000000e+02 5.70000000e+02 3.37000000e+02 4.90000000e+02 3.20000000e+02 5.53000000e+02 2.37000000e+02 2.74000000e+02 3.17000000e+02 4.69000000e+02 3.67000000e+02 3.37000000e+02 4.81000000e+02 4.69000000e+02 4.50000000e+02 3.17000000e+02 5.46000000e+02 3.88000000e+02 4.27000000e+02 4.28000000e+02 4.47000000e+02 4.69000000e+02 2.27000000e+02 3.17000000e+02 4.10000000e+02 5.18000000e+02 4.88000000e+02 4.77000000e+02 1.66000000e+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.01000000e+00 1.47100000e+00 1.09000000e+00 1.52600000e+00 1.52200000e+00 1.25000000e+00 1.22900000e+00 1.44900000e+00 1.33500000e+00 1.41000000e+00 9.60000000e-01 1.81000000e+00 1.33600000e+00 1.51000000e+00 1.40000000e+00 1.08000000e+00 1.46300000e+00 1.34000000e+00 1.40900000e+00 1.36400000e+00 1.49500000e+00 1.35200000e+00 1.45900000e+00 1.38100000e+00 1.38000000e+00 1.41900000e+00 1.40400000e+00 1.81000000e+00 1.50400000e+00 1.39400000e+00 1.37100000e+00 1.33500000e+00 1.34300000e+00 2.03800000e+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 3.50000000e+01 5.00000000e+01 8.00000000e+01 6.30000000e+01 4.00000000e+01 7.00000000e+01 8.00000000e+01 8.00000000e+01 7.00000000e+01 8.00000000e+01 5.00000000e+01 5.00000000e+01 5.00000000e+01 8.00000000e+01 6.30000000e+01 3.50000000e+01 5.50000000e+01 5.00000000e+01 4.30000000e+01 6.30000000e+01 7.00000000e+01 6.30000000e+01 5.00000000e+01 5.00000000e+01 5.00000000e+01 5.00000000e+01 6.30000000e+01 7.00000000e+01 7.00000000e+01 6.30000000e+01 7.00000000e+01 7.00000000e+01 5.00000000e+01 7.00000000e+01 7.00000000e+01 6.30000000e+01 6.30000000e+01 6.30000000e+01 6.30000000e+01 5.00000000e+01 6.80000000e+01 6.30000000e+01 6.20000000e+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.91113635e+00 1.91113635e+00 1.94080691e+00 1.93906160e+00 1.91113635e+00 2.04203610e+00 2.19911580e+00 2.10137735e+00 2.03505475e+00 2.14501060e+00 2.06018755e+00 2.09439600e+00 2.12755730e+00 1.91462696e+00 1.92160830e+00 2.09439600e+00 1.89368305e+00 1.89542835e+00 1.67551680e+00 1.98967620e+00 2.09439600e+00 2.09439600e+00 2.06647075e+00 2.15024651e+00 1.97222290e+00 2.05948940e+00 2.01760145e+00 2.18166250e+00 2.24449449e+00 1.85703115e+00 1.89717366e+00 1.94778825e+00 2.14850120e+00 2.31779829e+00 1.82212455e+00 2.14151986e+00 1.89891909e+00 2.35445006e+00 2.02807341e+00 2.00189346e+00 1.80990716e+00 1.97396820e+00 1.72613140e+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556e-01 0.00000000e+00 0.00000000e+00 2.00000000e-01 4.00000000e-01 2.00000000e-01 1.60000000e-01 1.50000000e-01 2.00000000e+00 2.00000000e+00 2.70000000e-01 0.00000000e+00 4.20000000e-01 4.50000000e-01 1.58000000e+00 5.50000000e-01 8.00000000e-01 8.00000000e-02 2.50000000e+00 1.80000000e-01 2.50000000e-01 2.00000000e-01 0.00000000e+00 2.50000000e-01 1.66666667e-01 2.50000000e-01 3.62500000e+00 2.40000000e+00 2.30000000e+00 6.52500000e+00 1.67500000e+00 1.50000000e+00 1.52500000e+00 3.00000000e+00 3.50000000e+00 3.33333333e-01 5.37500000e+00 5.00000000e+00 2.32500000e+00 3.50000000e+00 6.00000000e-01 1.05000000e+01 1.10000000e+00 1.00000000e+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000e+00 2.00000000e+00 4.00000000e+00 2.00000000e+00 3.00000000e+00 1.00000000e+00 3.00000000e+00 3.00000000e+00 2.00000000e+00 1.00000000e+00 2.00000000e+00 1.00000000e+00 3.00000000e+00 1.00000000e+00 2.00000000e+00 3.00000000e+00 1.00000000e+00 3.00000000e+00 2.00000000e+00 3.00000000e+00 2.00000000e+00 1.00000000e+00 3.00000000e+00 1.00000000e+00 3.00000000e+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 2.00000000e+00 3.00000000e+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 %FLAG DIHEDRAL_PHASE %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 3.14159400e+00 3.14159400e+00 3.14159400e+00 0.00000000e+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 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 0.00000000e+00 3.14159400e+00 3.14159400e+00 3.14159400e+00 0.00000000e+00 0.00000000e+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 %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 8.96776989e+04 1.07193646e+02 9.71708117e+04 1.41077189e+03 7.51607703e+03 8.82619071e+05 2.27577561e+03 9.24822270e+05 2.01619733e+04 8.61541883e+04 8.19971662e+05 6.06829342e+05 1.02595236e+03 6.47841731e+05 1.12780457e+04 5.44261042e+04 5.74393458e+05 3.79876399e+05 6.20665997e+04 5.94667300e+01 6.78771368e+04 8.79040886e+02 4.98586848e+03 6.01816484e+04 3.69471530e+04 3.25969625e+03 7.44975864e+05 1.40467023e+03 7.91544157e+05 1.45985502e+04 6.82786631e+04 7.01803794e+05 4.71003287e+05 4.66922514e+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 2.01562190e+06 5.97860700e+03 2.09861767e+06 4.93469320e+04 2.02461849e+05 1.86068943e+06 1.32911052e+06 1.42791446e+05 1.61587928e+06 0.00000000e+00 4.19430400e+06 7.91627154e+04 8.90987508e+01 8.59947003e+04 1.21014911e+03 6.55825601e+03 7.62451550e+04 4.77908183e+04 4.33325458e+03 6.00750218e+04 0.00000000e+00 1.79647996e+05 5.71629601e+03 6.58473870e+04 6.63368273e+01 7.18621074e+04 9.55000044e+02 5.34045360e+03 6.37148278e+04 3.93690817e+04 3.50301067e+03 4.96707306e+04 0.00000000e+00 1.50848032e+05 4.64559155e+03 3.76169105e+03 5.46147253e+04 4.90239937e+01 5.98885646e+04 7.50063100e+02 4.33325458e+03 5.30987710e+04 3.23283631e+04 2.82099197e+03 4.09427581e+04 0.00000000e+00 1.26338489e+05 3.76169105e+03 3.03448006e+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 1.36131731e+02 2.59456373e+00 1.26919150e+02 9.41257003e+00 2.17257828e+01 6.53361429e+02 1.82891803e+01 5.99015525e+02 5.44372326e+01 1.12529845e+02 5.31102864e+02 6.77220874e+02 1.53505284e+01 6.26720080e+02 5.08951803e+01 1.11805549e+02 5.55666448e+02 5.64885984e+02 1.13252061e+02 1.93248820e+00 1.06076943e+02 7.42992380e+00 1.76949863e+01 9.40505980e+01 9.21192136e+01 1.43076527e+01 7.50714425e+02 1.79702257e+01 6.93079947e+02 5.79323581e+01 1.25287818e+02 6.14502845e+02 6.29300710e+02 1.03606917e+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 1.28923404e+03 3.87070358e+01 1.17824605e+03 1.11203892e+02 2.25248294e+02 1.04466382e+03 1.10369829e+03 1.89165096e+02 1.21753341e+03 0.00000000e+00 2.04800000e+03 1.26451907e+02 2.33864085e+00 1.18043746e+02 8.61880722e+00 2.00642027e+01 1.04660679e+02 1.03580945e+02 1.63092814e+01 1.16187983e+02 0.00000000e+00 2.09772716e+02 1.85196588e+01 1.15327881e+02 2.01792524e+00 1.07908863e+02 7.65648470e+00 1.81057616e+01 9.56748258e+01 9.40124296e+01 1.46638650e+01 1.05648788e+02 0.00000000e+00 1.92224012e+02 1.66953734e+01 1.50233639e+01 1.05031585e+02 1.73473071e+00 9.85097219e+01 6.78541827e+00 1.63092814e+01 8.73413012e+01 8.51921330e+01 1.31591746e+01 9.59185913e+01 0.00000000e+00 1.75916126e+02 1.50233639e+01 1.34932874e+01 1.20953369e+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 0 9 1 12 15 3 18 21 3 18 24 3 27 30 3 27 33 3 51 54 1 57 60 3 63 66 3 63 69 3 72 75 3 72 78 3 87 90 1 87 93 1 102 105 1 108 111 3 114 117 3 114 120 3 123 126 3 129 132 3 129 135 3 129 138 3 141 144 3 141 147 3 141 150 3 159 162 1 165 168 3 171 174 3 177 180 3 177 183 3 177 186 3 189 192 11 201 204 1 207 210 3 213 216 3 213 219 3 222 225 3 222 228 3 231 234 3 231 237 3 240 243 3 240 246 3 249 252 1 249 255 1 249 258 1 267 270 1 273 276 3 279 282 3 279 285 3 288 291 13 300 303 1 306 309 3 312 315 3 312 318 3 321 324 3 321 327 3 345 348 1 351 354 3 357 360 3 363 366 3 363 369 3 363 372 3 375 378 3 375 381 3 375 384 3 393 396 1 399 402 3 405 408 3 405 411 3 417 420 16 423 426 16 429 432 16 435 438 16 441 444 16 453 456 1 459 462 3 465 468 3 465 471 3 474 477 3 474 480 3 483 486 3 483 489 3 492 495 1 501 504 1 501 507 1 510 513 1 510 516 1 525 528 1 531 534 3 537 540 3 537 543 3 546 549 3 546 552 3 570 573 1 576 579 3 582 585 3 582 588 3 591 594 3 597 600 3 597 603 3 597 606 3 609 612 3 609 615 3 609 618 3 627 630 1 633 636 3 639 642 3 639 645 3 648 651 3 648 654 3 657 660 3 657 663 3 666 669 3 666 672 3 675 678 1 675 681 1 675 684 1 693 696 1 699 702 3 705 708 3 705 711 3 729 732 1 735 738 3 741 744 3 741 747 3 750 753 3 756 759 3 756 762 3 756 765 3 768 771 3 768 774 3 768 777 3 786 789 1 792 795 3 798 801 3 798 804 3 807 810 3 807 813 3 816 819 3 816 822 3 825 828 3 825 831 3 834 837 1 834 840 1 834 843 1 852 855 1 858 861 3 858 864 3 873 876 1 879 882 3 885 888 3 885 891 3 897 900 16 903 906 16 912 915 11 918 921 16 924 927 16 936 939 1 942 945 3 942 948 3 957 960 1 963 966 3 963 969 3 978 981 1 984 987 3 990 993 3 996 999 3 996 1002 3 996 1005 3 1008 1011 3 1008 1014 3 1008 1017 3 1026 1029 1 1032 1035 3 1038 1041 3 1038 1044 3 1047 1050 11 1059 1062 1 1065 1068 3 1071 1074 3 1071 1077 3 1080 1083 3 1086 1089 3 1086 1092 3 1086 1095 3 1098 1101 3 1098 1104 3 1098 1107 3 1119 1122 3 1119 1125 3 1128 1131 3 1128 1134 3 1137 1140 3 1137 1143 3 1146 1149 3 1158 1161 1 1164 1167 3 1170 1173 3 1170 1176 3 1179 1182 3 1179 1185 3 1203 1206 1 1209 1212 3 1215 1218 3 1215 1221 3 1227 1230 16 1233 1236 1 1242 1245 16 1248 1251 16 1254 1257 16 1260 1263 16 1275 1278 1 1281 1284 3 1287 1290 3 1293 1296 3 1293 1299 3 1293 1302 3 1305 1308 3 1305 1311 3 1305 1314 3 1323 1326 1 1329 1332 3 1335 1338 3 1335 1341 3 1353 1356 1 1359 1362 3 1365 1368 3 1371 1374 3 1371 1377 3 1371 1380 3 1383 1386 11 1395 1398 1 1401 1404 3 1407 1410 3 1413 1416 3 1413 1419 3 1413 1422 3 1425 1428 11 1437 1440 1 1443 1446 3 1449 1452 3 1449 1455 3 1461 1464 16 1467 1470 16 1473 1476 16 1479 1482 16 1485 1488 16 1497 1500 1 1503 1506 3 1509 1512 3 1509 1515 3 1524 1527 16 1530 1533 1 1536 1539 16 1548 1551 1 1554 1557 3 1560 1563 3 1566 1569 3 1566 1572 3 1566 1575 3 1578 1581 11 1590 1593 1 1596 1599 3 1602 1605 3 1602 1608 3 1611 1614 11 1623 1626 1 1629 1632 3 1629 1635 3 1644 1647 1 1650 1653 3 1656 1659 3 1656 1662 3 1668 1671 16 1674 1677 16 1683 1686 11 1689 1692 16 1695 1698 16 1707 1710 1 1713 1716 3 1719 1722 3 1719 1725 3 1743 1746 1 1749 1752 3 1755 1758 3 1761 1764 3 1761 1767 3 1761 1770 3 1773 1776 11 1785 1788 1 1791 1794 3 1797 1800 3 1797 1803 3 1806 1809 3 1806 1812 3 1821 1824 1 1821 1827 1 1836 1839 1 1842 1845 3 1848 1851 3 1848 1854 3 1848 1857 3 1866 1869 1 1872 1875 3 1878 1881 3 1884 1887 3 1884 1890 3 1884 1893 3 1896 1899 3 1896 1902 3 1905 1908 3 1905 1911 3 1905 1914 3 1923 1926 1 1929 1932 3 1935 1938 3 1941 1944 3 1941 1947 3 1941 1950 3 1953 1956 3 1953 1959 3 1953 1962 3 1971 1974 1 1977 1980 3 1983 1986 3 1983 1989 3 1992 1995 3 1992 1998 3 2007 2010 1 2007 2013 1 2022 2025 1 2028 2031 3 2034 2037 3 2034 2040 3 2049 2052 1 2049 2055 1 2064 2067 1 2070 2073 3 2076 2079 3 2076 2082 3 2091 2094 1 2091 2097 1 2106 2109 1 2112 2115 3 2118 2121 3 2118 2124 3 2142 2145 1 2148 2151 3 2154 2157 3 2154 2160 3 2163 2166 11 2175 2178 1 2181 2184 3 2187 2190 3 2193 2196 3 2193 2199 3 2193 2202 3 2205 2208 11 2217 2220 1 2223 2226 3 2229 2232 3 2229 2235 3 2238 2241 3 2238 2244 3 2262 2265 1 2268 2271 3 2274 2277 3 2274 2280 3 2286 2289 16 2292 2295 16 2301 2304 11 2307 2310 16 2313 2316 16 2325 2328 1 2331 2334 3 2331 2337 3 2346 2349 1 2352 2355 3 2358 2361 3 2358 2364 3 2367 2370 3 2373 2376 3 2373 2379 3 2373 2382 3 2385 2388 3 2385 2391 3 2385 2394 3 2403 2406 1 2409 2412 3 2415 2418 3 2415 2421 3 2427 2430 16 2433 2436 16 2439 2442 16 2445 2448 16 2451 2454 16 2463 2466 1 2469 2472 3 2475 2478 3 2475 2481 3 2484 2487 3 2484 2490 3 2499 2502 1 2499 2505 1 2514 2517 1 2520 2523 3 2526 2529 3 2532 2535 3 2532 2538 3 2532 2541 3 2544 2547 3 2544 2550 3 2553 2556 3 2553 2559 3 2553 2562 3 2571 2574 1 2577 2580 3 2583 2586 3 2583 2589 3 2598 2601 1 2598 2604 1 2613 2616 1 2619 2622 3 2625 2628 3 2625 2631 3 2640 2643 1 2640 2646 1 2655 2658 1 2661 2664 3 2667 2670 3 2667 2673 3 2676 2679 3 2676 2682 3 2685 2688 3 2685 2691 3 2694 2697 3 2694 2700 3 2703 2706 1 2703 2709 1 2703 2712 1 2721 2724 1 2727 2730 3 2733 2736 3 2739 2742 3 2739 2745 3 2739 2748 3 2751 2754 3 2751 2757 3 2760 2763 3 2760 2766 3 2760 2769 3 2778 2781 1 2784 2787 3 2790 2793 3 2790 2796 3 2802 2805 16 2808 2811 1 2817 2820 16 2823 2826 16 2829 2832 16 2835 2838 16 2850 2853 1 2856 2859 3 2862 2865 3 2862 2868 3 2880 2883 1 2886 2889 3 2892 2895 3 2892 2898 3 2901 2904 3 2901 2907 3 2910 2913 3 2910 2916 3 2919 2922 3 2919 2925 3 2928 2931 1 2928 2934 1 2928 2937 1 2946 2949 1 2952 2955 3 2958 2961 3 2958 2964 3 2982 2985 1 2988 2991 3 2994 2997 3 2994 3000 3 3018 3021 1 3024 3027 3 3030 3033 3 3030 3036 3 3039 3042 3 3039 3045 3 3054 3057 1 3054 3060 1 3069 3072 1 3075 3078 3 3081 3084 3 3081 3087 3 3096 3099 1 3096 3102 1 3114 3117 3 3114 3120 3 3123 3126 3 3123 3129 3 3132 3135 3 3132 3138 3 3141 3144 3 3153 3156 1 3159 3162 3 3165 3168 3 3165 3171 3 3180 3183 16 3186 3189 1 3192 3195 16 3204 3207 1 3210 3213 3 3216 3219 3 3216 3222 3 3225 3228 11 3237 3240 1 3243 3246 3 3249 3252 3 3249 3255 3 3258 3261 11 3270 3273 1 3276 3279 3 3282 3285 3 3282 3288 3 3297 3300 1 3297 3303 1 3312 3315 1 3318 3321 3 3324 3327 3 3330 3333 3 3330 3336 3 3330 3339 3 3342 3345 3 3342 3348 3 3351 3354 3 3351 3357 3 3351 3360 3 3369 3372 1 3375 3378 3 3381 3384 3 3381 3387 3 3399 3402 1 3405 3408 3 3411 3414 3 3411 3417 3 3426 3429 1 3426 3432 1 3441 3444 1 3447 3450 3 3453 3456 3 3459 3462 3 3459 3465 3 3459 3468 3 3471 3474 3 3471 3477 3 3480 3483 3 3480 3486 3 3480 3489 3 3498 3501 1 3504 3507 3 3510 3513 3 3510 3516 3 3519 3522 11 3531 3534 1 3537 3540 3 3543 3546 3 3543 3549 3 3561 3564 1 3567 3570 3 3573 3576 3 3573 3579 3 3597 3600 1 3603 3606 3 3609 3612 3 3609 3615 3 3618 3621 3 3618 3624 3 3627 3630 3 3627 3633 3 3636 3639 3 3636 3642 3 3645 3648 1 3645 3651 1 3645 3654 1 3663 3666 1 3669 3672 3 3675 3678 3 3675 3681 3 3687 3690 16 3693 3696 16 3699 3702 16 3705 3708 16 3711 3714 16 3723 3726 1 3729 3732 3 3735 3738 3 3735 3741 3 3744 3747 3 3750 3753 3 3750 3756 3 3750 3759 3 3762 3765 3 3762 3768 3 3762 3771 3 3780 3783 1 3786 3789 3 3792 3795 3 3792 3798 3 3816 3819 1 3822 3825 3 3828 3831 3 3828 3834 3 3852 3855 1 3858 3861 3 3864 3867 3 3864 3870 3 3888 3891 1 3894 3897 3 3900 3903 3 3900 3906 3 3909 3912 3 3915 3918 3 3915 3921 3 3915 3924 3 3927 3930 3 3927 3933 3 3927 3936 3 3945 3948 1 3951 3954 3 3957 3960 3 3963 3966 3 3963 3969 3 3963 3972 3 3975 3978 11 3987 3990 1 3993 3996 3 3999 4002 3 3999 4005 3 4023 4026 1 4029 4032 3 4035 4038 3 4035 4041 3 4059 4062 1 4065 4068 3 4071 4074 3 4077 4080 3 4077 4083 3 4077 4086 3 4089 4092 3 4089 4095 3 4098 4101 3 4098 4104 3 4098 4107 3 4116 4119 1 4122 4125 3 4128 4131 3 4128 4134 3 4137 4140 3 4137 4143 3 4149 4152 3 4149 4155 3 4149 4158 3 4167 4170 1 4173 4176 3 4179 4182 3 4179 4185 3 4197 4200 1 4203 4206 3 4209 4212 3 4215 4218 3 4215 4221 3 4215 4224 3 4227 4230 3 4227 4233 3 4227 4236 3 4245 4248 1 4251 4254 3 4257 4260 3 4257 4263 3 4266 4269 3 4266 4272 3 4275 4278 3 4275 4281 3 4284 4287 3 4284 4290 3 4293 4296 1 4293 4299 1 4293 4302 1 4311 4314 1 4317 4320 3 4323 4326 3 4323 4329 3 4332 4335 3 4332 4338 3 4341 4344 3 4341 4347 3 4350 4353 3 4350 4356 3 4359 4362 1 4359 4365 1 4359 4368 1 4377 4380 1 4383 4386 3 4389 4392 3 4395 4398 3 4395 4401 3 4395 4404 3 4407 4410 3 4407 4413 3 4416 4419 3 4416 4422 3 4416 4425 3 4434 4437 1 4440 4443 3 4446 4449 3 4446 4452 3 4455 4458 3 4461 4464 3 4461 4467 3 4461 4470 3 4473 4476 3 4473 4479 3 4473 4482 3 4491 4494 1 4497 4500 3 4503 4506 3 4503 4509 3 4527 4530 1 4533 4536 3 4539 4542 3 4539 4545 3 4548 4551 3 4548 4554 3 4557 4560 3 4557 4563 3 4566 4569 3 4566 4572 3 4575 4578 1 4575 4581 1 4575 4584 1 4593 4596 1 4599 4602 3 4605 4608 3 4611 4614 3 4611 4617 3 4611 4620 3 4623 4626 3 4623 4629 3 4623 4632 3 4641 4644 1 4647 4650 3 4647 4653 3 4662 4665 1 4668 4671 3 4674 4677 3 4680 4683 3 4680 4686 3 4680 4689 3 4692 4695 3 4692 4698 3 4701 4704 3 4701 4707 3 4701 4710 3 4719 4722 1 4725 4728 3 4731 4734 3 4731 4737 3 4746 4749 1 4746 4752 1 4761 4764 1 4767 4770 3 4773 4776 3 4773 4779 3 4785 4788 16 4791 4794 16 4800 4803 11 4806 4809 16 4812 4815 16 4824 4827 1 4830 4833 3 4836 4839 3 4836 4842 3 4848 4851 16 4854 4857 1 4863 4866 16 4869 4872 16 4875 4878 16 4881 4884 16 4896 4899 1 4902 4905 3 4908 4911 3 4908 4914 3 4917 4920 3 4923 4926 3 4923 4929 3 4923 4932 3 4935 4938 3 4935 4941 3 4935 4944 3 4953 4956 1 4959 4962 3 4965 4968 3 4965 4971 3 4965 4974 3 4983 4986 1 4989 4992 3 4995 4998 3 4995 5001 3 5010 5013 16 5016 5019 1 5022 5025 16 5034 5037 1 5040 5043 3 5046 5049 3 5046 5052 3 5055 5058 3 5055 5061 3 5064 5067 3 5064 5070 3 5073 5076 3 5073 5079 3 5082 5085 1 5082 5088 1 5082 5091 1 5100 5103 1 5106 5109 3 5112 5115 3 5112 5118 3 5112 5121 3 5130 5133 1 5136 5139 3 5142 5145 3 5142 5148 3 5151 5154 3 5157 5160 3 5157 5163 3 5157 5166 3 5169 5172 3 5169 5175 3 5169 5178 3 5187 5190 1 5193 5196 3 5199 5202 3 5199 5205 3 5217 5220 1 5223 5226 3 5229 5232 3 5229 5235 3 5238 5241 11 5250 5253 1 5256 5259 3 5262 5265 3 5262 5268 3 5271 5274 3 5271 5277 3 5295 5298 1 5301 5304 3 5307 5310 3 5307 5313 3 5316 5319 3 5316 5322 3 5325 5328 3 5325 5331 3 5334 5337 3 5334 5340 3 5343 5346 1 5343 5349 1 5343 5352 1 5361 5364 1 5367 5370 3 5373 5376 3 5373 5379 3 5382 5385 3 5388 5391 3 5388 5394 3 5388 5397 3 5400 5403 3 5400 5406 3 5400 5409 3 5418 5421 1 5424 5427 3 5430 5433 3 5430 5436 3 5454 5457 1 5460 5463 3 5466 5469 3 5466 5472 3 5475 5478 3 5475 5481 3 5490 5493 1 5490 5496 1 5505 5508 1 5511 5514 3 5517 5520 3 5517 5523 3 5529 5532 16 5535 5538 1 5544 5547 16 5550 5553 16 5556 5559 16 5562 5565 16 5577 5580 1 5583 5586 3 5589 5592 3 5589 5595 3 5598 5601 3 5604 5607 3 5604 5610 3 5604 5613 3 5616 5619 3 5616 5622 3 5616 5625 3 5634 5637 1 5640 5643 3 5646 5649 3 5646 5652 3 5655 5658 13 5667 5670 1 5673 5676 3 5679 5682 3 5679 5685 3 5688 5691 3 5688 5694 3 5712 5715 1 5718 5721 3 5724 5727 3 5724 5730 3 5733 5736 3 5733 5739 3 5742 5745 3 5742 5748 3 5751 5754 3 5751 5757 3 5760 5763 1 5760 5766 1 5760 5769 1 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 2 12 18 4 12 45 5 18 27 4 27 36 5 36 39 6 36 42 6 45 48 7 51 57 8 57 63 4 57 96 5 63 72 4 72 81 5 81 84 7 81 87 9 96 99 7 51 45 9 102 108 8 108 114 4 108 153 5 114 123 4 123 129 4 123 141 4 153 156 7 102 96 9 159 165 8 165 171 4 165 195 5 171 177 4 171 189 10 195 198 7 159 153 9 201 207 8 207 213 4 207 261 5 213 222 4 222 231 4 231 240 4 240 249 2 261 264 7 201 195 9 267 273 8 273 279 4 273 294 5 279 288 12 294 297 7 267 261 9 300 306 8 306 312 4 306 339 5 312 321 4 321 330 5 330 333 6 330 336 6 339 342 7 300 294 9 345 351 8 351 357 4 351 387 5 357 363 4 357 375 4 387 390 7 345 339 9 393 399 8 399 405 4 399 447 5 405 414 14 414 417 15 414 441 15 417 423 15 423 429 15 429 435 15 435 441 15 447 450 7 393 387 9 453 459 8 459 465 4 459 519 5 465 474 4 474 483 4 483 492 17 492 498 18 498 501 18 498 510 18 519 522 7 453 447 9 525 531 8 531 537 4 531 564 5 537 546 4 546 555 5 555 558 6 555 561 6 564 567 7 525 519 9 570 576 8 576 582 4 576 621 5 582 591 4 591 597 4 591 609 4 621 624 7 570 564 9 627 633 8 633 639 4 633 687 5 639 648 4 648 657 4 657 666 4 666 675 2 687 690 7 627 621 9 693 699 8 699 705 4 699 723 5 705 714 5 714 717 6 714 720 6 723 726 7 693 687 9 729 735 8 735 741 4 735 780 5 741 750 4 750 756 4 750 768 4 780 783 7 729 723 9 786 792 8 792 798 4 792 846 5 798 807 4 807 816 4 816 825 4 825 834 2 846 849 7 786 780 9 852 858 8 858 867 5 867 870 7 852 846 9 873 879 8 879 885 4 879 930 5 885 894 14 894 897 15 894 924 15 897 903 15 903 909 19 909 912 20 909 918 19 918 924 15 930 933 7 873 867 9 936 942 8 942 951 5 951 954 7 936 930 9 957 963 8 963 972 5 972 975 7 957 951 9 978 984 8 984 990 4 984 1020 5 990 996 4 990 1008 4 1020 1023 7 978 972 9 1026 1032 8 1032 1038 4 1032 1053 5 1038 1047 10 1053 1056 7 1026 1020 9 1059 1065 8 1065 1071 4 1065 1110 5 1071 1080 4 1080 1086 4 1080 1098 4 1110 1113 7 1059 1053 9 1116 1119 8 1116 1146 8 1119 1128 4 1128 1137 4 1137 1146 4 1146 1152 5 1152 1155 7 1116 1110 9 1158 1164 8 1164 1170 4 1164 1197 5 1170 1179 4 1179 1188 5 1188 1191 6 1188 1194 6 1197 1200 7 1158 1152 9 1203 1209 8 1209 1215 4 1209 1269 5 1215 1224 21 1224 1227 22 1224 1266 23 1227 1233 24 1233 1239 25 1239 1242 15 1239 1266 26 1242 1248 15 1248 1254 15 1254 1260 15 1260 1266 27 1269 1272 7 1203 1197 9 1275 1281 8 1281 1287 4 1281 1317 5 1287 1293 4 1287 1305 4 1317 1320 7 1275 1269 9 1323 1329 8 1329 1335 4 1329 1347 5 1335 1344 28 1347 1350 7 1323 1317 9 1353 1359 8 1359 1365 4 1359 1389 5 1365 1371 4 1365 1383 10 1389 1392 7 1353 1347 9 1395 1401 8 1401 1407 4 1401 1431 5 1407 1413 4 1407 1425 10 1431 1434 7 1395 1389 9 1437 1443 8 1443 1449 4 1443 1491 5 1449 1458 14 1458 1461 15 1458 1485 15 1461 1467 15 1467 1473 15 1473 1479 15 1479 1485 15 1491 1494 7 1437 1431 9 1497 1503 8 1503 1509 4 1503 1542 5 1509 1518 29 1518 1521 30 1518 1536 31 1521 1524 32 1524 1530 33 1530 1536 24 1542 1545 7 1497 1491 9 1548 1554 8 1554 1560 4 1554 1584 5 1560 1566 4 1560 1578 10 1584 1587 7 1548 1542 9 1590 1596 8 1596 1602 4 1596 1617 5 1602 1611 10 1617 1620 7 1590 1584 9 1623 1629 8 1629 1638 5 1638 1641 7 1623 1617 9 1644 1650 8 1650 1656 4 1650 1701 5 1656 1665 14 1665 1668 15 1665 1695 15 1668 1674 15 1674 1680 19 1680 1683 20 1680 1689 19 1689 1695 15 1701 1704 7 1644 1638 9 1707 1713 8 1713 1719 4 1713 1737 5 1719 1728 5 1728 1731 6 1728 1734 6 1737 1740 7 1707 1701 9 1743 1749 8 1749 1755 4 1749 1779 5 1755 1761 4 1755 1773 10 1779 1782 7 1743 1737 9 1785 1791 8 1791 1797 4 1791 1830 5 1797 1806 4 1806 1815 5 1815 1818 7 1815 1821 9 1830 1833 7 1785 1779 9 1836 1842 8 1842 1848 4 1842 1860 5 1860 1863 7 1836 1830 9 1866 1872 8 1872 1878 4 1872 1917 5 1878 1884 4 1878 1896 4 1896 1905 4 1917 1920 7 1866 1860 9 1923 1929 8 1929 1935 4 1929 1965 5 1935 1941 4 1935 1953 4 1965 1968 7 1923 1917 9 1971 1977 8 1977 1983 4 1977 2016 5 1983 1992 4 1992 2001 5 2001 2004 7 2001 2007 9 2016 2019 7 1971 1965 9 2022 2028 8 2028 2034 4 2028 2058 5 2034 2043 5 2043 2046 7 2043 2049 9 2058 2061 7 2022 2016 9 2064 2070 8 2070 2076 4 2070 2100 5 2076 2085 5 2085 2088 7 2085 2091 9 2100 2103 7 2064 2058 9 2106 2112 8 2112 2118 4 2112 2136 5 2118 2127 5 2127 2130 6 2127 2133 6 2136 2139 7 2106 2100 9 2142 2148 8 2148 2154 4 2148 2169 5 2154 2163 10 2169 2172 7 2142 2136 9 2175 2181 8 2181 2187 4 2181 2211 5 2187 2193 4 2187 2205 10 2211 2214 7 2175 2169 9 2217 2223 8 2223 2229 4 2223 2256 5 2229 2238 4 2238 2247 5 2247 2250 6 2247 2253 6 2256 2259 7 2217 2211 9 2262 2268 8 2268 2274 4 2268 2319 5 2274 2283 14 2283 2286 15 2283 2313 15 2286 2292 15 2292 2298 19 2298 2301 20 2298 2307 19 2307 2313 15 2319 2322 7 2262 2256 9 2325 2331 8 2331 2340 5 2340 2343 7 2325 2319 9 2346 2352 8 2352 2358 4 2352 2397 5 2358 2367 4 2367 2373 4 2367 2385 4 2397 2400 7 2346 2340 9 2403 2409 8 2409 2415 4 2409 2457 5 2415 2424 14 2424 2427 15 2424 2451 15 2427 2433 15 2433 2439 15 2439 2445 15 2445 2451 15 2457 2460 7 2403 2397 9 2463 2469 8 2469 2475 4 2469 2508 5 2475 2484 4 2484 2493 5 2493 2496 7 2493 2499 9 2508 2511 7 2463 2457 9 2514 2520 8 2520 2526 4 2520 2565 5 2526 2532 4 2526 2544 4 2544 2553 4 2565 2568 7 2514 2508 9 2571 2577 8 2577 2583 4 2577 2607 5 2583 2592 5 2592 2595 7 2592 2598 9 2607 2610 7 2571 2565 9 2613 2619 8 2619 2625 4 2619 2649 5 2625 2634 5 2634 2637 7 2634 2640 9 2649 2652 7 2613 2607 9 2655 2661 8 2661 2667 4 2661 2715 5 2667 2676 4 2676 2685 4 2685 2694 4 2694 2703 2 2715 2718 7 2655 2649 9 2721 2727 8 2727 2733 4 2727 2772 5 2733 2739 4 2733 2751 4 2751 2760 4 2772 2775 7 2721 2715 9 2778 2784 8 2784 2790 4 2784 2844 5 2790 2799 21 2799 2802 22 2799 2841 23 2802 2808 24 2808 2814 25 2814 2817 15 2814 2841 26 2817 2823 15 2823 2829 15 2829 2835 15 2835 2841 27 2844 2847 7 2778 2772 9 2850 2856 8 2856 2862 4 2856 2874 5 2862 2871 28 2874 2877 7 2850 2844 9 2880 2886 8 2886 2892 4 2886 2940 5 2892 2901 4 2901 2910 4 2910 2919 4 2919 2928 2 2940 2943 7 2880 2874 9 2946 2952 8 2952 2958 4 2952 2976 5 2958 2967 5 2967 2970 6 2967 2973 6 2976 2979 7 2946 2940 9 2982 2988 8 2988 2994 4 2988 3012 5 2994 3003 5 3003 3006 6 3003 3009 6 3012 3015 7 2982 2976 9 3018 3024 8 3024 3030 4 3024 3063 5 3030 3039 4 3039 3048 5 3048 3051 7 3048 3054 9 3063 3066 7 3018 3012 9 3069 3075 8 3075 3081 4 3075 3105 5 3081 3090 5 3090 3093 7 3090 3096 9 3105 3108 7 3069 3063 9 3111 3114 8 3111 3141 8 3114 3123 4 3123 3132 4 3132 3141 4 3141 3147 5 3147 3150 7 3111 3105 9 3153 3159 8 3159 3165 4 3159 3198 5 3165 3174 29 3174 3177 30 3174 3192 31 3177 3180 32 3180 3186 33 3186 3192 24 3198 3201 7 3153 3147 9 3204 3210 8 3210 3216 4 3210 3231 5 3216 3225 10 3231 3234 7 3204 3198 9 3237 3243 8 3243 3249 4 3243 3264 5 3249 3258 10 3264 3267 7 3237 3231 9 3270 3276 8 3276 3282 4 3276 3306 5 3282 3291 5 3291 3294 7 3291 3297 9 3306 3309 7 3270 3264 9 3312 3318 8 3318 3324 4 3318 3363 5 3324 3330 4 3324 3342 4 3342 3351 4 3363 3366 7 3312 3306 9 3369 3375 8 3375 3381 4 3375 3393 5 3381 3390 28 3393 3396 7 3369 3363 9 3399 3405 8 3405 3411 4 3405 3435 5 3411 3420 5 3420 3423 7 3420 3426 9 3435 3438 7 3399 3393 9 3441 3447 8 3447 3453 4 3447 3492 5 3453 3459 4 3453 3471 4 3471 3480 4 3492 3495 7 3441 3435 9 3498 3504 8 3504 3510 4 3504 3525 5 3510 3519 10 3525 3528 7 3498 3492 9 3531 3537 8 3537 3543 4 3537 3555 5 3543 3552 28 3555 3558 7 3531 3525 9 3552 2871 34 3561 3567 8 3567 3573 4 3567 3591 5 3573 3582 5 3582 3585 6 3582 3588 6 3591 3594 7 3561 3555 9 3597 3603 8 3603 3609 4 3603 3657 5 3609 3618 4 3618 3627 4 3627 3636 4 3636 3645 2 3657 3660 7 3597 3591 9 3663 3669 8 3669 3675 4 3669 3717 5 3675 3684 14 3684 3687 15 3684 3711 15 3687 3693 15 3693 3699 15 3699 3705 15 3705 3711 15 3717 3720 7 3663 3657 9 3723 3729 8 3729 3735 4 3729 3774 5 3735 3744 4 3744 3750 4 3744 3762 4 3774 3777 7 3723 3717 9 3780 3786 8 3786 3792 4 3786 3810 5 3792 3801 5 3801 3804 6 3801 3807 6 3810 3813 7 3780 3774 9 3816 3822 8 3822 3828 4 3822 3846 5 3828 3837 5 3837 3840 6 3837 3843 6 3846 3849 7 3816 3810 9 3852 3858 8 3858 3864 4 3858 3882 5 3864 3873 5 3873 3876 6 3873 3879 6 3882 3885 7 3852 3846 9 3888 3894 8 3894 3900 4 3894 3939 5 3900 3909 4 3909 3915 4 3909 3927 4 3939 3942 7 3888 3882 9 3945 3951 8 3951 3957 4 3951 3981 5 3957 3963 4 3957 3975 10 3981 3984 7 3945 3939 9 3987 3993 8 3993 3999 4 3993 4017 5 3999 4008 5 4008 4011 6 4008 4014 6 4017 4020 7 3987 3981 9 4023 4029 8 4029 4035 4 4029 4053 5 4035 4044 5 4044 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5550 5556 5559 12 5559 5556 5562 12 5556 5562 5565 12 5565 5562 5568 12 5580 5577 5583 11 5580 5577 5571 12 5577 5583 5586 2 5586 5583 5589 2 5586 5583 5628 2 5583 5589 5592 2 5583 5589 5595 2 5592 5589 5595 1 5592 5589 5598 2 5595 5589 5598 2 5589 5598 5601 2 5601 5598 5604 2 5601 5598 5616 2 5598 5604 5607 2 5598 5604 5610 2 5598 5604 5613 2 5607 5604 5610 1 5607 5604 5613 1 5610 5604 5613 1 5598 5616 5619 2 5598 5616 5622 2 5598 5616 5625 2 5619 5616 5622 1 5619 5616 5625 1 5622 5616 5625 1 5637 5634 5640 11 5637 5634 5628 12 5634 5640 5643 2 5643 5640 5646 2 5643 5640 5661 2 5640 5646 5649 2 5640 5646 5652 2 5649 5646 5652 1 5649 5646 5655 2 5652 5646 5655 2 5646 5655 5658 19 5670 5667 5673 11 5670 5667 5661 12 5667 5673 5676 2 5676 5673 5679 2 5676 5673 5706 2 5673 5679 5682 2 5673 5679 5685 2 5682 5679 5685 1 5682 5679 5688 2 5685 5679 5688 2 5679 5688 5691 2 5679 5688 5694 2 5691 5688 5694 1 5691 5688 5697 2 5694 5688 5697 2 5715 5712 5718 11 5715 5712 5706 12 5712 5718 5721 2 5721 5718 5724 2 5721 5718 5772 2 5718 5724 5727 2 5718 5724 5730 2 5727 5724 5730 1 5727 5724 5733 2 5730 5724 5733 2 5724 5733 5736 2 5724 5733 5739 2 5736 5733 5739 1 5736 5733 5742 2 5739 5733 5742 2 5733 5742 5745 2 5733 5742 5748 2 5745 5742 5748 1 5745 5742 5751 2 5748 5742 5751 2 5742 5751 5754 2 5742 5751 5757 2 5754 5751 5757 1 5754 5751 5760 2 5757 5751 5760 2 5751 5760 5763 2 5751 5760 5766 2 5751 5760 5769 2 5763 5760 5766 1 5763 5760 5769 1 5766 5760 5769 1 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 18 3 0 12 45 3 18 12 45 4 12 18 27 5 18 27 36 4 27 36 39 6 27 36 42 6 39 36 42 7 12 45 48 8 12 45 51 9 48 45 51 10 57 51 45 13 51 57 63 14 51 57 96 15 63 57 96 4 57 63 72 5 63 72 81 4 72 81 84 8 72 81 87 9 84 81 87 10 57 96 99 8 57 96 102 9 99 96 102 10 108 102 96 13 102 108 114 14 102 108 153 15 114 108 153 4 108 114 123 5 114 123 129 5 114 123 141 5 129 123 141 5 108 153 156 8 108 153 159 9 156 153 159 10 165 159 153 13 159 165 171 14 159 165 195 15 171 165 195 4 165 171 177 5 165 171 189 2 177 171 189 2 165 195 198 8 165 195 201 9 198 195 201 10 207 201 195 13 201 207 213 14 201 207 261 15 213 207 261 4 207 213 222 5 213 222 231 5 222 231 240 5 231 240 249 3 207 261 264 8 207 261 267 9 264 261 267 10 273 267 261 13 267 273 279 14 267 273 294 15 279 273 294 4 273 279 288 18 273 294 297 8 273 294 300 9 297 294 300 10 306 300 294 13 300 306 312 14 300 306 339 15 312 306 339 4 306 312 321 5 312 321 330 4 321 330 333 6 321 330 336 6 333 330 336 7 306 339 342 8 306 339 345 9 342 339 345 10 351 345 339 13 345 351 357 14 345 351 387 15 357 351 387 4 351 357 363 5 351 357 375 5 363 357 375 5 351 387 390 8 351 387 393 9 390 387 393 10 399 393 387 13 393 399 405 14 393 399 447 15 405 399 447 4 399 405 414 20 405 414 417 21 405 414 441 21 417 414 441 22 414 417 423 22 417 423 429 22 423 429 435 22 429 435 441 22 414 441 435 22 399 447 450 8 399 447 453 9 450 447 453 10 459 453 447 13 453 459 465 14 453 459 519 15 465 459 519 4 459 465 474 5 465 474 483 5 474 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816 5 807 816 825 5 816 825 834 3 792 846 849 8 792 846 852 9 849 846 852 10 858 852 846 13 852 858 867 15 858 867 870 8 858 867 873 9 870 867 873 10 879 873 867 13 873 879 885 14 873 879 930 15 885 879 930 4 879 885 894 20 885 894 897 21 885 894 924 21 897 894 924 22 894 897 903 22 897 903 909 22 903 909 912 21 903 909 918 22 912 909 918 21 909 918 924 22 894 924 918 22 879 930 933 8 879 930 936 9 933 930 936 10 942 936 930 13 936 942 951 15 942 951 954 8 942 951 957 9 954 951 957 10 963 957 951 13 957 963 972 15 963 972 975 8 963 972 978 9 975 972 978 10 984 978 972 13 978 984 990 14 978 984 1020 15 990 984 1020 4 984 990 996 5 984 990 1008 5 996 990 1008 5 984 1020 1023 8 984 1020 1026 9 1023 1020 1026 10 1032 1026 1020 13 1026 1032 1038 14 1026 1032 1053 15 1038 1032 1053 4 1032 1038 1047 2 1032 1053 1056 8 1032 1053 1059 9 1056 1053 1059 10 1065 1059 1053 13 1059 1065 1071 14 1059 1065 1110 15 1071 1065 1110 4 1065 1071 1080 5 1071 1080 1086 5 1071 1080 1098 5 1086 1080 1098 5 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3393 15 3381 3375 3393 4 3375 3381 3390 40 3381 3390 4188 41 3375 3393 3396 8 3375 3393 3399 9 3396 3393 3399 10 3405 3399 3393 13 3399 3405 3411 14 3399 3405 3435 15 3411 3405 3435 4 3405 3411 3420 4 3411 3420 3423 8 3411 3420 3426 9 3423 3420 3426 10 3405 3435 3438 8 3405 3435 3441 9 3438 3435 3441 10 3447 3441 3435 13 3441 3447 3453 14 3441 3447 3492 15 3453 3447 3492 4 3447 3453 3459 5 3447 3453 3471 5 3459 3453 3471 5 3453 3471 3480 5 3447 3492 3495 8 3447 3492 3498 9 3495 3492 3498 10 3504 3498 3492 13 3498 3504 3510 14 3498 3504 3525 15 3510 3504 3525 4 3504 3510 3519 2 3504 3525 3528 8 3504 3525 3531 9 3528 3525 3531 10 3537 3531 3525 13 3531 3537 3543 14 3531 3537 3555 15 3543 3537 3555 4 3537 3543 3552 40 3543 3552 2871 41 3537 3555 3558 8 3537 3555 3561 9 3558 3555 3561 10 3567 3561 3555 13 3561 3567 3573 14 3561 3567 3591 15 3573 3567 3591 4 3567 3573 3582 4 3573 3582 3585 6 3573 3582 3588 6 3585 3582 3588 7 3567 3591 3594 8 3567 3591 3597 9 3594 3591 3597 10 3603 3597 3591 13 3597 3603 3609 14 3597 3603 3657 15 3609 3603 3657 4 3603 3609 3618 5 3609 3618 3627 5 3618 3627 3636 5 3627 3636 3645 3 3603 3657 3660 8 3603 3657 3663 9 3660 3657 3663 10 3669 3663 3657 13 3663 3669 3675 14 3663 3669 3717 15 3675 3669 3717 4 3669 3675 3684 20 3675 3684 3687 21 3675 3684 3711 21 3687 3684 3711 22 3684 3687 3693 22 3687 3693 3699 22 3693 3699 3705 22 3699 3705 3711 22 3684 3711 3705 22 3669 3717 3720 8 3669 3717 3723 9 3720 3717 3723 10 3729 3723 3717 13 3723 3729 3735 14 3723 3729 3774 15 3735 3729 3774 4 3729 3735 3744 5 3735 3744 3750 5 3735 3744 3762 5 3750 3744 3762 5 3729 3774 3777 8 3729 3774 3780 9 3777 3774 3780 10 3786 3780 3774 13 3780 3786 3792 14 3780 3786 3810 15 3792 3786 3810 4 3786 3792 3801 4 3792 3801 3804 6 3792 3801 3807 6 3804 3801 3807 7 3786 3810 3813 8 3786 3810 3816 9 3813 3810 3816 10 3822 3816 3810 13 3816 3822 3828 14 3816 3822 3846 15 3828 3822 3846 4 3822 3828 3837 4 3828 3837 3840 6 3828 3837 3843 6 3840 3837 3843 7 3822 3846 3849 8 3822 3846 3852 9 3849 3846 3852 10 3858 3852 3846 13 3852 3858 3864 14 3852 3858 3882 15 3864 3858 3882 4 3858 3864 3873 4 3864 3873 3876 6 3864 3873 3879 6 3876 3873 3879 7 3858 3882 3885 8 3858 3882 3888 9 3885 3882 3888 10 3894 3888 3882 13 3888 3894 3900 14 3888 3894 3939 15 3900 3894 3939 4 3894 3900 3909 5 3900 3909 3915 5 3900 3909 3927 5 3915 3909 3927 5 3894 3939 3942 8 3894 3939 3945 9 3942 3939 3945 10 3951 3945 3939 13 3945 3951 3957 14 3945 3951 3981 15 3957 3951 3981 4 3951 3957 3963 5 3951 3957 3975 2 3963 3957 3975 2 3951 3981 3984 8 3951 3981 3987 9 3984 3981 3987 10 3993 3987 3981 13 3987 3993 3999 14 3987 3993 4017 15 3999 3993 4017 4 3993 3999 4008 4 3999 4008 4011 6 3999 4008 4014 6 4011 4008 4014 7 3993 4017 4020 8 3993 4017 4023 9 4020 4017 4023 10 4029 4023 4017 13 4023 4029 4035 14 4023 4029 4053 15 4035 4029 4053 4 4029 4035 4044 4 4035 4044 4047 6 4035 4044 4050 6 4047 4044 4050 7 4029 4053 4056 8 4029 4053 4059 9 4056 4053 4059 10 4065 4059 4053 13 4059 4065 4071 14 4059 4065 4110 15 4071 4065 4110 4 4065 4071 4077 5 4065 4071 4089 5 4077 4071 4089 5 4071 4089 4098 5 4065 4110 4113 8 4065 4110 4116 9 4113 4110 4116 10 4122 4116 4110 13 4116 4122 4128 14 4116 4122 4161 15 4128 4122 4161 4 4122 4128 4137 5 4128 4137 4146 40 4137 4146 4149 43 4122 4161 4164 8 4122 4161 4167 9 4164 4161 4167 10 4173 4167 4161 13 4167 4173 4179 14 4167 4173 4191 15 4179 4173 4191 4 4173 4179 4188 40 4179 4188 3390 41 4173 4191 4194 8 4173 4191 4197 9 4194 4191 4197 10 4203 4197 4191 13 4197 4203 4209 14 4197 4203 4239 15 4209 4203 4239 4 4203 4209 4215 5 4203 4209 4227 5 4215 4209 4227 5 4203 4239 4242 8 4203 4239 4245 9 4242 4239 4245 10 4251 4245 4239 13 4245 4251 4257 14 4245 4251 4305 15 4257 4251 4305 4 4251 4257 4266 5 4257 4266 4275 5 4266 4275 4284 5 4275 4284 4293 3 4251 4305 4308 8 4251 4305 4311 9 4308 4305 4311 10 4317 4311 4305 13 4311 4317 4323 14 4311 4317 4371 15 4323 4317 4371 4 4317 4323 4332 5 4323 4332 4341 5 4332 4341 4350 5 4341 4350 4359 3 4317 4371 4374 8 4317 4371 4377 9 4374 4371 4377 10 4383 4377 4371 13 4377 4383 4389 14 4377 4383 4428 15 4389 4383 4428 4 4383 4389 4395 5 4383 4389 4407 5 4395 4389 4407 5 4389 4407 4416 5 4383 4428 4431 8 4383 4428 4434 9 4431 4428 4434 10 4440 4434 4428 13 4434 4440 4446 14 4434 4440 4485 15 4446 4440 4485 4 4440 4446 4455 5 4446 4455 4461 5 4446 4455 4473 5 4461 4455 4473 5 4440 4485 4488 8 4440 4485 4491 9 4488 4485 4491 10 4497 4491 4485 13 4491 4497 4503 14 4491 4497 4521 15 4503 4497 4521 4 4497 4503 4512 4 4503 4512 4515 6 4503 4512 4518 6 4515 4512 4518 7 4497 4521 4524 8 4497 4521 4527 9 4524 4521 4527 10 4533 4527 4521 13 4527 4533 4539 14 4527 4533 4587 15 4539 4533 4587 4 4533 4539 4548 5 4539 4548 4557 5 4548 4557 4566 5 4557 4566 4575 3 4533 4587 4590 8 4533 4587 4593 9 4590 4587 4593 10 4599 4593 4587 13 4593 4599 4605 14 4593 4599 4635 15 4605 4599 4635 4 4599 4605 4611 5 4599 4605 4623 5 4611 4605 4623 5 4599 4635 4638 8 4599 4635 4641 9 4638 4635 4641 10 4647 4641 4635 13 4641 4647 4656 15 4647 4656 4659 8 4647 4656 4662 9 4659 4656 4662 10 4668 4662 4656 13 4662 4668 4674 14 4662 4668 4713 15 4674 4668 4713 4 4668 4674 4680 5 4668 4674 4692 5 4680 4674 4692 5 4674 4692 4701 5 4668 4713 4716 8 4668 4713 4719 9 4716 4713 4719 10 4725 4719 4713 13 4719 4725 4731 14 4719 4725 4755 15 4731 4725 4755 4 4725 4731 4740 4 4731 4740 4743 8 4731 4740 4746 9 4743 4740 4746 10 4725 4755 4758 8 4725 4755 4761 9 4758 4755 4761 10 4767 4761 4755 13 4761 4767 4773 14 4761 4767 4818 15 4773 4767 4818 4 4767 4773 4782 20 4773 4782 4785 21 4773 4782 4812 21 4785 4782 4812 22 4782 4785 4791 22 4785 4791 4797 22 4791 4797 4800 21 4791 4797 4806 22 4800 4797 4806 21 4797 4806 4812 22 4782 4812 4806 22 4767 4818 4821 8 4767 4818 4824 9 4821 4818 4824 10 4830 4824 4818 13 4824 4830 4836 14 4824 4830 4890 15 4836 4830 4890 4 4830 4836 4845 27 4836 4845 4848 28 4836 4845 4887 29 4848 4845 4887 30 4845 4848 4854 31 4848 4854 4860 32 4854 4860 4863 34 4854 4860 4887 35 4863 4860 4887 36 4860 4863 4869 22 4863 4869 4875 22 4869 4875 4881 22 4875 4881 4887 22 4845 4887 4860 37 4845 4887 4881 38 4860 4887 4881 39 4830 4890 4893 8 4830 4890 4896 9 4893 4890 4896 10 4902 4896 4890 13 4896 4902 4908 14 4896 4902 4947 15 4908 4902 4947 4 4902 4908 4917 5 4908 4917 4923 5 4908 4917 4935 5 4923 4917 4935 5 4902 4947 4950 8 4902 4947 4953 9 4950 4947 4953 10 4959 4953 4947 13 4953 4959 4965 14 4953 4959 4977 15 4965 4959 4977 4 4959 4977 4980 8 4959 4977 4983 9 4980 4977 4983 10 4989 4983 4977 13 4983 4989 4995 14 4983 4989 5028 15 4995 4989 5028 4 4989 4995 5004 42 4995 5004 5007 21 4995 5004 5022 21 5007 5004 5022 21 5004 5007 5010 6 5007 5010 5016 21 5010 5016 5022 21 5004 5022 5016 21 4989 5028 5031 8 4989 5028 5034 9 5031 5028 5034 10 5040 5034 5028 13 5034 5040 5046 14 5034 5040 5094 15 5046 5040 5094 4 5040 5046 5055 5 5046 5055 5064 5 5055 5064 5073 5 5064 5073 5082 3 5040 5094 5097 8 5040 5094 5100 9 5097 5094 5100 10 5106 5100 5094 13 5100 5106 5112 14 5100 5106 5124 15 5112 5106 5124 4 5106 5124 5127 8 5106 5124 5130 9 5127 5124 5130 10 5136 5130 5124 13 5130 5136 5142 14 5130 5136 5181 15 5142 5136 5181 4 5136 5142 5151 5 5142 5151 5157 5 5142 5151 5169 5 5157 5151 5169 5 5136 5181 5184 8 5136 5181 5187 9 5184 5181 5187 10 5193 5187 5181 13 5187 5193 5199 14 5187 5193 5211 15 5199 5193 5211 4 5193 5199 5208 40 5199 5208 1344 41 5193 5211 5214 8 5193 5211 5217 9 5214 5211 5217 10 5223 5217 5211 13 5217 5223 5229 14 5217 5223 5244 15 5229 5223 5244 4 5223 5229 5238 2 5223 5244 5247 8 5223 5244 5250 9 5247 5244 5250 10 5256 5250 5244 13 5250 5256 5262 14 5250 5256 5289 15 5262 5256 5289 4 5256 5262 5271 5 5262 5271 5280 4 5271 5280 5283 6 5271 5280 5286 6 5283 5280 5286 7 5256 5289 5292 8 5256 5289 5295 9 5292 5289 5295 10 5301 5295 5289 13 5295 5301 5307 14 5295 5301 5355 15 5307 5301 5355 4 5301 5307 5316 5 5307 5316 5325 5 5316 5325 5334 5 5325 5334 5343 3 5301 5355 5358 8 5301 5355 5361 9 5358 5355 5361 10 5367 5361 5355 13 5361 5367 5373 14 5361 5367 5412 15 5373 5367 5412 4 5367 5373 5382 5 5373 5382 5388 5 5373 5382 5400 5 5388 5382 5400 5 5367 5412 5415 8 5367 5412 5418 9 5415 5412 5418 10 5424 5418 5412 13 5418 5424 5430 14 5418 5424 5448 15 5430 5424 5448 4 5424 5430 5439 4 5430 5439 5442 6 5430 5439 5445 6 5442 5439 5445 7 5424 5448 5451 8 5424 5448 5454 9 5451 5448 5454 10 5460 5454 5448 13 5454 5460 5466 14 5454 5460 5499 15 5466 5460 5499 4 5460 5466 5475 5 5466 5475 5484 4 5475 5484 5487 8 5475 5484 5490 9 5487 5484 5490 10 5460 5499 5502 8 5460 5499 5505 9 5502 5499 5505 10 5511 5505 5499 13 5505 5511 5517 14 5505 5511 5571 15 5517 5511 5571 4 5511 5517 5526 27 5517 5526 5529 28 5517 5526 5568 29 5529 5526 5568 30 5526 5529 5535 31 5529 5535 5541 32 5535 5541 5544 34 5535 5541 5568 35 5544 5541 5568 36 5541 5544 5550 22 5544 5550 5556 22 5550 5556 5562 22 5556 5562 5568 22 5526 5568 5541 37 5526 5568 5562 38 5541 5568 5562 39 5511 5571 5574 8 5511 5571 5577 9 5574 5571 5577 10 5583 5577 5571 13 5577 5583 5589 14 5577 5583 5628 15 5589 5583 5628 4 5583 5589 5598 5 5589 5598 5604 5 5589 5598 5616 5 5604 5598 5616 5 5583 5628 5631 8 5583 5628 5634 9 5631 5628 5634 10 5640 5634 5628 13 5634 5640 5646 14 5634 5640 5661 15 5646 5640 5661 4 5640 5646 5655 18 5640 5661 5664 8 5640 5661 5667 9 5664 5661 5667 10 5673 5667 5661 13 5667 5673 5679 14 5667 5673 5706 15 5679 5673 5706 4 5673 5679 5688 5 5679 5688 5697 4 5688 5697 5700 6 5688 5697 5703 6 5700 5697 5703 7 5673 5706 5709 8 5673 5706 5712 9 5709 5706 5712 10 5718 5712 5706 13 5712 5718 5724 14 5712 5718 5772 15 5724 5718 5772 4 5718 5724 5733 5 5724 5733 5742 5 5733 5742 5751 5 5742 5751 5760 3 5718 5772 5775 6 5718 5772 5778 6 5775 5772 5778 7 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 0 12 15 1 3 0 12 18 1 3 0 12 45 1 6 0 12 15 1 6 0 12 18 1 6 0 12 45 1 9 0 12 15 1 9 0 12 18 1 9 0 12 45 1 0 12 18 21 1 0 12 18 24 1 15 12 18 21 1 15 12 18 24 1 15 12 18 27 1 45 12 18 21 1 45 12 18 24 1 15 12 45 48 2 15 12 45 51 2 12 18 27 30 7 12 18 27 33 7 21 18 27 30 8 21 18 27 33 8 21 18 27 36 1 24 18 27 30 8 24 18 27 33 8 24 18 27 36 1 30 27 36 39 2 30 27 36 42 2 33 27 36 39 2 33 27 36 42 2 54 51 57 60 2 54 51 57 63 2 54 51 57 96 2 45 51 57 60 2 51 57 63 66 1 51 57 63 69 1 60 57 63 66 1 60 57 63 69 1 60 57 63 72 1 96 57 63 66 1 96 57 63 69 1 60 57 96 99 17 60 57 -96 99 18 60 57 96 102 2 57 63 72 75 7 57 63 72 78 7 66 63 72 75 8 66 63 72 78 8 66 63 72 81 1 69 63 72 75 8 69 63 72 78 8 69 63 72 81 1 75 72 81 84 17 75 72 -81 84 18 75 72 -81 84 2 75 72 81 87 2 78 72 81 84 17 78 72 -81 84 18 78 72 -81 84 2 78 72 81 87 2 72 81 87 90 19 72 81 87 93 19 84 81 87 90 19 84 81 -87 90 10 84 81 87 93 19 84 81 -87 93 10 54 51 45 12 19 54 51 45 48 19 54 51 -45 48 10 105 102 108 111 2 105 102 108 114 2 105 102 108 153 2 96 102 108 111 2 102 108 114 117 1 102 108 114 120 1 111 108 114 117 1 111 108 114 120 1 111 108 114 123 1 153 108 114 117 1 153 108 114 120 1 111 108 153 156 17 111 108 -153 156 18 111 108 153 159 2 108 114 123 126 7 117 114 123 126 8 117 114 123 129 7 117 114 123 141 7 120 114 123 126 8 120 114 123 129 7 120 114 123 141 7 114 123 129 132 7 114 123 129 135 7 114 123 129 138 7 126 123 129 132 8 126 123 129 135 8 126 123 129 138 8 141 123 129 132 7 141 123 129 135 7 141 123 129 138 7 114 123 141 144 7 114 123 141 147 7 114 123 141 150 7 126 123 141 144 8 126 123 141 147 8 126 123 141 150 8 129 123 141 144 7 129 123 141 147 7 129 123 141 150 7 105 102 96 57 19 105 102 96 99 19 105 102 -96 99 10 162 159 165 168 2 162 159 165 171 2 162 159 165 195 2 153 159 165 168 2 159 165 171 174 1 168 165 171 174 1 168 165 171 177 1 168 165 171 189 23 168 165 -171 189 24 195 165 171 174 1 168 165 195 198 17 168 165 -195 198 18 168 165 195 201 2 165 171 177 180 7 165 171 177 183 7 165 171 177 186 7 174 171 177 180 1 174 171 177 183 1 174 171 177 186 1 189 171 177 180 23 189 171 -177 180 24 189 171 177 183 23 189 171 -177 183 24 189 171 177 186 23 189 171 -177 186 24 165 171 189 192 7 165 171 -189 192 24 174 171 189 192 25 177 171 189 192 7 177 171 -189 192 24 162 159 153 108 19 162 159 153 156 19 162 159 -153 156 10 204 201 207 210 2 204 201 207 213 2 204 201 207 261 2 195 201 207 210 2 201 207 213 216 1 201 207 213 219 1 210 207 213 216 1 210 207 213 219 1 210 207 213 222 1 261 207 213 216 1 261 207 213 219 1 210 207 261 264 17 210 207 -261 264 18 210 207 261 267 2 207 213 222 225 7 207 213 222 228 7 216 213 222 225 8 216 213 222 228 8 216 213 222 231 7 219 213 222 225 8 219 213 222 228 8 219 213 222 231 7 213 222 231 234 7 213 222 231 237 7 225 222 231 234 8 225 222 231 237 8 225 222 231 240 7 228 222 231 234 8 228 222 231 237 8 228 222 231 240 7 222 231 240 243 1 222 231 240 246 1 234 231 240 243 1 234 231 240 246 1 234 231 240 249 1 237 231 240 243 1 237 231 240 246 1 237 231 240 249 1 231 240 249 252 1 231 240 249 255 1 231 240 249 258 1 243 240 249 252 1 243 240 249 255 1 243 240 249 258 1 246 240 249 252 1 246 240 249 255 1 246 240 249 258 1 204 201 195 165 19 204 201 195 198 19 204 201 -195 198 10 270 267 273 276 2 270 267 273 279 2 270 267 273 294 2 261 267 273 276 2 267 273 279 282 1 267 273 279 285 1 276 273 279 282 1 276 273 279 285 1 276 273 279 288 1 294 273 279 282 1 294 273 279 285 1 276 273 294 297 17 276 273 -294 297 18 276 273 294 300 2 273 279 288 291 26 282 279 288 291 26 285 279 288 291 26 270 267 261 207 19 270 267 261 264 19 270 267 -261 264 10 303 300 306 309 2 303 300 306 312 2 303 300 306 339 2 294 300 306 309 2 300 306 312 315 1 300 306 312 318 1 309 306 312 315 1 309 306 312 318 1 309 306 312 321 1 339 306 312 315 1 339 306 312 318 1 309 306 339 342 17 309 306 -339 342 18 309 306 339 345 2 306 312 321 324 7 306 312 321 327 7 315 312 321 324 8 315 312 321 327 8 315 312 321 330 1 318 312 321 324 8 318 312 321 327 8 318 312 321 330 1 324 321 330 333 2 324 321 330 336 2 327 321 330 333 2 327 321 330 336 2 303 300 294 273 19 303 300 294 297 19 303 300 -294 297 10 348 345 351 354 2 348 345 351 357 2 348 345 351 387 2 339 345 351 354 2 345 351 357 360 1 354 351 357 360 1 354 351 357 363 1 354 351 357 375 1 387 351 357 360 1 354 351 387 390 17 354 351 -387 390 18 354 351 387 393 2 351 357 363 366 7 351 357 363 369 7 351 357 363 372 7 360 357 363 366 8 360 357 363 369 8 360 357 363 372 8 375 357 363 366 7 375 357 363 369 7 375 357 363 372 7 351 357 375 378 7 351 357 375 381 7 351 357 375 384 7 360 357 375 378 8 360 357 375 381 8 360 357 375 384 8 363 357 375 378 7 363 357 375 381 7 363 357 375 384 7 348 345 339 306 19 348 345 339 342 19 348 345 -339 342 10 396 393 399 402 2 396 393 399 405 2 396 393 399 447 2 387 393 399 402 2 393 399 405 408 1 393 399 405 411 1 402 399 405 408 1 402 399 405 411 1 402 399 405 414 1 447 399 405 408 1 447 399 405 411 1 402 399 447 450 17 402 399 -447 450 18 402 399 447 453 2 408 405 414 417 2 408 405 414 441 2 411 405 414 417 2 411 405 414 441 2 405 414 417 420 27 441 414 417 420 27 405 414 441 444 27 417 414 441 444 27 414 417 423 426 27 420 417 423 426 27 420 417 423 429 27 417 423 429 432 27 426 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7 582 591 597 600 7 582 591 597 603 7 582 591 597 606 7 594 591 597 600 8 594 591 597 603 8 594 591 597 606 8 609 591 597 600 7 609 591 597 603 7 609 591 597 606 7 582 591 609 612 7 582 591 609 615 7 582 591 609 618 7 594 591 609 612 8 594 591 609 615 8 594 591 609 618 8 597 591 609 612 7 597 591 609 615 7 597 591 609 618 7 573 570 564 531 19 573 570 564 567 19 573 570 -564 567 10 630 627 633 636 2 630 627 633 639 2 630 627 633 687 2 621 627 633 636 2 627 633 639 642 1 627 633 639 645 1 636 633 639 642 1 636 633 639 645 1 636 633 639 648 1 687 633 639 642 1 687 633 639 645 1 636 633 687 690 17 636 633 -687 690 18 636 633 687 693 2 633 639 648 651 7 633 639 648 654 7 642 639 648 651 8 642 639 648 654 8 642 639 648 657 7 645 639 648 651 8 645 639 648 654 8 645 639 648 657 7 639 648 657 660 7 639 648 657 663 7 651 648 657 660 8 651 648 657 663 8 651 648 657 666 7 654 648 657 660 8 654 648 657 663 8 654 648 657 666 7 648 657 666 669 1 648 657 666 672 1 660 657 666 669 1 660 657 666 672 1 660 657 666 675 1 663 657 666 669 1 663 657 666 672 1 663 657 666 675 1 657 666 675 678 1 657 666 675 681 1 657 666 675 684 1 669 666 675 678 1 669 666 675 681 1 669 666 675 684 1 672 666 675 678 1 672 666 675 681 1 672 666 675 684 1 630 627 621 576 19 630 627 621 624 19 630 627 -621 624 10 696 693 699 702 2 696 693 699 705 2 696 693 699 723 2 687 693 699 702 2 693 699 705 708 1 693 699 705 711 1 702 699 705 708 1 702 699 705 711 1 702 699 705 714 1 723 699 705 708 1 723 699 705 711 1 702 699 723 726 17 702 699 -723 726 18 702 699 723 729 2 708 705 714 717 2 708 705 714 720 2 711 705 714 717 2 711 705 714 720 2 696 693 687 633 19 696 693 687 690 19 696 693 -687 690 10 732 729 735 738 2 732 729 735 741 2 732 729 735 780 2 723 729 735 738 2 729 735 741 744 1 729 735 741 747 1 738 735 741 744 1 738 735 741 747 1 738 735 741 750 1 780 735 741 744 1 780 735 741 747 1 738 735 780 783 17 738 735 -780 783 18 738 735 780 786 2 735 741 750 753 7 744 741 750 753 8 744 741 750 756 7 744 741 750 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1802 1803 1804 1798 1799 1800 1801 1802 1803 1804 1799 1800 1801 1800 1801 1801 1802 1803 1804 1803 1804 1804 0 1806 1807 1808 1809 1810 1811 1817 1807 1808 1809 1808 1809 1810 1811 1812 1813 1814 1817 1818 1819 1809 1810 1811 1817 1810 1811 1812 1813 1814 1815 1816 1817 1818 1819 1820 1821 1811 1812 1813 1814 1817 1818 1819 1812 1813 1814 1815 1816 1817 1818 1819 1813 1814 1815 1816 1817 1814 1815 1816 1817 1815 1816 1817 1816 0 1818 1819 1820 1821 1822 1823 1834 1819 1820 1821 1820 1821 1822 1823 1824 1825 1826 1834 1835 1836 1821 1822 1823 1834 1822 1823 1824 1825 1826 1827 1828 1829 1834 1835 1836 1837 1838 1823 1824 1825 1826 1834 1835 1836 1824 1825 1826 1827 1828 1829 1830 1831 1834 1835 1836 1825 1826 1827 1828 1829 1834 1826 1827 1828 1829 1834 1827 1828 1829 1830 1831 1832 1833 1834 1828 1829 1830 1831 1829 1830 1831 1830 1831 1832 1833 1831 1832 1833 1832 1833 1833 0 1835 1836 1837 1838 1839 1840 1858 1836 1837 1838 1837 1838 1839 1840 1841 1842 1843 1858 1859 1860 1838 1839 1840 1858 1839 1840 1841 1842 1843 1844 1857 1858 1859 1860 1861 1862 1840 1841 1842 1843 1858 1859 1860 1841 1842 1843 1844 1845 1846 1848 1855 1857 1858 1859 1860 1842 1843 1844 1857 1858 1843 1844 1857 1858 1844 1845 1846 1847 1848 1849 1853 1855 1856 1857 1858 1845 1846 1847 1848 1849 1855 1857 1846 1847 1848 1857 1847 1848 1849 1850 1851 1855 1857 1848 1849 1857 1849 1850 1851 1852 1853 1855 1856 1857 1850 1851 1852 1853 1854 1855 1857 1851 1852 1853 1857 1852 1853 1854 1855 1856 1857 1853 1854 1855 1854 1855 1856 1857 1855 1856 1857 1856 1857 1857 0 1859 1860 1861 1862 1863 1864 1877 1860 1861 1862 1861 1862 1863 1864 1865 1866 1867 1877 1878 1879 1862 1863 1864 1877 1863 1864 1865 1866 1867 1868 1869 1873 1877 1878 1879 1880 1881 1864 1865 1866 1867 1877 1878 1879 1865 1866 1867 1868 1869 1870 1871 1872 1873 1874 1875 1876 1877 1878 1879 1866 1867 1868 1869 1873 1877 1867 1868 1869 1873 1877 1868 1869 1870 1871 1872 1873 1874 1875 1876 1877 1869 1870 1871 1872 1873 1874 1875 1876 1870 1871 1872 1873 1874 1875 1876 1871 1872 1873 1872 1873 1873 1874 1875 1876 1875 1876 1876 0 1878 1879 1880 1881 1882 1883 1888 1879 1880 1881 1880 1881 1882 1883 1884 1885 1886 1888 1889 1890 1881 1882 1883 1888 1882 1883 1884 1885 1886 1887 1888 1889 1890 1891 1892 1883 1884 1885 1886 1888 1889 1890 1884 1885 1886 1887 1888 1889 1890 1885 1886 1887 1888 1886 1887 1888 1887 1888 0 1889 1890 1891 1892 1893 1894 1903 1890 1891 1892 1891 1892 1893 1894 1895 1896 1897 1903 1904 1905 1892 1893 1894 1903 1893 1894 1895 1896 1897 1898 1899 1900 1903 1904 1905 1906 1907 1894 1895 1896 1897 1903 1904 1905 1895 1896 1897 1898 1899 1900 1901 1902 1903 1904 1905 1896 1897 1898 1899 1900 1903 1897 1898 1899 1900 1903 1898 1899 1900 1901 1902 1903 1899 1900 1901 1902 1900 1901 1902 1901 1902 1902 0 1904 1905 1906 1907 1908 1909 1925 1905 1906 1907 1906 1907 1908 1909 1910 1911 1912 1925 1926 1927 1907 1908 1909 1925 1908 1909 1910 1911 1912 1913 1914 1915 1925 1926 1927 1909 1910 1911 1912 1925 1926 1927 1910 1911 1912 1913 1914 1915 1916 1917 1918 1925 1926 1927 1911 1912 1913 1914 1915 1925 1912 1913 1914 1915 1925 1913 1914 1915 1916 1917 1918 1919 1920 1921 1925 1914 1915 1916 1917 1918 1915 1916 1917 1918 1916 1917 1918 1919 1920 1921 1922 1923 1924 1917 1918 1919 1920 1921 1918 1919 1920 1921 1919 1920 1921 1922 1923 1924 1920 1921 1922 1923 1924 1921 1922 1923 1924 1922 1923 1924 1923 1924 1924 0 1926 1927 1927 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 CT HC HC CT HC HC C O2 O2 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 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 HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT H1 H1 SH HS 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 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 H1 H1 N2 H CA N2 H H N2 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 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 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 HC CT HC HC CT HP HP N3 H H H C O N H CT H1 H1 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 H1 C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC 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 C O2 O2 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 CT HC HC HC CT HC HC HC C O N H CT H1 CT H1 H1 S C O N H CT H1 CT H1 CT HC HC HC OH HO 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 H CT H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 H1 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 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 HC CT HC HC C O N H H C O N H CT H1 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 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 HC C O N 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 C O2 O2 C O N H CT H1 CT H1 H1 OH HO 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 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 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 CA CA HA CA HA CA HA CA HA CA HA 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 CT HC HC HC C O N H CT H1 CT HC HC C O N 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 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 C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB C O N H CT H1 CT H1 H1 S 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 C O2 O2 C O N H CT H1 CT HC HC C O2 O2 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 C O N 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 CC NB CR H5 NA H CW H4 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 C O N H H 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 S C O N H CT H1 CT HC HC C O N H H 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 H CT H1 CT H1 H1 S 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 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 HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC HC C O2 O2 C O N H CT H1 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 H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC C O2 O2 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 CT HC HC HC 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 S 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 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 CT HC HC HC CT 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 C O2 O2 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 CT HC HC HC CT HC HC HC 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 HC C O N H H 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 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 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 CC NB CR H5 NA H CW H4 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 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 H1 H1 S C O N H CT H1 CT H1 H1 OH HO 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 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 C O2 O2 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 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 CT HC HC HC CT HC HC HC C O N H CT H1 CT H1 H1 SH HS 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 CT HC HC CT HP HP N3 H H H 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 BLA 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 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 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 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 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 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 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 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 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 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 3 E 3 E E E 3 E E E M E M M E E M E E M E E M 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 B E B E S B E B E B E S E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E M E E M 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 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 E M E 3 E E B S B 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 3 E E S E M E M E M 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 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 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 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 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 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 B 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 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 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 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 3 E E B E B 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 B 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 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 B B E B E S B E B E B E S E E M E M E M E M E E M 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 E B 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 E B E E M E M M E E M E E M E E M E M E M E M E 3 E E B S B E S E S 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 B E B 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 M E E M 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 3 E E E M E M E M E 3 E E S E M E M E M E M E E M 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 B E B E B E S 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 E E M E M E M 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 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 E B 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 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 M E E M 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 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 3 E 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 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 3 E E E 3 E E 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 E B 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 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 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 B S 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 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 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 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 E B 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 S B E B E B E S 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 E 3 E E B E E M E BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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