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10 4 13 7 11 6 5 8 4 3 4 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 10 7 6 3 2 1 7 3 10 4 12 7 10 5 4 5 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 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 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 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 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 12 6 5 10 5 4 9 5 4 6 5 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 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 11 6 5 8 4 3 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 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 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 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 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 10 6 5 8 3 2 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 10 4 13 7 10 6 5 8 3 2 4 3 2 1 1 7 3 7 4 7 4 3 7 3 10 4 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 11 7 7 4 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 10 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 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 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 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 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 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 10 7 6 3 2 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 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 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 7 3 6 4 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 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 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 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 12 5 4 10 8 4 6 3 5 3 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 10 6 5 8 3 2 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 10 7 6 3 2 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 10 7 6 3 2 1 7 3 10 4 13 7 11 6 5 8 4 3 4 3 2 1 1 7 3 10 4 12 7 12 5 4 10 8 4 7 3 6 4 1 3 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 12 7 11 5 4 8 6 5 3 3 2 1 1 7 3 7 4 7 4 3 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 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 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 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 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 13 7 11 6 5 8 4 3 4 3 2 1 1 7 3 10 4 11 7 7 4 3 2 1 7 3 7 4 7 4 3 7 3 10 4 12 7 12 5 4 9 7 4 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 13 7 12 6 5 10 5 4 9 5 4 6 5 4 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 16 7 15 9 8 3 2 1 7 5 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 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 6 4 3 2 1 1 7 3 10 4 14 7 10 7 6 3 2 1 2 1 7 3 10 4 13 7 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 7 3 6 4 1 3 2 1 1 7 3 10 4 11 7 7 4 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 12 7 8 5 4 3 1 1 7 3 7 4 7 4 3 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 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 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 12 7 12 5 4 10 8 4 7 3 6 4 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 10 3 14 11 6 5 8 5 4 7 4 3 6 3 7 3 10 4 16 7 15 9 8 3 2 1 7 5 4 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 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 12 5 4 10 8 4 7 3 6 4 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 11 6 5 6 4 3 2 1 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 11 7 7 4 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 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 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 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 2 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 56 67 79 92 106 2 3 5 8 12 17 23 30 38 47 57 68 80 93 107 4 5 6 9 13 18 24 31 39 48 58 69 81 94 108 7 8 9 10 14 19 25 32 40 49 59 70 82 95 109 11 12 13 14 15 20 26 33 41 50 60 71 83 96 110 16 17 18 19 20 21 27 34 42 51 61 72 84 97 111 22 23 24 25 26 27 28 35 43 52 62 73 85 98 112 29 30 31 32 33 34 35 36 44 53 63 74 86 99 113 37 38 39 40 41 42 43 44 45 54 64 75 87 100 114 46 47 48 49 50 51 52 53 54 55 65 76 88 101 115 56 57 58 59 60 61 62 63 64 65 66 77 89 102 116 67 68 69 70 71 72 73 74 75 76 77 78 90 103 117 79 80 81 82 83 84 85 86 87 88 89 90 91 104 118 92 93 94 95 96 97 98 99 100 101 102 103 104 105 119 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 %FLAG RESIDUE_LABEL %FORMAT(20a4) THR ILE LYS VAL PHE THR THR VAL ASP ASN ILE ASN LEU HIE THR GLN VAL VAL ASP MET SER MET THR TYR GLY GLN GLN PHE GLY PRO THR TYR LEU ASP GLY ALA ASP VAL THR LYS ILE LYS PRO HIE ASN SER HIE GLU GLY LYS THR PHE TYR VAL LEU PRO ASN ASP ASP THR LEU ARG VAL GLU ALA PHE GLU TYR TYR HIE THR THR ASP PRO SER PHE LEU GLY ARG TYR MET SER ALA LEU ASN HIE THR LYS LYS TRP LYS TYR PRO GLN VAL ASN GLY LEU THR SER ILE LYS TRP ALA ASP ASN ASN CYM TYR LEU ALA THR ALA LEU LEU THR LEU GLN GLN ILE GLU LEU LYS PHE ASN PRO PRO ALA LEU GLN ASP ALA TYR TYR ARG ALA ARG ALA GLY GLU ALA ALA ASN PHE CYS ALA LEU ILE LEU ALA TYR CYS ASN LYS THR VAL GLY GLU LEU GLY ASP VAL ARG GLU THR MET SER TYR LEU PHE GLN HIE ALA ASN LEU ASP SER CYS LYS ARG VAL LEU ASN VAL VAL CYM LYS THR CYS GLY GLN GLN GLN THR THR LEU LYS GLY VAL GLU ALA VAL MET TYR MET GLY THR LEU SER TYR GLU GLN PHE LYS LYS GLY VAL GLN ILE PRO CYS THR CYM GLY LYS GLN ALA THR LYS TYR LEU VAL GLN GLN GLU SER PRO PHE VAL MET MET SER ALA PRO PRO ALA GLN TYR GLU LEU LYS HIE GLY THR PHE THR CYS ALA SER GLU TYR THR GLY ASN TYR GLN CYS GLY HIP TYR LYS HIE ILE THR SER LYS GLU THR LEU TYR CYS ILE ASP GLY ALA LEU LEU THR LYS SER SER GLU TYR LYS GLY PRO ILE THR ASP VAL PHE TYR LYS GLU ASN SER TYR THR THR THR ILE LYS ZN %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 17 36 58 74 94 108 122 138 150 164 183 197 216 233 247 264 280 296 308 325 336 353 367 388 395 412 429 449 456 470 484 505 524 536 543 553 565 581 595 617 636 658 672 689 703 714 731 746 753 775 789 809 830 846 865 879 893 905 917 931 950 974 990 1005 1015 1035 1050 1071 1092 1109 1123 1137 1149 1163 1174 1194 1213 1220 1244 1265 1282 1293 1303 1322 1336 1353 1367 1389 1411 1435 1457 1478 1492 1509 1525 1539 1546 1565 1579 1590 1609 1631 1655 1665 1677 1691 1705 1715 1736 1755 1765 1779 1789 1808 1827 1841 1860 1877 1894 1913 1928 1947 1969 1989 2003 2017 2031 2041 2060 2077 2089 2099 2120 2141 2165 2175 2199 2209 2216 2231 2241 2251 2265 2285 2296 2306 2325 2344 2363 2373 2394 2405 2419 2441 2455 2471 2478 2493 2512 2519 2531 2547 2571 2586 2600 2617 2628 2649 2668 2688 2705 2722 2732 2746 2765 2777 2788 2799 2821 2845 2861 2880 2894 2910 2926 2936 2958 2972 2983 2990 3007 3024 3041 3055 3069 3088 3110 3117 3133 3148 3158 3174 3191 3212 3229 3236 3250 3269 3280 3301 3316 3333 3353 3375 3397 3404 3420 3437 3456 3470 3481 3495 3505 3512 3534 3551 3561 3575 3597 3618 3637 3653 3670 3687 3702 3713 3727 3747 3763 3780 3797 3808 3818 3832 3846 3856 3873 3894 3909 3928 3950 3967 3974 3988 4008 4022 4033 4043 4054 4069 4090 4104 4111 4125 4146 4163 4174 4181 4199 4220 4242 4259 4278 4292 4303 4325 4340 4354 4373 4394 4405 4424 4436 4443 4453 4472 4491 4505 4527 4538 4549 4564 4585 4607 4614 4628 4647 4661 4673 4689 4709 4730 4752 4767 4781 4792 4813 4827 4841 4855 4874 4897 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.70000000E+02 4.90000000E+02 5.53000000E+02 3.40000000E+02 3.40000000E+02 3.10000000E+02 3.20000000E+02 3.40000000E+02 3.10000000E+02 3.17000000E+02 4.34000000E+02 3.67000000E+02 3.40000000E+02 3.10000000E+02 3.40000000E+02 3.10000000E+02 3.40000000E+02 4.34000000E+02 3.37000000E+02 3.40000000E+02 3.67000000E+02 3.40000000E+02 3.10000000E+02 3.10000000E+02 3.67000000E+02 4.69000000E+02 3.17000000E+02 3.10000000E+02 6.56000000E+02 3.17000000E+02 3.10000000E+02 3.17000000E+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 3.10000000E+02 3.40000000E+02 2.27000000E+02 3.40000000E+02 2.27000000E+02 3.20000000E+02 4.50000000E+02 4.69000000E+02 3.10000000E+02 3.37000000E+02 4.34000000E+02 4.81000000E+02 3.40000000E+02 3.37000000E+02 4.69000000E+02 4.69000000E+02 4.47000000E+02 4.28000000E+02 5.46000000E+02 3.88000000E+02 3.17000000E+02 2.37000000E+02 2.74000000E+02 2.37000000E+02 4.22000000E+02 6.56000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.22900000E+00 1.33500000E+00 9.60000000E-01 1.09000000E+00 1.09000000E+00 1.52600000E+00 1.41000000E+00 1.09000000E+00 1.52600000E+00 1.52200000E+00 1.01000000E+00 1.47100000E+00 1.09000000E+00 1.52600000E+00 1.09000000E+00 1.52600000E+00 1.09000000E+00 1.01000000E+00 1.44900000E+00 1.09000000E+00 1.47100000E+00 1.09000000E+00 1.52600000E+00 1.52600000E+00 1.08000000E+00 1.40000000E+00 1.51000000E+00 1.52600000E+00 1.25000000E+00 1.52200000E+00 1.52600000E+00 1.52200000E+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 1.52600000E+00 1.09000000E+00 1.81000000E+00 1.09000000E+00 1.81000000E+00 1.41000000E+00 1.36400000E+00 1.40900000E+00 1.52600000E+00 1.44900000E+00 1.01000000E+00 1.34000000E+00 1.09000000E+00 1.46300000E+00 1.40400000E+00 1.40000000E+00 1.41900000E+00 1.38000000E+00 1.35200000E+00 1.45900000E+00 1.49500000E+00 1.81000000E+00 1.33600000E+00 1.81000000E+00 1.38500000E+00 1.25000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 8.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 5.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 5.00000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 8.00000000E+01 8.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 4.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 6.30000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 8.00000000E+01 4.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 8.00000000E+01 4.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 6.30000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01 8.00000000E+01 8.00000000E+01 5.00000000E+01 6.30000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01 8.00000000E+01 3.50000000E+01 5.00000000E+01 8.00000000E+01 7.00000000E+01 6.30000000E+01 4.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 5.00000000E+01 6.30000000E+01 4.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 6.20000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.50000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01 6.30000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 5.00000000E+01 8.00000000E+01 6.30000000E+01 3.50000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 5.00000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 4.30000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 8.00000000E+01 7.00000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14501057E+00 2.09439600E+00 2.12755727E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.93906163E+00 1.91113635E+00 1.89368305E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.10137732E+00 2.03505478E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.94080696E+00 1.94080696E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.06018753E+00 1.91113635E+00 1.91462701E+00 1.92160833E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.94080696E+00 1.91113635E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91462701E+00 1.91113635E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 1.93906163E+00 2.09439600E+00 1.91113635E+00 1.91113635E+00 1.98967620E+00 1.91462701E+00 2.19911580E+00 1.91113635E+00 1.93906163E+00 2.04203610E+00 1.91113635E+00 1.91113635E+00 1.93906163E+00 1.91462701E+00 2.09439600E+00 1.91113635E+00 2.10137732E+00 2.03505478E+00 1.93906163E+00 1.91113635E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.04203610E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 2.09439600E+00 2.09439600E+00 1.97396823E+00 1.91113635E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.72613137E+00 1.91113635E+00 2.00189351E+00 1.91113635E+00 1.89368305E+00 1.91113635E+00 1.91113635E+00 2.09439600E+00 1.97222290E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 2.12755727E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.05948940E+00 1.91113635E+00 1.91113635E+00 1.91462701E+00 1.93906163E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 1.91113635E+00 2.06647072E+00 2.15024656E+00 1.91113635E+00 1.94080696E+00 2.09439600E+00 2.09439600E+00 2.14151991E+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 1.91113635E+00 1.91113635E+00 1.89542838E+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 2.19911580E+00 2.04203610E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E+00 2.50000000E+00 0.00000000E+00 1.80000000E+00 8.00000000E-01 0.00000000E+00 0.00000000E+00 2.70000000E-01 4.20000000E-01 6.97000000E-01 1.19000000E-01 3.15000000E-01 1.56000000E-01 2.50000000E-01 0.00000000E+00 4.06000000E-01 2.89000000E-01 1.48000000E-01 1.12000000E-01 6.43000000E-01 7.90000000E-02 2.36000000E-01 4.80000000E-02 1.55555556E-01 1.66666667E-01 2.00000000E-01 2.00000000E-01 4.00000000E-01 1.60000000E-01 6.00000000E-03 2.51000000E-01 1.30000000E-02 3.37000000E-01 2.16000000E-01 1.00000000E-03 6.74000000E-01 6.00000000E-03 9.50000000E-02 1.50000000E-01 1.62000000E-01 7.35000000E-01 1.13000000E-01 1.15000000E-01 2.02000000E-01 7.70000000E-02 1.07000000E-01 2.24000000E-01 8.00000000E-01 8.00000000E-02 4.47000000E-01 5.30000000E-02 2.30000000E-01 3.10000000E-01 1.44000000E-01 9.70000000E-02 4.50000000E-01 1.58000000E+00 5.50000000E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 3.62500000E+00 5.50000000E-02 4.69000000E-01 1.92000000E-01 1.20000000E-02 6.90000000E-02 4.80000000E-02 1.20000000E-02 2.90000000E-01 7.00000000E-03 4.24000000E-01 4.59000000E-01 5.80000000E-02 1.54000000E-01 7.69000000E-01 3.10000000E-02 2.15400000E+00 6.47000000E-01 8.90000000E-02 1.04600000E+00 3.03000000E-01 3.30000000E-02 1.07000000E-01 8.28000000E-01 4.85000000E-01 3.01000000E-01 8.00000000E-03 6.88000000E-01 2.97000000E-01 5.90000000E-02 7.06000000E-01 6.20000000E-01 1.44000000E-01 1.90000000E-01 3.79000000E-01 2.70000000E-02 1.42000000E-01 1.79000000E-01 9.80000000E-02 2.59000000E-01 7.30000000E-02 1.50000000E+00 2.32500000E+00 2.40000000E+00 5.37500000E+00 1.43000000E-01 2.44000000E-01 2.19000000E-01 2.50000000E-02 5.00000000E+00 6.90000000E-01 2.04000000E-01 7.40000000E-01 4.70000000E-02 3.06000000E-01 2.21000000E-01 4.21000000E-01 3.93000000E-01 1.45000000E-01 6.09000000E-01 8.45000000E-01 8.50000000E-02 4.20000000E-02 1.96000000E-01 8.30000000E-02 4.12000000E-01 1.38000000E-01 1.00000000E-01 1.84000000E-01 7.80000000E-02 3.33333333E-01 2.47000000E-01 4.42000000E-01 4.14000000E-01 5.70000000E-02 4.17000000E-01 2.45000000E-01 1.60000000E-02 2.80000000E-02 6.61000000E-01 2.18000000E-01 4.01000000E-01 1.29000000E-01 2.11000000E-01 4.44000000E-01 2.67000000E-01 7.00000000E-03 6.66000000E-01 2.46000000E-01 1.60000000E-01 8.83000000E-01 6.50000000E-02 2.00000000E+00 3.90000000E-01 6.40000000E-02 1.36700000E+00 2.22000000E-01 6.08000000E-01 5.60000000E-02 3.00000000E+00 3.50000000E+00 1.52500000E+00 6.52500000E+00 1.67500000E+00 1.70000000E-02 3.53000000E-01 2.34000000E-01 7.40000000E-02 3.65000000E-01 4.08000000E-01 8.19000000E-01 9.50000000E-02 7.90000000E-02 3.13000000E-01 3.10000000E-02 2.69000000E-01 3.37000000E-01 2.51000000E-01 7.50000000E-02 2.50000000E-01 9.20000000E-02 6.12000000E-01 2.52000000E-01 3.00000000E-02 1.54000000E-01 4.86000000E-01 3.30000000E-02 1.40000000E+00 1.60000000E-01 3.92000000E-01 6.86000000E-01 3.70000000E-02 1.05000000E+01 1.10000000E+00 1.00000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 2.00000000E+00 4.00000000E+00 2.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 9.44293233E+05 2.12601181E+03 1.39982777E-01 9.95480466E+05 2.56678134E+03 1.04308023E+06 2.01791425E+04 9.14716912E+00 2.27401052E+04 2.01823541E+02 6.20665997E+04 5.94667300E+01 6.78771368E+04 8.79040886E+02 3.25969625E+03 8.96776989E+04 1.07193646E+02 9.71708117E+04 1.41077189E+03 4.98586848E+03 7.51607703E+03 7.44975864E+05 1.40467023E+03 7.91544157E+05 1.45985502E+04 4.66922514E+04 6.82786631E+04 5.81803229E+05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.82619071E+05 2.27577561E+03 9.24822270E+05 2.01619733E+04 6.01816484E+04 8.61541883E+04 7.01803794E+05 0.00000000E+00 8.19971662E+05 6.06829342E+05 1.02595236E+03 6.47841731E+05 1.12780457E+04 3.69471530E+04 5.44261042E+04 4.71003287E+05 0.00000000E+00 5.74393458E+05 3.79876399E+05 7.91627154E+04 8.90987508E+01 8.59947003E+04 1.21014911E+03 4.33325458E+03 6.55825601E+03 6.00750218E+04 0.00000000E+00 7.62451550E+04 4.77908183E+04 5.71629601E+03 5.46147253E+04 4.90239937E+01 5.98885646E+04 7.50063100E+02 2.82099197E+03 4.33325458E+03 4.09427581E+04 0.00000000E+00 5.30987710E+04 3.23283631E+04 3.76169105E+03 2.43828624E+03 6.58473870E+04 6.63368273E+01 7.18621074E+04 9.55000044E+02 3.50301067E+03 5.34045360E+03 4.96707306E+04 0.00000000E+00 6.37148278E+04 3.93690817E+04 4.64559155E+03 3.03448006E+03 3.76169105E+03 2.01562190E+06 5.97860700E+03 2.09861767E+06 4.93469320E+04 1.42791446E+05 2.02461849E+05 1.61587928E+06 0.00000000E+00 1.86068943E+06 1.32911052E+06 1.79647996E+05 1.26338489E+05 1.50848032E+05 4.19430400E+06 1.83061655E+04 1.32519674E+01 2.02507018E+04 2.27286456E+02 8.95477397E+02 1.39484532E+03 1.35677246E+04 0.00000000E+00 1.79548030E+04 1.06384364E+04 1.20626431E+03 7.70831927E+02 9.66291681E+02 4.31103567E+04 2.40434464E+02 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 8.01323529E+02 2.09604198E+01 9.37598976E-02 7.36907417E+02 2.06278363E+01 6.75612247E+02 6.45756063E+01 7.57919667E-01 6.13981767E+01 3.56012899E+00 1.13252061E+02 1.93248820E+00 1.06076943E+02 7.42992380E+00 1.43076527E+01 1.36131731E+02 2.59456373E+00 1.26919150E+02 9.41257003E+00 1.76949863E+01 2.17257828E+01 7.50714425E+02 1.79702257E+01 6.93079947E+02 5.79323581E+01 1.03606917E+02 1.25287818E+02 6.99746810E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.53361429E+02 1.82891803E+01 5.99015525E+02 5.44372326E+01 9.40505980E+01 1.12529845E+02 6.14502845E+02 0.00000000E+00 5.31102864E+02 6.77220874E+02 1.53505284E+01 6.26720080E+02 5.08951803E+01 9.21192136E+01 1.11805549E+02 6.29300710E+02 0.00000000E+00 5.55666448E+02 5.64885984E+02 1.26451907E+02 2.33864085E+00 1.18043746E+02 8.61880722E+00 1.63092814E+01 2.00642027E+01 1.16187983E+02 0.00000000E+00 1.04660679E+02 1.03580945E+02 1.85196588E+01 1.05031585E+02 1.73473071E+00 9.85097219E+01 6.78541827E+00 1.31591746E+01 1.63092814E+01 9.59185913E+01 0.00000000E+00 8.73413012E+01 8.51921330E+01 1.50233639E+01 1.20953369E+01 1.15327881E+02 2.01792524E+00 1.07908863E+02 7.65648470E+00 1.46638650E+01 1.81057616E+01 1.05648788E+02 0.00000000E+00 9.56748258E+01 9.40124296E+01 1.66953734E+01 1.34932874E+01 1.50233639E+01 1.28923404E+03 3.87070358E+01 1.17824605E+03 1.11203892E+02 1.89165096E+02 2.25248294E+02 1.21753341E+03 0.00000000E+00 1.04466382E+03 1.10369829E+03 2.09772716E+02 1.75916126E+02 1.92224012E+02 2.04800000E+03 4.16546471E+01 6.17828061E-01 3.92398110E+01 2.55866971E+00 5.07872578E+00 6.33855810E+00 3.78240023E+01 0.00000000E+00 3.47910448E+01 3.34769792E+01 5.82769199E+00 4.65859760E+00 5.21590259E+00 7.03928174E+01 1.78226976E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 36 39 3 24 27 4 24 30 4 24 33 4 18 21 5 12 15 8 0 3 11 0 6 11 0 9 11 87 90 4 87 93 4 87 96 4 78 81 13 78 84 13 66 69 4 66 72 4 66 75 4 60 63 15 54 57 17 48 51 18 153 156 11 153 159 11 153 162 11 144 147 20 144 150 20 135 138 22 135 141 22 126 129 22 126 132 22 117 120 22 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10 9900 9906 19 9990 9993 1 9990 9996 2 9975 9978 1 9975 9981 2 9966 9975 32 9957 9966 42 9951 9957 31 9951 9990 10 9945 9951 19 10050 10053 1 10050 10056 2 10038 10044 26 10032 10038 26 10026 10032 26 10020 10026 26 10017 10020 26 10017 10044 26 10008 10017 27 10002 10008 28 10002 10050 10 9996 10002 19 10116 10119 1 10116 10122 2 10095 10104 21 10086 10095 23 10077 10086 23 10068 10077 23 10062 10068 24 10062 10116 10 10056 10062 19 10182 10185 1 10182 10188 2 10161 10170 21 10152 10161 23 10143 10152 23 10134 10143 23 10128 10134 24 10128 10182 10 10122 10128 19 10203 10206 1 10203 10209 2 10194 10203 10 10188 10194 19 10251 10254 1 10251 10257 2 10221 10227 6 10221 10239 6 10215 10221 9 10215 10251 10 10209 10215 19 10302 10305 1 10302 10308 2 10287 10290 1 10287 10293 2 10278 10287 32 10269 10278 42 10263 10269 31 10263 10302 10 10257 10263 19 10359 10362 1 10359 10365 2 10338 10347 14 10320 10326 6 10320 10338 16 10314 10320 9 10314 10359 10 10308 10314 19 10401 10404 1 10401 10407 2 10395 10401 10 10386 10395 28 10377 10386 50 10368 10377 50 10365 10368 51 10365 10395 19 10434 10437 1 10434 10440 2 10419 10428 65 10413 10419 31 10413 10434 10 10407 10413 19 10476 10479 1 10476 10482 2 10452 10458 6 10452 10470 7 10446 10452 9 10446 10476 10 10440 10446 19 10506 10509 1 10506 10512 2 10494 10503 63 10488 10494 28 10488 10506 10 10482 10488 19 10527 10530 1 10527 10533 2 10518 10527 10 10512 10518 19 10593 10596 1 10593 10599 2 10572 10581 21 10563 10572 23 10554 10563 23 10545 10554 23 10539 10545 24 10539 10593 10 10533 10539 19 10644 10647 1 10644 10650 2 10629 10632 1 10629 10635 2 10620 10629 32 10611 10620 42 10605 10611 31 10605 10644 10 10599 10605 19 10674 10677 1 10674 10680 2 10656 10662 28 10656 10674 10 10650 10656 19 10716 10719 1 10716 10722 2 10692 10698 6 10692 10710 7 10686 10692 9 10686 10716 10 10680 10686 19 10782 10785 1 10782 10788 2 10761 10770 21 10752 10761 23 10743 10752 23 10734 10743 23 10728 10734 24 10728 10782 10 10722 10728 19 10845 10848 1 10845 10851 2 10833 10839 26 10824 10827 48 10824 10833 49 10818 10824 49 10812 10818 26 10809 10812 26 10809 10839 26 10800 10809 27 10794 10800 28 10794 10845 10 10788 10794 19 10902 10905 1 10902 10908 2 10872 10878 6 10872 10890 6 10863 10872 16 10857 10863 31 10857 10902 10 10851 10857 19 10950 10953 1 10950 10956 2 10920 10926 6 10920 10938 6 10914 10920 9 10914 10950 10 10908 10914 19 11001 11004 1 11001 11007 2 10986 10989 1 10986 10992 2 10977 10986 32 10968 10977 42 10962 10968 31 10962 11001 10 10956 10962 19 11052 11055 1 11052 11058 2 11037 11040 1 11037 11043 2 11028 11037 32 11019 11028 42 11013 11019 31 11013 11052 10 11007 11013 19 11097 11100 1 11097 11103 2 11088 11091 29 11088 11094 29 11079 11088 30 11070 11079 42 11064 11070 31 11064 11097 10 11058 11064 19 11130 11133 1 11130 11136 2 11115 11124 47 11109 11115 31 11109 11130 10 11103 11109 19 11172 11175 1 11172 11178 2 11166 11172 10 11157 11166 28 11148 11157 50 11139 11148 50 11136 11139 51 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10 14619 14625 19 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 42 48 51 2 30 24 33 4 27 24 30 4 27 24 33 4 21 18 24 6 21 18 36 7 18 24 27 9 18 24 30 9 18 24 33 9 18 36 39 10 15 12 18 11 15 12 42 12 12 18 21 13 9 0 12 18 6 0 9 19 6 0 12 18 3 0 6 19 3 0 9 19 3 0 12 18 0 12 15 20 99 105 108 2 93 87 96 4 90 87 93 4 90 87 96 4 84 78 87 23 81 78 84 24 81 78 87 23 78 87 90 25 78 87 93 25 78 87 96 25 72 66 75 4 69 66 72 4 69 66 75 4 63 60 66 27 63 60 78 28 60 66 69 9 60 66 72 9 60 66 75 9 60 78 81 29 60 78 84 29 57 54 60 31 57 54 99 32 54 60 63 33 51 48 54 35 48 54 57 36 165 171 174 2 159 153 162 19 156 153 159 19 156 153 162 19 150 144 153 39 147 144 150 40 147 144 153 39 144 153 156 41 144 153 159 41 144 153 162 41 141 135 144 42 138 135 141 43 138 135 144 42 135 144 147 44 135 144 150 44 132 126 135 42 129 126 132 43 129 126 135 42 126 135 138 42 126 135 141 42 123 117 126 42 120 117 123 43 120 117 126 42 117 126 129 42 117 126 132 42 114 111 117 48 114 111 165 32 111 117 120 49 111 117 123 49 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4891 4892 4893 4890 4891 4892 4893 4891 4892 4893 4892 4893 4893 0 4895 4896 4896 0 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) N3 H H H CX HP 3C H1 CT HC HC HC OH HO C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC CO O2 O2 C O N H CX H1 2C HC HC C O N H H C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 2C HC HC C O N H H C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC CO O2 O2 C O N H CX H1 2C HC HC 2C H1 H1 S CT H1 H1 H1 C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 2C HC HC 2C H1 H1 S CT H1 H1 H1 C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CX H1 H1 C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CX H1 H1 C O N CT H1 H1 CT HC HC CT HC HC CX H1 C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC CO O2 O2 C O N H CX H1 H1 C O N H CX H1 CT HC HC HC C O N H CX H1 2C HC HC CO O2 O2 C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N CT H1 H1 CT HC HC CT HC HC CX H1 C O N H CX H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CX H1 2C HC HC C O N H H C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 H1 C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N CT H1 H1 CT HC HC CT HC HC CX H1 C O N H CX H1 2C HC HC C O N H H C O N H CX H1 2C HC HC CO O2 O2 C O N H CX H1 2C HC HC CO O2 O2 C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 CT HC HC HC C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CX H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 2C HC HC CO O2 O2 C O N CT H1 H1 CT HC HC CT HC HC CX H1 C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 H1 C O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H C O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CX H1 2C HC HC 2C H1 H1 S CT H1 H1 H1 C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 CT HC HC HC C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC C O N H H C O N H CX H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 CT HC HC C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N CT H1 H1 CT HC HC CT HC HC CX H1 C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC C O N H H C O N H CX H1 H1 C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 CT HC HC C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB C O N H CX H1 CT HC HC HC C O N H CX H1 2C HC HC CO O2 O2 C O N H CX H1 2C HC HC C O N H H C O N H CX H1 2C HC HC C O N H H C O N H CX H1 CT H1 H1 SH C O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 CT HC HC HC C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 CT HC HC HC C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CX H1 2C HC HC C O N H H C O N CT H1 H1 CT HC HC CT HC HC CX H1 C O N CT H1 H1 CT HC HC CT HC HC CX H1 C O N H CX H1 CT HC HC HC C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 2C HC HC CO O2 O2 C O N H CX H1 CT HC HC HC C O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H C O N H CX H1 CT HC HC HC C O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H C O N H CX H1 CT HC HC HC C O N H CX H1 H1 C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 CT HC HC HC C O N H CX H1 CT HC HC HC C O N H CX H1 2C HC HC C O N H H C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CX H1 2C H1 H1 SH HS C O N H CX H1 CT HC HC HC C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 CT HC HC HC C O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CX H1 2C H1 H1 SH HS C O N H CX H1 2C HC HC C O N H H C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 H1 C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 H1 C O N H CX H1 2C HC HC CO O2 O2 C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 2C HC HC 2C H1 H1 S CT H1 H1 H1 C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CX H1 CT HC HC HC C O N H CX H1 2C HC HC C O N H H C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC CO O2 O2 C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 2C H1 H1 SH HS C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC C O N H H C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 CT H1 H1 SH C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 2C H1 H1 SH HS C O N H CX H1 H1 C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 H1 C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 CT HC HC HC C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 2C H1 H1 S CT H1 H1 H1 C O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CX H1 2C HC HC 2C H1 H1 S CT H1 H1 H1 C O N H CX H1 H1 C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 H1 C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N CT H1 H1 CT HC HC CT HC HC CX H1 C O N H CX H1 2C H1 H1 SH HS C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 CT H1 H1 SH C O N H CX H1 H1 C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 CT HC HC HC C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 2C H1 H1 OH HO C O N CT H1 H1 CT HC HC CT HC HC CX H1 C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 2C H1 H1 S CT H1 H1 H1 C O N H CX H1 2C HC HC 2C H1 H1 S CT H1 H1 H1 C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 CT HC HC HC C O N CT H1 H1 CT HC HC CT HC HC CX H1 C O N CT H1 H1 CT HC HC CT HC HC CX H1 C O N H CX H1 CT HC HC HC C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CX H1 H1 C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 2C H1 H1 SH HS C O N H CX H1 CT HC HC HC C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 H1 C O N H CX H1 2C HC HC C O N H H C O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 2C H1 H1 SH HS C O N H CX H1 H1 C O N H CX H1 CT HC HC CC NA H CR H5 NA H CW H4 C O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CX H1 2C H1 H1 SH HS C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 2C HC HC CO O2 O2 C O N H CX H1 H1 C O N H CX H1 CT HC HC HC C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 H1 C O N CT H1 H1 CT HC HC CT HC HC CX H1 C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 2C HC HC CO O2 O2 C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 2C HC HC C O N H H C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O2 O2 Zn2+ %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA M E M E 3 E 3 E E E 3 E E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E 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 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 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 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 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 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 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 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 E 3 E E S 3 E E E M E M E M E 3 E 3 E E E S E M E M E M E 3 E E 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 E B 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 B E S E S E M E M E M E E M E M 3 E E 3 E E B E E M 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 S 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 E M E M E M E 3 E E E M E M E M E 3 E E B E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E 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 3 E E E 3 E E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M 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 B E B E E M E M E M E 3 E E S E M E M E M E 3 E E B E S E B E B 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 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 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 B E B E B S E S E S E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M 3 E E 3 E E B E E M E M E M E M E 3 E E B 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 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 E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E E M E M E M E 3 E E 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 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 B S E S E S 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 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 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 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 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 B E B B 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 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 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 B 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 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 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 S B E B E B E S 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 S 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 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 B E B E E M E M E M E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E 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 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 S B E B E B E S E E M E M E M 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 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 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 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 3 E E E S E M E M E M E 3 E E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E 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 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 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 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 B E B E B E S E S E M E M E M E 3 E E B E B 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 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 B E E M E M E M E 3 E E B E E M E M E M E 3 E E E M E M E M E 3 E 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 B S 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 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 E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E E M E M E M E 3 E E 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 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 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 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 B B E B E B S 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 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 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 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 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 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 3 E E 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 S 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 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 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 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 E B E E M E M E M 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