%VERSION VERSION_STAMP = V0001.000 DATE = 06/02/10 15:46:27 %FLAG TITLE %FORMAT(20a4) %FLAG POINTERS %FORMAT(10I8) 4745 14 2423 2378 5460 3238 9702 5715 0 0 26244 291 2378 3238 5715 41 89 30 28 0 0 0 0 0 0 0 0 0 24 0 0 %FLAG ATOM_NAME %FORMAT(20a4) N H1 H2 H3 CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB2 HB3 CG CD1 HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 CE3 HE3 CD2 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA2 HA3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12 HD13CD2 HD21HD22HD23C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22 HG23C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 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HG21HG22HG23C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1 CZ HZ CE2 HE2 CD2 HD2 C O N H CA HA2 HA3 C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C O N H CA HA2 HA3 C O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA CB HB2 HB3 CG CD1 HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 CE3 HE3 CD2 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG CD1 HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 CE3 HE3 CD2 C O N H CA HA2 HA3 C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1 CZ HZ CE2 HE2 CD2 HD2 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA 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HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1 CZ HZ CE2 HE2 CD2 HD2 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB2 HB3 CG ND1 CE1 HE1 NE2 HE2 CD2 HD2 C O N H CA HA CB HB2 HB3 CG CD1 HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 CE3 HE3 CD2 C O N H CA HA CB HB2 HB3 CG CD1 HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 CE3 HE3 CD2 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB2 HB3 SG HG C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1 CZ OH HH CE2 HE2 CD2 HD2 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA HA2 HA3 C O N H CA HA CB HB2 HB3 SG HG C O N H CA HA CB HB2 HB3 SG HG C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1 CZ HZ CE2 HE2 CD2 HD2 C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21 HG22HG23C O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA CB HB2 HB3 CG OD1 ND2 HD21HD22C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1 CZ OH HH CE2 HE2 CD2 HD2 C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12 HG13CD1 HD11HD12HD13C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13 CD1 HD11HD12HD13C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1 CZ HZ CE2 HE2 CD2 HD2 C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1 CZ OH HH CE2 HE2 CD2 HD2 C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11 HD12HD13C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1 CZ HZ CE2 HE2 CD2 HD2 C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE 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8 7 3 2 1 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 12 7 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 16 7 12 9 8 3 2 1 4 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 12 7 12 5 4 10 8 4 6 3 5 3 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 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 12 7 8 5 4 3 1 1 7 3 10 4 13 7 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 10 3 14 11 6 5 8 5 4 7 4 3 6 3 7 3 10 4 12 7 8 5 4 3 1 1 7 3 10 4 12 7 12 5 4 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 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 10 7 6 3 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 10 5 4 5 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 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 10 7 6 3 2 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 10 7 6 3 2 1 7 3 10 4 13 7 10 6 5 8 3 2 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 16 7 15 9 8 3 2 1 7 5 4 3 2 1 1 7 3 10 4 16 7 15 9 8 3 2 1 7 5 4 3 2 1 1 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 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 11 7 7 4 3 2 1 10 3 14 11 6 5 8 5 4 7 4 3 6 3 7 3 10 4 12 7 8 5 4 3 1 1 7 3 10 4 12 7 12 5 4 10 8 4 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 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 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 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 10 7 12 5 4 10 8 4 6 3 5 3 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) GLN TRP GLU ALA GLY MET SER LEU LEU MET ALA LEU VAL VAL LEU LEU ILE VAL ALA GLY ASN VAL LEU VAL ILE ALA ALA ILE GLY SER THR GLN ARG LEU GLN THR LEU THR ASN LEU PHE ILE THR SER LEU ALA CYS ALA ASP LEU VAL VAL GLY LEU LEU VAL VAL PRO PHE GLY ALA THR LEU VAL VAL ARG GLY THR TRP LEU TRP GLY SER PHE LEU CYS GLU LEU TRP THR SER LEU ASP VAL LEU CYS VAL THR ALA SER ILE GLU THR LEU CYS VAL ILE ALA ILE ASP ARG TYR LEU ALA ILE THR SER PRO PHE ARG TYR GLN SER LEU MET THR ARG ALA ARG ALA LYS VAL ILE ILE CYS THR VAL TRP ALA ILE SER ALA LEU VAL SER PHE LEU PRO ILE MET MET HIE TRP TRP ARG ASP GLU ASP PRO GLN ALA LEU LYS CYS TYR GLN ASP PRO GLY CYS CYS ASP PHE VAL THR ASN ARG ALA TYR ALA ILE ALA SER SER ILE ILE SER PHE TYR ILE PRO LEU LEU ILE MET ILE PHE VAL ALA LEU ARG VAL TYR ARG GLU ALA LYS GLU GLN ILE ARG LYS ILE ASP ARG ALA SER LYS ARG LYS ARG VAL MET ALA MET ARG GLU HIE LYS ALA LEU LYS THR LEU GLY ILE ILE MET GLY VAL PHE THR LEU CYS TRP LEU PRO PHE PHE LEU VAL ASN ILE VAL ASN VAL PHE ASN ARG ASP LEU VAL PRO ASP TRP LEU PHE VAL ALA PHE ASN TRP LEU GLY TYR ALA ASN SER ALA MET ASN PRO ILE ILE TYR CYS ARG SER PRO ASP PHE ARG LYS ALA PHE LYS ARG LEU LEU ALA PHE %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 20 44 59 69 76 93 104 123 142 159 169 188 204 220 239 258 277 293 303 310 324 340 359 375 394 404 414 433 440 451 465 482 506 525 542 556 575 589 603 622 642 661 675 686 705 715 726 736 748 767 783 799 806 825 844 860 876 890 910 917 927 941 960 976 992 1016 1023 1037 1061 1080 1104 1111 1122 1142 1161 1172 1187 1206 1230 1244 1255 1274 1286 1302 1321 1332 1348 1362 1372 1383 1402 1417 1431 1450 1461 1477 1496 1506 1525 1537 1561 1582 1601 1611 1630 1644 1655 1669 1689 1713 1734 1751 1762 1781 1798 1812 1836 1846 1870 1880 1902 1918 1937 1956 1967 1981 1997 2021 2031 2050 2061 2071 2090 2106 2117 2137 2156 2170 2189 2206 2223 2240 2264 2288 2312 2324 2339 2351 2365 2382 2392 2411 2433 2444 2465 2482 2494 2508 2515 2526 2537 2549 2569 2585 2599 2613 2637 2647 2668 2678 2697 2707 2718 2729 2748 2767 2778 2798 2819 2838 2852 2871 2890 2909 2926 2945 2965 2981 2991 3010 3034 3050 3071 3095 3110 3120 3142 3157 3174 3193 3217 3239 3258 3270 3294 3304 3315 3337 3361 3383 3407 3423 3440 3450 3467 3491 3506 3523 3545 3555 3574 3596 3610 3629 3636 3655 3674 3691 3698 3714 3734 3748 3767 3778 3802 3821 3835 3855 3875 3894 3910 3924 3943 3959 3973 3989 4009 4023 4047 4059 4078 4094 4108 4120 4144 4163 4183 4199 4209 4229 4243 4267 4286 4293 4314 4324 4338 4349 4359 4376 4390 4404 4423 4442 4463 4474 4498 4509 4523 4535 4555 4579 4601 4611 4631 4653 4677 4696 4715 4725 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.70000000E+02 4.90000000E+02 4.34000000E+02 3.40000000E+02 3.17000000E+02 3.10000000E+02 3.40000000E+02 4.34000000E+02 3.67000000E+02 3.67000000E+02 4.69000000E+02 4.69000000E+02 4.69000000E+02 4.47000000E+02 4.34000000E+02 4.28000000E+02 3.67000000E+02 4.27000000E+02 5.46000000E+02 3.88000000E+02 3.17000000E+02 3.40000000E+02 3.37000000E+02 6.56000000E+02 2.27000000E+02 5.53000000E+02 3.20000000E+02 4.34000000E+02 4.81000000E+02 3.37000000E+02 3.17000000E+02 2.74000000E+02 2.37000000E+02 4.50000000E+02 4.69000000E+02 3.67000000E+02 4.77000000E+02 4.88000000E+02 4.10000000E+02 5.18000000E+02 3.17000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.22900000E+00 1.33500000E+00 1.01000000E+00 1.09000000E+00 1.52200000E+00 1.52600000E+00 1.09000000E+00 1.01000000E+00 1.47100000E+00 1.08000000E+00 1.40400000E+00 1.40000000E+00 1.40000000E+00 1.41900000E+00 1.01000000E+00 1.38000000E+00 1.08000000E+00 1.38100000E+00 1.35200000E+00 1.45900000E+00 1.49500000E+00 1.09000000E+00 1.44900000E+00 1.25000000E+00 1.81000000E+00 9.60000000E-01 1.41000000E+00 1.01000000E+00 1.34000000E+00 1.46300000E+00 1.51000000E+00 1.33600000E+00 1.81000000E+00 1.36400000E+00 1.40900000E+00 1.08000000E+00 1.34300000E+00 1.33500000E+00 1.39400000E+00 1.37100000E+00 1.50400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 8.00000000E+01 3.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 3.50000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 8.00000000E+01 8.00000000E+01 3.50000000E+01 3.50000000E+01 6.30000000E+01 6.30000000E+01 6.30000000E+01 3.50000000E+01 6.30000000E+01 6.30000000E+01 3.00000000E+01 7.00000000E+01 7.00000000E+01 3.50000000E+01 6.30000000E+01 3.00000000E+01 7.00000000E+01 3.50000000E+01 7.00000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01 3.00000000E+01 5.00000000E+01 8.00000000E+01 6.30000000E+01 8.00000000E+01 7.00000000E+01 3.50000000E+01 5.00000000E+01 6.20000000E+01 5.00000000E+01 5.00000000E+01 5.50000000E+01 5.00000000E+01 3.50000000E+01 7.00000000E+01 3.50000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 8.00000000E+01 5.00000000E+01 7.00000000E+01 6.30000000E+01 5.00000000E+01 4.30000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 3.50000000E+01 3.50000000E+01 6.30000000E+01 6.30000000E+01 3.50000000E+01 3.50000000E+01 3.00000000E+01 7.00000000E+01 7.00000000E+01 3.50000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 3.50000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14501057E+00 2.09439600E+00 2.12755727E+00 2.09439600E+00 1.91113635E+00 1.91113635E+00 2.10137732E+00 2.03505478E+00 1.91113635E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.94080696E+00 1.94080696E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.14151991E+00 2.09439600E+00 2.09439600E+00 2.02807346E+00 2.14850123E+00 2.31779824E+00 1.82212452E+00 2.09439600E+00 1.85703112E+00 2.09439600E+00 1.94778828E+00 2.09439600E+00 1.89717371E+00 1.89891904E+00 2.35445017E+00 1.91113635E+00 2.18166250E+00 2.24449438E+00 1.91113635E+00 1.91113635E+00 2.01760148E+00 2.06018753E+00 1.91113635E+00 1.91462701E+00 1.92160833E+00 2.19911580E+00 2.04203610E+00 1.91113635E+00 1.91113635E+00 1.72613137E+00 2.00189351E+00 1.91113635E+00 1.89368305E+00 1.91113635E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 2.06647072E+00 2.15024656E+00 1.94080696E+00 1.91113635E+00 2.09439600E+00 1.98967620E+00 1.91113635E+00 1.67551680E+00 1.89542838E+00 2.05948940E+00 2.09439600E+00 1.97222290E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+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 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E+00 2.50000000E+00 0.00000000E+00 5.30000000E-01 1.50000000E-01 5.00000000E-01 8.50000000E-01 3.00000000E-01 1.55555556E-01 7.00000000E-02 1.00000000E-01 3.62500000E+00 3.00000000E+00 3.50000000E+00 1.52500000E+00 6.52500000E+00 1.50000000E+00 1.67500000E+00 3.33333333E-01 1.66666667E-01 2.40000000E+00 0.00000000E+00 2.50000000E-01 9.00000000E-01 2.32500000E+00 5.37500000E+00 5.00000000E+00 1.05000000E+01 1.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 4.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+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 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 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 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 9.44293233E+05 2.12601181E+03 1.39982777E-01 9.95480466E+05 2.56678134E+03 1.04308023E+06 2.01791425E+04 9.14716912E+00 2.27401052E+04 2.01823541E+02 8.96776989E+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 6.58473870E+04 6.63368273E+01 7.18621074E+04 9.55000044E+02 5.34045360E+03 6.37148278E+04 3.93690817E+04 3.50301067E+03 3.76169105E+03 7.91627154E+04 8.90987508E+01 8.59947003E+04 1.21014911E+03 6.55825601E+03 7.62451550E+04 4.77908183E+04 4.33325458E+03 4.64559155E+03 5.71629601E+03 2.01562190E+06 5.97860700E+03 2.09861767E+06 4.93469320E+04 2.02461849E+05 1.86068943E+06 1.32911052E+06 1.42791446E+05 1.50848032E+05 1.79647996E+05 4.19430400E+06 7.44975864E+05 1.40467023E+03 7.91544157E+05 1.45985502E+04 6.82786631E+04 7.01803794E+05 4.71003287E+05 4.66922514E+04 4.96707306E+04 6.00750218E+04 1.61587928E+06 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 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.46147253E+04 4.90239937E+01 5.98885646E+04 7.50063100E+02 4.33325458E+03 5.30987710E+04 3.23283631E+04 2.82099197E+03 3.03448006E+03 3.76169105E+03 1.26338489E+05 4.09427581E+04 0.00000000E+00 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 1.15327881E+02 2.01792524E+00 1.07908863E+02 7.65648470E+00 1.81057616E+01 9.56748258E+01 9.40124296E+01 1.46638650E+01 1.50233639E+01 1.26451907E+02 2.33864085E+00 1.18043746E+02 8.61880722E+00 2.00642027E+01 1.04660679E+02 1.03580945E+02 1.63092814E+01 1.66953734E+01 1.85196588E+01 1.28923404E+03 3.87070358E+01 1.17824605E+03 1.11203892E+02 2.25248294E+02 1.04466382E+03 1.10369829E+03 1.89165096E+02 1.92224012E+02 2.09772716E+02 2.04800000E+03 7.50714425E+02 1.79702257E+01 6.93079947E+02 5.79323581E+01 1.25287818E+02 6.14502845E+02 6.29300710E+02 1.03606917E+02 1.05648788E+02 1.16187983E+02 1.21753341E+03 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 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.05031585E+02 1.73473071E+00 9.85097219E+01 6.78541827E+00 1.63092814E+01 8.73413012E+01 8.51921330E+01 1.31591746E+01 1.34932874E+01 1.50233639E+01 1.75916126E+02 9.59185913E+01 0.00000000E+00 1.20953369E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 42 45 3 42 48 3 27 30 4 27 33 4 18 21 4 18 24 4 12 15 7 0 3 8 0 6 8 0 9 8 114 117 10 108 111 10 102 105 10 96 99 10 87 90 15 81 84 17 69 72 4 69 75 4 63 66 22 57 60 3 150 153 4 150 156 4 141 144 4 141 147 4 135 138 22 129 132 3 186 189 4 186 192 4 186 195 4 180 183 22 174 177 3 210 213 22 210 216 22 204 207 3 258 261 22 258 264 22 258 267 22 246 249 22 246 252 22 237 240 4 237 243 4 231 234 22 225 228 3 297 300 26 288 291 22 288 294 22 282 285 22 276 279 3 348 351 4 348 354 4 348 357 4 336 339 4 336 342 4 336 345 4 330 333 4 321 324 4 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4 8580 8589 4 8574 8577 4 8565 8568 4 8565 8571 4 8559 8562 22 8553 8556 3 8649 8652 4 8649 8655 4 8649 8658 4 8637 8640 4 8637 8643 4 8637 8646 4 8631 8634 4 8622 8625 4 8622 8628 4 8616 8619 22 8610 8613 3 8706 8709 4 8706 8712 4 8706 8715 4 8697 8700 4 8697 8703 4 8685 8688 4 8685 8691 4 8685 8694 4 8679 8682 4 8673 8676 22 8667 8670 3 8757 8760 22 8757 8763 22 8757 8766 22 8745 8748 22 8745 8751 22 8736 8739 4 8736 8742 4 8730 8733 22 8724 8727 3 8814 8817 4 8814 8820 4 8814 8823 4 8805 8808 4 8805 8811 4 8793 8796 4 8793 8799 4 8793 8802 4 8787 8790 4 8781 8784 22 8775 8778 3 8880 8883 10 8874 8877 10 8868 8871 10 8862 8865 10 8856 8859 10 8844 8847 4 8844 8850 4 8838 8841 22 8832 8835 3 8922 8925 4 8922 8928 4 8922 8931 4 8910 8913 4 8910 8916 4 8910 8919 4 8904 8907 4 8898 8901 22 8892 8895 3 8952 8955 4 8952 8958 4 8952 8961 4 8946 8949 22 8940 8943 3 9009 9012 4 9009 9015 4 9009 9018 4 8997 9000 4 8997 9003 4 8997 9006 4 8991 8994 4 8982 8985 4 8982 8988 4 8976 8979 22 8970 8973 3 9084 9087 28 9084 9090 28 9075 9078 28 9075 9081 28 9066 9069 28 9057 9060 22 9057 9063 22 9048 9051 4 9048 9054 4 9039 9042 4 9039 9045 4 9033 9036 22 9027 9030 3 9129 9132 4 9129 9135 4 9129 9138 4 9117 9120 4 9117 9123 4 9117 9126 4 9111 9114 4 9105 9108 22 9099 9102 3 9198 9201 10 9192 9195 10 9186 9189 26 9177 9180 10 9171 9174 10 9159 9162 4 9159 9165 4 9153 9156 22 9147 9150 3 9267 9270 28 9267 9273 28 9258 9261 28 9258 9264 28 9249 9252 28 9240 9243 22 9240 9246 22 9231 9234 4 9231 9237 4 9222 9225 4 9222 9228 4 9216 9219 22 9210 9213 3 9303 9306 4 9303 9309 4 9294 9297 4 9294 9300 4 9288 9291 22 9282 9285 3 9339 9342 4 9339 9345 4 9339 9348 4 9333 9336 22 9327 9330 3 9405 9408 8 9405 9411 8 9405 9414 8 9396 9399 7 9396 9402 7 9387 9390 4 9387 9393 4 9378 9381 4 9378 9384 4 9369 9372 4 9369 9375 4 9363 9366 22 9357 9360 3 9444 9447 4 9444 9450 4 9435 9438 4 9435 9441 4 9429 9432 22 9423 9426 3 9504 9507 3 9504 9510 3 9489 9492 4 9489 9495 4 9480 9483 4 9480 9486 4 9474 9477 22 9468 9471 3 9558 9561 4 9558 9564 4 9558 9567 4 9549 9552 4 9549 9555 4 9537 9540 4 9537 9543 4 9537 9546 4 9531 9534 4 9525 9528 22 9519 9522 3 9633 9636 28 9633 9639 28 9624 9627 28 9624 9630 28 9615 9618 28 9606 9609 22 9606 9612 22 9597 9600 4 9597 9603 4 9588 9591 4 9588 9594 4 9582 9585 22 9576 9579 3 9696 9699 8 9696 9702 8 9696 9705 8 9687 9690 7 9687 9693 7 9678 9681 4 9678 9684 4 9669 9672 4 9669 9675 4 9660 9663 4 9660 9666 4 9654 9657 22 9648 9651 3 9753 9756 4 9753 9759 4 9753 9762 4 9744 9747 4 9744 9750 4 9732 9735 4 9732 9738 4 9732 9741 4 9726 9729 4 9720 9723 22 9714 9717 3 9783 9786 4 9783 9789 4 9777 9780 22 9771 9774 3 9864 9867 28 9864 9870 28 9855 9858 28 9855 9861 28 9846 9849 28 9837 9840 22 9837 9843 22 9828 9831 4 9828 9834 4 9819 9822 4 9819 9825 4 9813 9816 22 9807 9810 3 9891 9894 4 9891 9897 4 9891 9900 4 9885 9888 22 9879 9882 3 9930 9933 26 9921 9924 22 9921 9927 22 9915 9918 22 9909 9912 3 9990 9993 8 9990 9996 8 9990 9999 8 9981 9984 7 9981 9987 7 9972 9975 4 9972 9978 4 9963 9966 4 9963 9969 4 9954 9957 4 9954 9960 4 9948 9951 22 9942 9945 3 10065 10068 28 10065 10071 28 10056 10059 28 10056 10062 28 10047 10050 28 10038 10041 22 10038 10044 22 10029 10032 4 10029 10035 4 10020 10023 4 10020 10026 4 10014 10017 22 10008 10011 3 10128 10131 8 10128 10134 8 10128 10137 8 10119 10122 7 10119 10125 7 10110 10113 4 10110 10116 4 10101 10104 4 10101 10107 4 10092 10095 4 10092 10098 4 10086 10089 22 10080 10083 3 10203 10206 28 10203 10209 28 10194 10197 28 10194 10200 28 10185 10188 28 10176 10179 22 10176 10182 22 10167 10170 4 10167 10173 4 10158 10161 4 10158 10164 4 10152 10155 22 10146 10149 3 10248 10251 4 10248 10254 4 10248 10257 4 10236 10239 4 10236 10242 4 10236 10245 4 10230 10233 4 10224 10227 22 10218 10221 3 10299 10302 22 10299 10305 22 10299 10308 22 10287 10290 22 10287 10293 22 10278 10281 4 10278 10284 4 10272 10275 22 10266 10269 3 10329 10332 4 10329 10335 4 10329 10338 4 10323 10326 22 10317 10320 3 10380 10383 22 10380 10386 22 10380 10389 22 10368 10371 22 10368 10374 22 10359 10362 4 10359 10365 4 10353 10356 22 10347 10350 3 10455 10458 28 10455 10461 28 10446 10449 28 10446 10452 28 10437 10440 28 10428 10431 22 10428 10434 22 10419 10422 4 10419 10425 4 10410 10413 4 10410 10416 4 10404 10407 22 10398 10401 3 10491 10494 4 10491 10497 4 10482 10485 4 10482 10488 4 10476 10479 22 10470 10473 3 10554 10557 17 10548 10551 15 10542 10545 36 10527 10530 4 10527 10533 4 10521 10524 22 10515 10518 3 10614 10617 8 10614 10620 8 10614 10623 8 10605 10608 7 10605 10611 7 10596 10599 4 10596 10602 4 10587 10590 4 10587 10593 4 10578 10581 4 10578 10584 4 10572 10575 22 10566 10569 3 10644 10647 4 10644 10650 4 10644 10653 4 10638 10641 22 10632 10635 3 10701 10704 4 10701 10707 4 10701 10710 4 10689 10692 4 10689 10695 4 10689 10698 4 10683 10686 4 10674 10677 4 10674 10680 4 10668 10671 22 10662 10665 3 10767 10770 8 10767 10773 8 10767 10776 8 10758 10761 7 10758 10764 7 10749 10752 4 10749 10755 4 10740 10743 4 10740 10746 4 10731 10734 4 10731 10737 4 10725 10728 22 10719 10722 3 10815 10818 26 10803 10806 4 10803 10809 4 10803 10812 4 10797 10800 22 10791 10794 22 10785 10788 3 10866 10869 4 10866 10872 4 10866 10875 4 10854 10857 4 10854 10860 4 10854 10863 4 10848 10851 4 10839 10842 4 10839 10845 4 10833 10836 22 10827 10830 3 10890 10893 22 10890 10896 22 10884 10887 3 10944 10947 4 10944 10950 4 10944 10953 4 10935 10938 4 10935 10941 4 10923 10926 4 10923 10929 4 10923 10932 4 10917 10920 4 10911 10914 22 10905 10908 3 11001 11004 4 11001 11007 4 11001 11010 4 10992 10995 4 10992 10998 4 10980 10983 4 10980 10986 4 10980 10989 4 10974 10977 4 10968 10971 22 10962 10965 3 11052 11055 22 11052 11058 22 11052 11061 22 11040 11043 22 11040 11046 22 11031 11034 4 11031 11037 4 11025 11028 22 11019 11022 3 11076 11079 22 11076 11082 22 11070 11073 3 11121 11124 4 11121 11127 4 11121 11130 4 11109 11112 4 11109 11115 4 11109 11118 4 11103 11106 4 11097 11100 22 11091 11094 3 11187 11190 10 11181 11184 10 11175 11178 10 11169 11172 10 11163 11166 10 11151 11154 4 11151 11157 4 11145 11148 22 11139 11142 3 11229 11232 26 11217 11220 4 11217 11223 4 11217 11226 4 11211 11214 22 11205 11208 22 11199 11202 3 11280 11283 4 11280 11286 4 11280 11289 4 11268 11271 4 11268 11274 4 11268 11277 4 11262 11265 4 11253 11256 4 11253 11259 4 11247 11250 22 11241 11244 3 11319 11322 32 11310 11313 22 11310 11316 22 11304 11307 22 11298 11301 3 11388 11391 10 11382 11385 10 11376 11379 10 11370 11373 10 11361 11364 15 11355 11358 17 11343 11346 4 11343 11349 4 11337 11340 22 11331 11334 3 11442 11445 4 11442 11448 4 11442 11451 4 11430 11433 4 11430 11436 4 11430 11439 4 11424 11427 4 11415 11418 4 11415 11421 4 11409 11412 22 11403 11406 3 11490 11493 22 11481 11484 4 11481 11487 4 11472 11475 4 11472 11478 4 11463 11466 22 11463 11469 22 11550 11553 10 11544 11547 10 11538 11541 10 11532 11535 10 11526 11529 10 11514 11517 4 11514 11520 4 11508 11511 22 11502 11505 3 11610 11613 10 11604 11607 10 11598 11601 10 11592 11595 10 11586 11589 10 11574 11577 4 11574 11580 4 11568 11571 22 11562 11565 3 11661 11664 4 11661 11667 4 11661 11670 4 11649 11652 4 11649 11655 4 11649 11658 4 11643 11646 4 11634 11637 4 11634 11640 4 11628 11631 22 11622 11625 3 11709 11712 4 11709 11715 4 11709 11718 4 11697 11700 4 11697 11703 4 11697 11706 4 11691 11694 4 11685 11688 22 11679 11682 3 11754 11757 3 11754 11760 3 11739 11742 4 11739 11745 4 11733 11736 22 11727 11730 3 11808 11811 4 11808 11814 4 11808 11817 4 11799 11802 4 11799 11805 4 11787 11790 4 11787 11793 4 11787 11796 4 11781 11784 4 11775 11778 22 11769 11772 3 11856 11859 4 11856 11862 4 11856 11865 4 11844 11847 4 11844 11850 4 11844 11853 4 11838 11841 4 11832 11835 22 11826 11829 3 11901 11904 3 11901 11907 3 11886 11889 4 11886 11892 4 11880 11883 22 11874 11877 3 11946 11949 4 11946 11952 4 11946 11955 4 11934 11937 4 11934 11940 4 11934 11943 4 11928 11931 4 11922 11925 22 11916 11919 3 12012 12015 10 12006 12009 10 12000 12003 10 11994 11997 10 11988 11991 10 11976 11979 4 11976 11982 4 11970 11973 22 11964 11967 3 12051 12054 3 12051 12057 3 12036 12039 4 12036 12042 4 12030 12033 22 12024 12027 3 12123 12126 28 12123 12129 28 12114 12117 28 12114 12120 28 12105 12108 28 12096 12099 22 12096 12102 22 12087 12090 4 12087 12093 4 12078 12081 4 12078 12084 4 12072 12075 22 12066 12069 3 12150 12153 4 12150 12156 4 12144 12147 22 12138 12141 3 12213 12216 4 12213 12219 4 12213 12222 4 12201 12204 4 12201 12207 4 12201 12210 4 12195 12198 4 12186 12189 4 12186 12192 4 12180 12183 22 12174 12177 3 12261 12264 4 12261 12267 4 12261 12270 4 12249 12252 4 12249 12255 4 12249 12258 4 12243 12246 4 12237 12240 22 12231 12234 3 12309 12312 22 12300 12303 4 12300 12306 4 12291 12294 4 12291 12297 4 12282 12285 22 12282 12288 22 12333 12336 4 12333 12339 4 12327 12330 22 12321 12324 3 12414 12417 10 12408 12411 10 12402 12405 10 12396 12399 10 12387 12390 15 12381 12384 17 12369 12372 4 12369 12375 4 12363 12366 22 12357 12360 3 12468 12471 4 12468 12474 4 12468 12477 4 12456 12459 4 12456 12462 4 12456 12465 4 12450 12453 4 12441 12444 4 12441 12447 4 12435 12438 22 12429 12432 3 12534 12537 10 12528 12531 10 12522 12525 10 12516 12519 10 12510 12513 10 12498 12501 4 12498 12504 4 12492 12495 22 12486 12489 3 12576 12579 4 12576 12582 4 12576 12585 4 12564 12567 4 12564 12570 4 12564 12573 4 12558 12561 4 12552 12555 22 12546 12549 3 12606 12609 4 12606 12612 4 12606 12615 4 12600 12603 22 12594 12597 3 12672 12675 10 12666 12669 10 12660 12663 10 12654 12657 10 12648 12651 10 12636 12639 4 12636 12642 4 12630 12633 22 12624 12627 3 12711 12714 3 12711 12717 3 12696 12699 4 12696 12702 4 12690 12693 22 12684 12687 3 12783 12786 10 12777 12780 10 12771 12774 10 12765 12768 10 12756 12759 15 12750 12753 17 12738 12741 4 12738 12744 4 12732 12735 22 12726 12729 3 12837 12840 4 12837 12843 4 12837 12846 4 12825 12828 4 12825 12831 4 12825 12834 4 12819 12822 4 12810 12813 4 12810 12816 4 12804 12807 22 12798 12801 3 12861 12864 22 12861 12867 22 12855 12858 3 12927 12930 10 12921 12924 10 12915 12918 26 12906 12909 10 12900 12903 10 12888 12891 4 12888 12894 4 12882 12885 22 12876 12879 3 12951 12954 4 12951 12957 4 12951 12960 4 12945 12948 22 12939 12942 3 12996 12999 3 12996 13002 3 12981 12984 4 12981 12987 4 12975 12978 22 12969 12972 3 13032 13035 26 13023 13026 22 13023 13029 22 13017 13020 22 13011 13014 3 13056 13059 4 13056 13062 4 13056 13065 4 13050 13053 22 13044 13047 3 13107 13110 22 13107 13113 22 13107 13116 22 13095 13098 22 13095 13101 22 13086 13089 4 13086 13092 4 13080 13083 22 13074 13077 3 13152 13155 3 13152 13158 3 13137 13140 4 13137 13143 4 13131 13134 22 13125 13128 3 13197 13200 22 13188 13191 4 13188 13194 4 13179 13182 4 13179 13185 4 13170 13173 22 13170 13176 22 13248 13251 4 13248 13254 4 13248 13257 4 13239 13242 4 13239 13245 4 13227 13230 4 13227 13233 4 13227 13236 4 13221 13224 4 13215 13218 22 13209 13212 3 13305 13308 4 13305 13311 4 13305 13314 4 13296 13299 4 13296 13302 4 13284 13287 4 13284 13290 4 13284 13293 4 13278 13281 4 13272 13275 22 13266 13269 3 13374 13377 10 13368 13371 10 13362 13365 26 13353 13356 10 13347 13350 10 13335 13338 4 13335 13341 4 13329 13332 22 13323 13326 3 13407 13410 32 13398 13401 22 13398 13404 22 13392 13395 22 13386 13389 3 13476 13479 28 13476 13482 28 13467 13470 28 13467 13473 28 13458 13461 28 13449 13452 22 13449 13455 22 13440 13443 4 13440 13446 4 13431 13434 4 13431 13437 4 13425 13428 22 13419 13422 3 13512 13515 26 13503 13506 22 13503 13509 22 13497 13500 22 13491 13494 3 13554 13557 22 13545 13548 4 13545 13551 4 13536 13539 4 13536 13542 4 13527 13530 22 13527 13533 22 13578 13581 4 13578 13584 4 13572 13575 22 13566 13569 3 13650 13653 10 13644 13647 10 13638 13641 10 13632 13635 10 13626 13629 10 13614 13617 4 13614 13620 4 13608 13611 22 13602 13605 3 13719 13722 28 13719 13725 28 13710 13713 28 13710 13716 28 13701 13704 28 13692 13695 22 13692 13698 22 13683 13686 4 13683 13689 4 13674 13677 4 13674 13680 4 13668 13671 22 13662 13665 3 13782 13785 8 13782 13788 8 13782 13791 8 13773 13776 7 13773 13779 7 13764 13767 4 13764 13770 4 13755 13758 4 13755 13761 4 13746 13749 4 13746 13752 4 13740 13743 22 13734 13737 3 13812 13815 4 13812 13818 4 13812 13821 4 13806 13809 22 13800 13803 3 13878 13881 10 13872 13875 10 13866 13869 10 13860 13863 10 13854 13857 10 13842 13845 4 13842 13848 4 13836 13839 22 13830 13833 3 13938 13941 8 13938 13944 8 13938 13947 8 13929 13932 7 13929 13935 7 13920 13923 4 13920 13926 4 13911 13914 4 13911 13917 4 13902 13905 4 13902 13908 4 13896 13899 22 13890 13893 3 14013 14016 28 14013 14019 28 14004 14007 28 14004 14010 28 13995 13998 28 13986 13989 22 13986 13992 22 13977 13980 4 13977 13983 4 13968 13971 4 13968 13974 4 13962 13965 22 13956 13959 3 14067 14070 4 14067 14073 4 14067 14076 4 14055 14058 4 14055 14061 4 14055 14064 4 14049 14052 4 14040 14043 4 14040 14046 4 14034 14037 22 14028 14031 3 14124 14127 4 14124 14130 4 14124 14133 4 14112 14115 4 14112 14118 4 14112 14121 4 14106 14109 4 14097 14100 4 14097 14103 4 14091 14094 22 14085 14088 3 14154 14157 4 14154 14160 4 14154 14163 4 14148 14151 22 14142 14145 3 14220 14223 10 14214 14217 10 14208 14211 10 14202 14205 10 14196 14199 10 14184 14187 4 14184 14190 4 14178 14181 22 14172 14175 3 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 51 54 1 51 57 2 36 39 1 36 42 2 27 36 5 18 27 6 12 18 6 12 51 5 0 12 9 123 126 1 123 129 2 114 120 11 108 114 12 102 108 12 96 102 12 93 96 13 93 120 14 87 93 16 81 87 18 78 81 19 78 120 20 69 78 21 63 69 6 63 123 5 57 63 23 168 171 1 168 174 2 159 162 24 159 165 24 150 159 5 141 150 6 135 141 6 135 168 5 129 135 23 198 201 1 198 204 2 180 186 6 180 198 5 174 180 23 219 222 1 219 225 2 210 219 5 204 210 23 270 273 1 270 276 2 255 258 25 246 255 25 237 246 6 231 237 6 231 270 5 225 231 23 303 306 1 303 309 2 288 297 27 282 288 6 282 303 5 276 282 23 360 363 1 360 366 2 330 336 6 330 348 6 321 330 6 315 321 6 315 360 5 309 315 23 417 420 1 417 423 2 387 393 6 387 405 6 378 387 6 372 378 6 372 417 5 366 372 23 468 471 1 468 474 2 453 456 25 444 453 25 435 444 6 429 435 6 429 468 5 423 429 23 498 501 1 498 504 2 480 486 6 480 498 5 474 480 23 555 558 1 555 561 2 525 531 6 525 543 6 516 525 6 510 516 6 510 555 5 504 510 23 603 606 1 603 609 2 573 579 6 573 591 6 567 573 6 567 603 5 561 567 23 651 654 1 651 657 2 621 627 6 621 639 6 615 621 6 615 651 5 609 615 23 708 711 1 708 714 2 678 684 6 678 696 6 669 678 6 663 669 6 663 708 5 657 663 23 765 768 1 765 771 2 735 741 6 735 753 6 726 735 6 720 726 6 720 765 5 714 720 23 822 825 1 822 828 2 801 810 6 783 789 6 783 801 6 777 783 6 777 822 5 771 777 23 870 873 1 870 876 2 840 846 6 840 858 6 834 840 6 834 870 5 828 834 23 900 903 1 900 906 2 882 888 6 882 900 5 876 882 23 921 924 1 921 927 2 912 921 5 906 912 23 963 966 1 963 969 2 948 951 1 948 954 2 939 948 5 933 939 6 933 963 5 927 933 23 1011 1014 1 1011 1017 2 981 987 6 981 999 6 975 981 6 975 1011 5 969 975 23 1068 1071 1 1068 1074 2 1038 1044 6 1038 1056 6 1029 1038 6 1023 1029 6 1023 1068 5 1017 1023 23 1116 1119 1 1116 1122 2 1086 1092 6 1086 1104 6 1080 1086 6 1080 1116 5 1074 1080 23 1173 1176 1 1173 1179 2 1152 1161 6 1134 1140 6 1134 1152 6 1128 1134 6 1128 1173 5 1122 1128 23 1203 1206 1 1203 1209 2 1185 1191 6 1185 1203 5 1179 1185 23 1233 1236 1 1233 1239 2 1215 1221 6 1215 1233 5 1209 1215 23 1290 1293 1 1290 1296 2 1269 1278 6 1251 1257 6 1251 1269 6 1245 1251 6 1245 1290 5 1239 1245 23 1311 1314 1 1311 1317 2 1302 1311 5 1296 1302 23 1344 1347 1 1344 1350 2 1329 1338 27 1323 1329 6 1323 1344 5 1317 1323 23 1386 1389 1 1386 1392 2 1362 1368 6 1362 1380 27 1356 1362 6 1356 1386 5 1350 1356 23 1437 1440 1 1437 1443 2 1422 1425 1 1422 1428 2 1413 1422 5 1404 1413 6 1398 1404 6 1398 1437 5 1392 1398 23 1509 1512 1 1509 1515 2 1488 1491 29 1488 1500 29 1482 1488 29 1473 1482 30 1464 1473 6 1455 1464 6 1449 1455 6 1449 1509 5 1443 1449 23 1566 1569 1 1566 1572 2 1536 1542 6 1536 1554 6 1527 1536 6 1521 1527 6 1521 1566 5 1515 1521 23 1617 1620 1 1617 1623 2 1602 1605 1 1602 1608 2 1593 1602 5 1584 1593 6 1578 1584 6 1578 1617 5 1572 1578 23 1659 1662 1 1659 1665 2 1635 1641 6 1635 1653 27 1629 1635 6 1629 1659 5 1623 1629 23 1716 1719 1 1716 1722 2 1686 1692 6 1686 1704 6 1677 1686 6 1671 1677 6 1671 1716 5 1665 1671 23 1758 1761 1 1758 1764 2 1734 1740 6 1734 1752 27 1728 1734 6 1728 1758 5 1722 1728 23 1800 1803 1 1800 1806 2 1785 1788 1 1785 1791 2 1776 1785 5 1770 1776 6 1770 1800 5 1764 1770 23 1857 1860 1 1857 1863 2 1827 1833 6 1827 1845 6 1818 1827 6 1812 1818 6 1812 1857 5 1806 1812 23 1917 1920 1 1917 1923 2 1905 1911 12 1899 1905 12 1893 1899 12 1887 1893 12 1884 1887 12 1884 1911 12 1875 1884 31 1869 1875 6 1869 1917 5 1863 1869 23 1974 1977 1 1974 1980 2 1953 1962 6 1935 1941 6 1935 1953 6 1929 1935 6 1929 1974 5 1923 1929 23 2016 2019 1 2016 2022 2 1992 1998 6 1992 2010 27 1986 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2121 2118 2136 2142 3 2118 2136 2142 2145 2 2115 2112 2118 2121 3 2115 2112 2118 2124 3 2115 2112 2118 2136 3 2112 2118 2124 2127 9 2112 2118 2124 2130 9 2112 2118 2124 2133 9 2172 2169 2175 2178 1 2172 2169 -2175 2178 2 2169 2175 2181 2184 3 2160 2154 2148 2169 9 2160 2154 2163 2166 23 2157 2154 2148 2169 9 2157 2154 2163 2166 23 2151 2148 2154 2157 9 2151 2148 2154 2160 9 2151 2148 2154 2163 9 2151 2148 2169 2172 3 2151 2148 2169 2175 3 2148 2154 2163 2166 23 2148 2169 2175 2178 2 2145 2142 2148 2151 3 2145 2142 2148 2154 3 2145 2142 2148 2169 3 2142 2148 2154 2157 9 2142 2148 2154 2160 9 2202 2199 2205 2208 1 2202 2199 -2205 2208 2 2199 2205 2211 2214 3 2196 2187 2181 2199 9 2193 2187 2181 2199 9 2190 2187 2181 2199 9 2184 2181 2187 2190 9 2184 2181 2187 2193 9 2184 2181 2187 2196 9 2184 2181 2199 2202 3 2184 2181 2199 2205 3 2181 2199 2205 2208 2 2178 2175 2181 2184 3 2178 2175 2181 2187 3 2178 2175 2181 2199 3 2175 2181 2187 2190 9 2175 2181 2187 2193 9 2175 2181 2187 2196 9 2238 2235 2241 2244 1 2238 2235 -2241 2244 2 2235 2241 2247 2250 3 2223 2217 2211 2235 9 2223 2217 2226 2229 3 2223 2217 2226 2232 3 2220 2217 2211 2235 9 2220 2217 2226 2229 3 2220 2217 2226 2232 3 2214 2211 2217 2220 9 2214 2211 2217 2223 9 2214 2211 2217 2226 9 2214 2211 2235 2238 3 2214 2211 2235 2241 3 2211 2235 2241 2244 2 2208 2205 2211 2214 3 2208 2205 2211 2217 3 2208 2205 2211 2235 3 2205 2211 2217 2220 9 2205 2211 2217 2223 9 2295 2292 2298 2301 1 2295 2292 -2298 2301 2 2292 2298 2304 2307 3 2277 2268 2262 2280 9 2274 2268 2262 2280 9 2271 2268 2262 2280 9 2268 2262 2280 2283 9 2268 2262 2280 2286 9 2268 2262 2280 2289 9 2265 2262 2268 2271 9 2265 2262 2268 2274 9 2265 2262 2268 2277 9 2265 2262 2280 2283 9 2265 2262 2280 2286 9 2265 2262 2280 2289 9 2259 2253 2247 2292 9 2259 2253 2262 2265 9 2259 2253 2262 2268 9 2259 2253 2262 2280 9 2256 2253 2247 2292 9 2256 2253 2262 2265 9 2256 2253 2262 2268 9 2256 2253 2262 2280 9 2253 2262 2268 2271 9 2253 2262 2268 2274 9 2253 2262 2268 2277 9 2253 2262 2280 2283 9 2253 2262 2280 2286 9 2253 2262 2280 2289 9 2250 2247 2253 2256 9 2250 2247 2253 2259 9 2250 2247 2253 2262 9 2250 2247 2292 2295 3 2250 2247 2292 2298 3 2247 2253 2262 2265 9 2247 2292 2298 2301 2 2244 2241 2247 2250 3 2244 2241 2247 2253 3 2244 2241 2247 2292 3 2241 2247 2253 2256 9 2241 2247 2253 2259 9 2343 2340 2346 2349 1 2343 2340 -2346 2349 2 2340 2346 2352 2355 3 2325 2316 2310 2328 9 2322 2316 2310 2328 9 2319 2316 2310 2328 9 2316 2310 2328 2331 9 2316 2310 2328 2334 9 2316 2310 2328 2337 9 2313 2310 2304 2340 9 2313 2310 2316 2319 9 2313 2310 2316 2322 9 2313 2310 2316 2325 9 2313 2310 2328 2331 9 2313 2310 2328 2334 9 2313 2310 2328 2337 9 2307 2304 2310 2313 9 2307 2304 2310 2316 9 2307 2304 2310 2328 9 2307 2304 2340 2343 3 2307 2304 2340 2346 3 2304 2310 2316 2319 9 2304 2310 2316 2322 9 2304 2310 2316 2325 9 2304 2310 2328 2331 9 2304 2310 2328 2334 9 2304 2310 2328 2337 9 2304 2340 2346 2349 2 2301 2298 2304 2307 3 2301 2298 2304 2310 3 2301 2298 2304 2340 3 2298 2304 2310 2313 9 2391 2388 2394 2397 1 2391 2388 -2394 2397 2 2388 2394 2400 2403 3 2388 2394 2400 2406 3 2373 2364 2358 2376 9 2370 2364 2358 2376 9 2367 2364 2358 2376 9 2364 2358 2376 2379 9 2364 2358 2376 2382 9 2364 2358 2376 2385 9 2361 2358 2352 2388 9 2361 2358 2364 2367 9 2361 2358 2364 2370 9 2361 2358 2364 2373 9 2361 2358 2376 2379 9 2361 2358 2376 2382 9 2361 2358 2376 2385 9 2355 2352 2358 2361 9 2355 2352 2358 2364 9 2355 2352 2358 2376 9 2355 2352 2388 2391 3 2355 2352 2388 2394 3 2352 2358 2364 2367 9 2352 2358 2364 2370 9 2352 2358 2364 2373 9 2352 2358 2376 2379 9 2352 2358 2376 2382 9 2352 2358 2376 2385 9 2352 2388 2394 2397 2 2349 2346 2352 2355 3 2349 2346 2352 2358 3 2349 2346 2352 2388 3 2346 2352 2358 2361 9 2412 2409 2415 2418 1 2412 2409 -2415 2418 2 2409 2415 2421 2424 3 2406 2400 2409 2412 3 2406 2400 2409 2415 3 2403 2400 2409 2412 3 2403 2400 2409 2415 3 2400 2409 2415 2418 2 2397 2394 2400 2403 3 2397 2394 2400 2406 3 2397 2394 2400 2409 3 2469 2466 2472 2475 1 2469 2466 -2472 2475 2 2466 2472 2478 2481 3 2451 2442 2436 2454 9 2448 2442 2436 2454 9 2445 2442 2436 2454 9 2442 2436 2454 2457 9 2442 2436 2454 2460 9 2442 2436 2454 2463 9 2439 2436 2442 2445 9 2439 2436 2442 2448 9 2439 2436 2442 2451 9 2439 2436 2454 2457 9 2439 2436 2454 2460 9 2439 2436 2454 2463 9 2433 2427 2421 2466 9 2433 2427 2436 2439 9 2433 2427 2436 2442 9 2433 2427 2436 2454 9 2430 2427 2421 2466 9 2430 2427 2436 2439 9 2430 2427 2436 2442 9 2430 2427 2436 2454 9 2427 2436 2442 2445 9 2427 2436 2442 2448 9 2427 2436 2442 2451 9 2427 2436 2454 2457 9 2427 2436 2454 2460 9 2427 2436 2454 2463 9 2424 2421 2427 2430 9 2424 2421 2427 2433 9 2424 2421 2427 2436 9 2424 2421 2466 2469 3 2424 2421 2466 2472 3 2421 2427 2436 2439 9 2421 2466 2472 2475 2 2418 2415 2421 2424 3 2418 2415 2421 2427 3 2418 2415 2421 2466 3 2415 2421 2427 2430 9 2415 2421 2427 2433 9 2526 2523 2529 2532 1 2526 2523 -2529 2532 2 2523 2529 2535 2538 3 2508 2499 2493 2511 9 2505 2499 2493 2511 9 2502 2499 2493 2511 9 2499 2493 2511 2514 9 2499 2493 2511 2517 9 2499 2493 2511 2520 9 2496 2493 2499 2502 9 2496 2493 2499 2505 9 2496 2493 2499 2508 9 2496 2493 2511 2514 9 2496 2493 2511 2517 9 2496 2493 2511 2520 9 2490 2484 2478 2523 9 2490 2484 2493 2496 9 2490 2484 2493 2499 9 2490 2484 2493 2511 9 2487 2484 2478 2523 9 2487 2484 2493 2496 9 2487 2484 2493 2499 9 2487 2484 2493 2511 9 2484 2493 2499 2502 9 2484 2493 2499 2505 9 2484 2493 2499 2508 9 2484 2493 2511 2514 9 2484 2493 2511 2517 9 2484 2493 2511 2520 9 2481 2478 2484 2487 9 2481 2478 2484 2490 9 2481 2478 2484 2493 9 2481 2478 2523 2526 3 2481 2478 2523 2529 3 2478 2484 2493 2496 9 2478 2523 2529 2532 2 2475 2472 2478 2481 3 2475 2472 2478 2484 3 2475 2472 2478 2523 3 2472 2478 2484 2487 9 2472 2478 2484 2490 9 2574 2571 2577 2580 1 2574 2571 -2577 2580 2 2571 2577 2583 2586 3 2556 2547 2541 2559 9 2553 2547 2541 2559 9 2550 2547 2541 2559 9 2547 2541 2559 2562 9 2547 2541 2559 2565 9 2547 2541 2559 2568 9 2544 2541 2535 2571 9 2544 2541 2547 2550 9 2544 2541 2547 2553 9 2544 2541 2547 2556 9 2544 2541 2559 2562 9 2544 2541 2559 2565 9 2544 2541 2559 2568 9 2538 2535 2541 2544 9 2538 2535 2541 2547 9 2538 2535 2541 2559 9 2538 2535 2571 2574 3 2538 2535 2571 2577 3 2535 2541 2547 2550 9 2535 2541 2547 2553 9 2535 2541 2547 2556 9 2535 2541 2559 2562 9 2535 2541 2559 2565 9 2535 2541 2559 2568 9 2535 2571 2577 2580 2 2532 2529 2535 2538 3 2532 2529 2535 2541 3 2532 2529 2535 2571 3 2529 2535 2541 2544 9 2619 2625 2628 2631 3 2619 2625 2628 2634 3 2619 2625 2655 2658 3 2604 2595 2589 2607 9 2601 2595 2589 2607 9 2598 2595 2589 2607 9 2595 2589 2607 2610 9 2595 2589 2607 2613 9 2595 2589 2607 2616 9 2592 2589 2583 2619 9 2592 2589 2595 2598 9 2592 2589 2595 2601 9 2592 2589 2595 2604 9 2592 2589 2607 2610 9 2592 2589 2607 2613 9 2592 2589 2607 2616 9 2586 2583 2589 2592 9 2586 2583 2589 2595 9 2586 2583 2589 2607 9 2586 2583 2619 2622 3 2586 2583 2619 2625 3 2583 2589 2595 2598 9 2583 2589 2595 2601 9 2583 2589 2595 2604 9 2583 2589 2607 2610 9 2583 2589 2607 2613 9 2583 2589 2607 2616 9 2580 2577 2583 2586 3 2580 2577 2583 2589 3 2580 2577 2583 2619 3 2577 2583 2589 2592 9 2664 2661 2667 2670 1 2664 2661 -2667 2670 2 2661 2667 2673 2676 3 2658 2655 2661 2664 3 2658 2655 2661 2667 3 2655 2661 2667 2670 2 2652 2646 2655 2658 9 2652 2646 2655 2661 9 2649 2646 2655 2658 9 2649 2646 2655 2661 9 2643 2637 2646 2649 9 2643 2637 2646 2652 9 2643 2637 2646 2655 9 2640 2637 2646 2649 9 2640 2637 2646 2652 9 2640 2637 2646 2655 9 2637 2646 2655 2658 9 2634 2628 2625 2655 3 2634 2628 2637 2640 9 2634 2628 2637 2643 9 2634 2628 2637 2646 9 2631 2628 2625 2655 3 2631 2628 2637 2640 9 2631 2628 2637 2643 9 2631 2628 2637 2646 9 2628 2625 2655 2658 3 2628 2637 2646 2649 9 2628 2637 2646 2652 9 2625 2628 2637 2640 9 2625 2628 2637 2643 9 2625 2655 2646 2649 9 2625 2655 2646 2652 9 2724 2721 2727 2730 1 2724 2721 -2727 2730 2 2721 2727 2733 2736 3 2721 2727 2733 2739 3 2712 2709 2715 2718 12 2706 2703 2709 2712 12 2706 2703 2709 2715 12 2703 2709 2715 2718 12 2700 2697 2703 2706 12 2700 2697 2703 2709 12 2697 2703 2709 2712 12 2694 2691 2688 2715 12 2694 2691 2697 2700 12 2694 2691 2697 2703 12 2691 2688 2715 2718 12 2691 2697 2703 2706 12 2688 2691 2697 2700 12 2688 2715 2709 2712 12 2685 2679 2673 2721 9 2685 2679 2688 2691 3 2685 2679 2688 2715 3 2682 2679 2673 2721 9 2682 2679 2688 2691 3 2682 2679 2688 2715 3 2679 2688 2691 2694 12 2679 2688 2715 2718 12 2676 2673 2679 2682 9 2676 2673 2679 2685 9 2676 2673 2679 2688 9 2676 2673 2721 2724 3 2676 2673 2721 2727 3 2673 2721 2727 2730 2 2670 2667 2673 2676 3 2670 2667 2673 2679 3 2670 2667 2673 2721 3 2667 2673 2679 2682 9 2667 2673 2679 2685 9 2745 2742 2748 2751 1 2745 2742 -2748 2751 2 2742 2748 2754 2757 3 2739 2733 2742 2745 3 2739 2733 2742 2748 3 2736 2733 2742 2745 3 2736 2733 2742 2748 3 2733 2742 2748 2751 2 2730 2727 2733 2736 3 2730 2727 2733 2739 3 2730 2727 2733 2742 3 2775 2772 2778 2781 1 2775 2772 -2778 2781 2 2772 2778 2784 2787 3 2769 2760 2754 2772 9 2766 2760 2754 2772 9 2763 2760 2754 2772 9 2757 2754 2760 2763 9 2757 2754 2760 2766 9 2757 2754 2760 2769 9 2757 2754 2772 2775 3 2757 2754 2772 2778 3 2754 2772 2778 2781 2 2751 2748 2754 2757 3 2751 2748 2754 2760 3 2751 2748 2754 2772 3 2748 2754 2760 2763 9 2748 2754 2760 2766 9 2748 2754 2760 2769 9 2817 2814 2820 2823 1 2817 2814 -2820 2823 2 2814 2820 2826 2829 3 2805 2796 2790 2808 9 2802 2796 2790 2808 9 2799 2796 2790 2808 9 2796 2790 2808 2811 20 2793 2790 2784 2814 9 2793 2790 2796 2799 9 2793 2790 2796 2802 9 2793 2790 2796 2805 9 2793 2790 2808 2811 20 2787 2784 2790 2793 9 2787 2784 2790 2796 9 2787 2784 2790 2808 9 2787 2784 2814 2817 3 2787 2784 2814 2820 3 2784 2790 2796 2799 9 2784 2790 2796 2802 9 2784 2790 2796 2805 9 2784 2790 2808 2811 20 2784 2814 2820 2823 2 2781 2778 2784 2787 3 2781 2778 2784 2790 3 2781 2778 2784 2814 3 2778 2784 2790 2793 9 2874 2871 2877 2880 1 2874 2871 -2877 2880 2 2871 2877 2883 2886 3 2856 2847 2841 2859 9 2853 2847 2841 2859 9 2850 2847 2841 2859 9 2847 2841 2859 2862 9 2847 2841 2859 2865 9 2847 2841 2859 2868 9 2844 2841 2847 2850 9 2844 2841 2847 2853 9 2844 2841 2847 2856 9 2844 2841 2859 2862 9 2844 2841 2859 2865 9 2844 2841 2859 2868 9 2838 2832 2826 2871 9 2838 2832 2841 2844 9 2838 2832 2841 2847 9 2838 2832 2841 2859 9 2835 2832 2826 2871 9 2835 2832 2841 2844 9 2835 2832 2841 2847 9 2835 2832 2841 2859 9 2832 2841 2847 2850 9 2832 2841 2847 2853 9 2832 2841 2847 2856 9 2832 2841 2859 2862 9 2832 2841 2859 2865 9 2832 2841 2859 2868 9 2829 2826 2832 2835 9 2829 2826 2832 2838 9 2829 2826 2832 2841 9 2829 2826 2871 2874 3 2829 2826 2871 2877 3 2826 2832 2841 2844 9 2826 2871 2877 2880 2 2823 2820 2826 2829 3 2823 2820 2826 2832 3 2823 2820 2826 2871 3 2820 2826 2832 2835 9 2820 2826 2832 2838 9 2922 2919 2925 2928 1 2922 2919 -2925 2928 2 2919 2925 2931 2934 3 2904 2895 2889 2907 9 2901 2895 2889 2907 9 2898 2895 2889 2907 9 2895 2889 2907 2910 9 2895 2889 2907 2913 9 2895 2889 2907 2916 9 2892 2889 2883 2919 9 2892 2889 2895 2898 9 2892 2889 2895 2901 9 2892 2889 2895 2904 9 2892 2889 2907 2910 9 2892 2889 2907 2913 9 2892 2889 2907 2916 9 2886 2883 2889 2892 9 2886 2883 2889 2895 9 2886 2883 2889 2907 9 2886 2883 2919 2922 3 2886 2883 2919 2925 3 2883 2889 2895 2898 9 2883 2889 2895 2901 9 2883 2889 2895 2904 9 2883 2889 2907 2910 9 2883 2889 2907 2913 9 2883 2889 2907 2916 9 2883 2919 2925 2928 2 2880 2877 2883 2886 3 2880 2877 2883 2889 3 2880 2877 2883 2919 3 2877 2883 2889 2892 9 2970 2967 2973 2976 1 2970 2967 -2973 2976 2 2967 2973 2979 2982 3 2952 2943 2937 2955 9 2949 2943 2937 2955 9 2946 2943 2937 2955 9 2943 2937 2955 2958 9 2943 2937 2955 2961 9 2943 2937 2955 2964 9 2940 2937 2931 2967 9 2940 2937 2943 2946 9 2940 2937 2943 2949 9 2940 2937 2943 2952 9 2940 2937 2955 2958 9 2940 2937 2955 2961 9 2940 2937 2955 2964 9 2934 2931 2937 2940 9 2934 2931 2937 2943 9 2934 2931 2937 2955 9 2934 2931 2967 2970 3 2934 2931 2967 2973 3 2931 2937 2943 2946 9 2931 2937 2943 2949 9 2931 2937 2943 2952 9 2931 2937 2955 2958 9 2931 2937 2955 2961 9 2931 2937 2955 2964 9 2931 2967 2973 2976 2 2928 2925 2931 2934 3 2928 2925 2931 2937 3 2928 2925 2931 2967 3 2925 2931 2937 2940 9 3042 3039 3045 3048 1 3042 3039 -3045 3048 2 3039 3045 3051 3054 3 3039 3045 3051 3057 3 3027 3021 3018 3030 21 3024 3021 3018 3030 21 3021 3018 3030 3033 21 3021 3018 3030 3036 21 3015 3012 3018 3021 21 3015 3012 3018 3030 21 3012 3018 3021 3024 21 3012 3018 3021 3027 21 3012 3018 3030 3033 21 3012 3018 3030 3036 21 3009 3003 3012 3015 22 3009 3003 3012 3018 22 3006 3003 3012 3015 22 3006 3003 3012 3018 22 3000 2994 3003 3006 9 3000 2994 3003 3009 9 3000 2994 3003 3012 9 2997 2994 3003 3006 9 2997 2994 3003 3009 9 2997 2994 3003 3012 9 2994 3003 3012 3015 22 2991 2985 2979 3039 9 2991 2985 2994 2997 9 2991 2985 2994 3000 9 2991 2985 2994 3003 9 2988 2985 2979 3039 9 2988 2985 2994 2997 9 2988 2985 2994 3000 9 2988 2985 2994 3003 9 2985 2994 3003 3006 9 2985 2994 3003 3009 9 2982 2979 2985 2988 9 2982 2979 2985 2991 9 2982 2979 2985 2994 9 2982 2979 3039 3042 3 2982 2979 3039 3045 3 2979 2985 2994 2997 9 2979 2985 2994 3000 9 2979 3039 3045 3048 2 2976 2973 2979 2982 3 2976 2973 2979 2985 3 2976 2973 2979 3039 3 2973 2979 2985 2988 9 2973 2979 2985 2991 9 3063 3060 3066 3069 1 3063 3060 -3066 3069 2 3060 3066 3072 3075 3 3057 3051 3060 3063 3 3057 3051 3060 3066 3 3054 3051 3060 3063 3 3054 3051 3060 3066 3 3051 3060 3066 3069 2 3048 3045 3051 3054 3 3048 3045 3051 3057 3 3048 3045 3051 3060 3 3105 3102 3108 3111 1 3105 3102 -3108 3111 2 3102 3108 3114 3117 3 3093 3084 3078 3096 9 3090 3084 3078 3096 9 3087 3084 3078 3096 9 3084 3078 3096 3099 20 3081 3078 3072 3102 9 3081 3078 3084 3087 9 3081 3078 3084 3090 9 3081 3078 3084 3093 9 3081 3078 3096 3099 20 3075 3072 3078 3081 9 3075 3072 3078 3084 9 3075 3072 3078 3096 9 3075 3072 3102 3105 3 3075 3072 3102 3108 3 3072 3078 3084 3087 9 3072 3078 3084 3090 9 3072 3078 3084 3093 9 3072 3078 3096 3099 20 3072 3102 3108 3111 2 3069 3066 3072 3075 3 3069 3066 3072 3078 3 3069 3066 3072 3102 3 3066 3072 3078 3081 9 3177 3174 3180 3183 1 3177 3174 -3180 3183 2 3174 3180 3186 3189 3 3162 3159 3165 3168 12 3162 3159 3165 3171 12 3156 3153 3159 3162 12 3156 3153 3159 3165 12 3153 3159 3165 3168 12 3150 3147 3144 3171 12 3150 3147 3153 3156 12 3150 3147 3153 3159 12 3147 3153 3159 3162 12 3144 3147 3153 3156 12 3144 3171 3165 3168 14 3141 3138 3144 3147 15 3141 3138 3144 3171 15 3138 3144 3147 3150 12 3135 3132 3129 3171 16 3135 3132 3138 3141 17 3135 3132 3138 3144 17 3129 3132 3138 3141 17 3129 3171 3165 3168 14 3126 3120 3114 3174 9 3126 3120 3129 3132 3 3126 3120 3129 3171 3 3123 3120 3114 3174 9 3123 3120 3129 3132 3 3123 3120 3129 3171 3 3120 3129 3132 3135 16 3117 3114 3120 3123 9 3117 3114 3120 3126 9 3117 3114 3120 3129 9 3117 3114 3174 3177 3 3117 3114 3174 3180 3 3114 3174 3180 3183 2 3111 3108 3114 3117 3 3111 3108 3114 3120 3 3111 3108 3114 3174 3 3108 3114 3120 3123 9 3108 3114 3120 3126 9 3234 3231 3237 3240 1 3234 3231 -3237 3240 2 3231 3237 3243 3246 3 3216 3207 3201 3219 9 3213 3207 3201 3219 9 3210 3207 3201 3219 9 3207 3201 3219 3222 9 3207 3201 3219 3225 9 3207 3201 3219 3228 9 3204 3201 3207 3210 9 3204 3201 3207 3213 9 3204 3201 3207 3216 9 3204 3201 3219 3222 9 3204 3201 3219 3225 9 3204 3201 3219 3228 9 3198 3192 3186 3231 9 3198 3192 3201 3204 9 3198 3192 3201 3207 9 3198 3192 3201 3219 9 3195 3192 3186 3231 9 3195 3192 3201 3204 9 3195 3192 3201 3207 9 3195 3192 3201 3219 9 3192 3201 3207 3210 9 3192 3201 3207 3213 9 3192 3201 3207 3216 9 3192 3201 3219 3222 9 3192 3201 3219 3225 9 3192 3201 3219 3228 9 3189 3186 3192 3195 9 3189 3186 3192 3198 9 3189 3186 3192 3201 9 3189 3186 3231 3234 3 3189 3186 3231 3237 3 3186 3192 3201 3204 9 3186 3231 3237 3240 2 3183 3180 3186 3189 3 3183 3180 3186 3192 3 3183 3180 3186 3231 3 3180 3186 3192 3195 9 3180 3186 3192 3198 9 3306 3303 3309 3312 1 3306 3303 -3309 3312 2 3303 3309 3315 3318 3 3303 3309 3315 3321 3 3291 3288 3294 3297 12 3291 3288 3294 3300 12 3285 3282 3288 3291 12 3285 3282 3288 3294 12 3282 3288 3294 3297 12 3279 3276 3273 3300 12 3279 3276 3282 3285 12 3279 3276 3282 3288 12 3276 3282 3288 3291 12 3273 3276 3282 3285 12 3273 3300 3294 3297 14 3270 3267 3273 3276 15 3270 3267 3273 3300 15 3267 3273 3276 3279 12 3264 3261 3258 3300 16 3264 3261 3267 3270 17 3264 3261 3267 3273 17 3258 3261 3267 3270 17 3258 3300 3294 3297 14 3255 3249 3243 3303 9 3255 3249 3258 3261 3 3255 3249 3258 3300 3 3252 3249 3243 3303 9 3252 3249 3258 3261 3 3252 3249 3258 3300 3 3249 3258 3261 3264 16 3246 3243 3249 3252 9 3246 3243 3249 3255 9 3246 3243 3249 3258 9 3246 3243 3303 3306 3 3246 3243 3303 3309 3 3243 3303 3309 3312 2 3240 3237 3243 3246 3 3240 3237 3243 3249 3 3240 3237 3243 3303 3 3237 3243 3249 3252 9 3237 3243 3249 3255 9 3327 3324 3330 3333 1 3327 3324 -3330 3333 2 3324 3330 3336 3339 3 3321 3315 3324 3327 3 3321 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3387 3 3381 3375 3384 3411 3 3378 3375 3369 3417 9 3378 3375 3384 3387 3 3378 3375 3384 3411 3 3375 3384 3387 3390 12 3375 3384 3411 3414 12 3372 3369 3375 3378 9 3372 3369 3375 3381 9 3372 3369 3375 3384 9 3372 3369 3417 3420 3 3372 3369 3417 3423 3 3369 3417 3423 3426 2 3366 3363 3369 3372 3 3366 3363 3369 3375 3 3366 3363 3369 3417 3 3363 3369 3375 3378 9 3363 3369 3375 3381 9 3477 3474 3480 3483 1 3477 3474 -3480 3483 2 3474 3480 3486 3489 3 3459 3450 3444 3462 9 3456 3450 3444 3462 9 3453 3450 3444 3462 9 3450 3444 3462 3465 9 3450 3444 3462 3468 9 3450 3444 3462 3471 9 3447 3444 3450 3453 9 3447 3444 3450 3456 9 3447 3444 3450 3459 9 3447 3444 3462 3465 9 3447 3444 3462 3468 9 3447 3444 3462 3471 9 3441 3435 3429 3474 9 3441 3435 3444 3447 9 3441 3435 3444 3450 9 3441 3435 3444 3462 9 3438 3435 3429 3474 9 3438 3435 3444 3447 9 3438 3435 3444 3450 9 3438 3435 3444 3462 9 3435 3444 3450 3453 9 3435 3444 3450 3456 9 3435 3444 3450 3459 9 3435 3444 3462 3465 9 3435 3444 3462 3468 9 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3 4092 4089 4107 4113 3 4089 4107 4113 4116 2 4086 4083 4089 4092 3 4086 4083 4089 4095 3 4086 4083 4089 4107 3 4083 4089 4095 4098 9 4083 4089 4095 4101 9 4083 4089 4095 4104 9 4143 4140 4146 4149 1 4143 4140 -4146 4149 2 4140 4146 4152 4155 3 4131 4125 4119 4140 9 4131 4125 4134 4137 20 4128 4125 4119 4140 9 4128 4125 4134 4137 20 4122 4119 4125 4128 9 4122 4119 4125 4131 9 4122 4119 4125 4134 9 4122 4119 4140 4143 3 4122 4119 4140 4146 3 4119 4125 4134 4137 20 4119 4140 4146 4149 2 4116 4113 4119 4122 3 4116 4113 4119 4125 3 4116 4113 4119 4140 3 4113 4119 4125 4128 9 4113 4119 4125 4131 9 4200 4197 4203 4206 1 4200 4197 -4203 4206 2 4197 4203 4209 4212 3 4182 4176 4185 4188 9 4182 4176 4185 4191 9 4182 4176 4185 4194 9 4179 4176 4185 4188 9 4179 4176 4185 4191 9 4179 4176 4185 4194 9 4173 4164 4158 4176 9 4170 4164 4158 4176 9 4167 4164 4158 4176 9 4164 4158 4176 4179 9 4164 4158 4176 4182 9 4161 4158 4152 4197 9 4161 4158 4164 4167 9 4161 4158 4164 4170 9 4161 4158 4164 4173 9 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4666 4667 4668 4667 4668 4669 4670 4671 4672 4673 4674 4668 4669 4672 4669 4670 4671 4672 4673 4674 4670 4671 4672 4673 4674 4671 4672 4672 4673 4674 4674 0 4676 4677 4678 4679 4680 4681 4694 4677 4678 4679 4678 4679 4680 4681 4682 4683 4684 4694 4695 4696 4679 4680 4681 4694 4680 4681 4682 4683 4684 4685 4686 4690 4694 4695 4696 4697 4698 4681 4682 4683 4684 4694 4695 4696 4682 4683 4684 4685 4686 4687 4688 4689 4690 4691 4692 4693 4694 4695 4696 4683 4684 4685 4686 4690 4694 4684 4685 4686 4690 4694 4685 4686 4687 4688 4689 4690 4691 4692 4693 4694 4686 4687 4688 4689 4690 4691 4692 4693 4687 4688 4689 4690 4691 4692 4693 4688 4689 4690 4689 4690 4690 4691 4692 4693 4692 4693 4693 0 4695 4696 4697 4698 4699 4700 4713 4696 4697 4698 4697 4698 4699 4700 4701 4702 4703 4713 4714 4715 4698 4699 4700 4713 4699 4700 4701 4702 4703 4704 4705 4709 4713 4714 4715 4716 4717 4700 4701 4702 4703 4713 4714 4715 4701 4702 4703 4704 4705 4706 4707 4708 4709 4710 4711 4712 4713 4714 4715 4702 4703 4704 4705 4709 4713 4703 4704 4705 4709 4713 4704 4705 4706 4707 4708 4709 4710 4711 4712 4713 4705 4706 4707 4708 4709 4710 4711 4712 4706 4707 4708 4709 4710 4711 4712 4707 4708 4709 4708 4709 4709 4710 4711 4712 4711 4712 4712 0 4714 4715 4716 4717 4718 4719 4723 4715 4716 4717 4716 4717 4718 4719 4720 4721 4722 4723 4724 4725 4717 4718 4719 4723 4718 4719 4720 4721 4722 4723 4724 4725 4726 4727 4719 4720 4721 4722 4723 4724 4725 4720 4721 4722 4723 4724 4725 4721 4722 4723 4722 4723 4723 4724 4725 4726 4727 4728 4729 4743 4725 4726 4727 4726 4727 4728 4729 4730 4731 4732 4743 4744 4745 4727 4728 4729 4743 4728 4729 4730 4731 4732 4733 4741 4743 4744 4745 4729 4730 4731 4732 4743 4744 4745 4730 4731 4732 4733 4734 4735 4739 4741 4742 4743 4744 4745 4731 4732 4733 4741 4743 4732 4733 4741 4743 4733 4734 4735 4736 4737 4739 4740 4741 4742 4743 4734 4735 4736 4737 4738 4739 4741 4742 4735 4736 4737 4741 4736 4737 4738 4739 4740 4741 4737 4738 4739 4738 4739 4740 4741 4742 4739 4740 4741 4740 4741 4742 4741 4742 4742 0 4744 4745 4745 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 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 HC C O2 O2 C O N H CT H1 CT HC HC HC C O N H CT H1 H1 C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H CT H1 CT 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 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 H1 H1 S CT H1 H1 H1 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 HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC 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 HC C O N H CT H1 H1 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 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 CT HC HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT HC HC HC 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 H1 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 O N H H C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC 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 H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT H1 CT HC HC HC OH HO 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 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 CT HC HC HC CT 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 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 H CT H1 CT HC HC HC C O N H CT H1 CT H1 H1 SH HS C O N H CT H1 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 CT HC HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 H1 C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CT H1 H1 C O N H CT H1 CT HC HC HC C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 H1 C O N H CT H1 CT H1 CT HC HC HC OH HO 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 C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB C O N H CT H1 H1 C O N H CT H1 CT H1 H1 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 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 CT HC 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 CT HC HC HC OH HO 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 H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC 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 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 HC C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC 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 CT HC HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC CA CA HA CA HA C OH HO 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 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 H1 CT HC HC HC OH HO C O N H CT H1 CT H1 H1 OH HO C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT HC HC 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 CA CA HA CA HA C OH HO 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 H1 H1 OH HO C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC 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