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5 2 1 2 1 1 10 3 14 11 6 5 8 5 4 7 4 3 6 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 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 15 6 5 10 8 7 3 2 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 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 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 12 7 8 5 4 3 1 1 7 3 10 4 12 7 12 5 4 10 8 4 7 3 6 4 1 3 2 1 1 7 3 10 4 12 7 12 5 4 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 4 3 2 1 1 5 7 3 2 5 7 3 2 5 7 3 2 7 10 5 4 12 6 11 15 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 7 5 4 1 3 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 56 67 79 92 106 121 137 154 172 191 2 3 5 8 12 17 23 30 38 47 57 68 80 93 107 122 138 155 173 192 4 5 6 9 13 18 24 31 39 48 58 69 81 94 108 123 139 156 174 193 7 8 9 10 14 19 25 32 40 49 59 70 82 95 109 124 140 157 175 194 11 12 13 14 15 20 26 33 41 50 60 71 83 96 110 125 141 158 176 195 16 17 18 19 20 21 27 34 42 51 61 72 84 97 111 126 142 159 177 196 22 23 24 25 26 27 28 35 43 52 62 73 85 98 112 127 143 160 178 197 29 30 31 32 33 34 35 36 44 53 63 74 86 99 113 128 144 161 179 198 37 38 39 40 41 42 43 44 45 54 64 75 87 100 114 129 145 162 180 199 46 47 48 49 50 51 52 53 54 55 65 76 88 101 115 130 146 163 181 200 56 57 58 59 60 61 62 63 64 65 66 77 89 102 116 131 147 164 182 201 67 68 69 70 71 72 73 74 75 76 77 78 90 103 117 132 148 165 183 202 79 80 81 82 83 84 85 86 87 88 89 90 91 104 118 133 149 166 184 203 92 93 94 95 96 97 98 99 100 101 102 103 104 105 119 134 150 167 185 204 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 135 151 168 186 205 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 152 169 187 206 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 170 188 207 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 189 208 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 209 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 %FLAG RESIDUE_LABEL %FORMAT(20a4) ACE TRP GLU ILE PRO ARG GLU SER LEU ARG LEU GLU VAL LYS LEU GLY GLN GLY CYS PHE GLY GLU VAL TRP MET GLY THR TRP ASN GLY THR THR ARG VAL ALA ILE LYS THR LEU LYS PRO GLY THR MET SER PRO GLU ALA PHE LEU GLN GLU ALA GLN VAL MET LYS LYS LEU ARG HID GLU LYS LEU VAL GLN LEU TYR ALA VAL VAL SER GLU GLU PRO ILE TYR ILE VAL THR GLU TYR MET SER LYS GLY SER LEU LEU ASP PHE LEU LYS GLY GLU THR GLY LYS TYR LEU ARG LEU PRO GLN LEU VAL ASP MET ALA ALA GLN ILE ALA SER GLY MET ALA TYR VAL GLU ARG MET ASN TYR VAL HID ARG ASP LEU ARG ALA ALA ASN ILE LEU VAL GLY GLU ASN LEU VAL CYS LYS VAL ALA ASP PHE GLY LEU ALA ARG LEU ILE GLU ASP ASN GLU Y2P THR ALA ARG GLN GLY ALA LYS PHE PRO ILE LYS TRP THR ALA PRO GLU ALA ALA LEU TYR GLY ARG PHE THR ILE LYS SER ASP VAL TRP SER PHE GLY ILE LEU LEU THR GLU LEU THR THR LYS GLY ARG VAL PRO TYR PRO GLY MET VAL ASN ARG GLU VAL LEU ASP GLN VAL GLU ARG GLY TYR ARG MET PRO CYS PRO PRO GLU CYS PRO GLU SER LEU HID ASP LEU MET CYS GLN CYS TRP ARG LYS GLU PRO GLU GLU ARG PRO THR PHE GLU TYR LEU GLN ALA PHE LEU GLU ASP TYR PHE THR NHE ATP Cl- Cl- Cl- Cl- Cl- Cl- Cl- Cl- Cl- Cl- Cl- Cl- Cl- Cl- Cl- Cl- Cl- Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Mg+ Mg+ %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 7 31 46 65 79 103 118 129 148 172 191 206 222 244 263 270 287 294 305 325 332 347 363 387 404 411 425 449 463 470 484 498 522 538 548 567 589 603 622 644 658 665 679 696 707 721 736 746 766 785 802 817 827 844 860 877 899 921 940 964 981 996 1018 1037 1053 1070 1089 1110 1120 1136 1152 1163 1178 1193 1207 1226 1247 1266 1282 1296 1311 1332 1349 1360 1382 1389 1400 1419 1438 1450 1470 1489 1511 1518 1533 1547 1554 1576 1597 1616 1640 1659 1673 1690 1709 1725 1737 1754 1764 1774 1791 1810 1820 1831 1838 1855 1865 1886 1902 1917 1941 1958 1972 1993 2009 2026 2050 2062 2081 2105 2115 2125 2139 2158 2177 2193 2200 2215 2229 2248 2264 2275 2297 2313 2323 2335 2355 2362 2381 2391 2415 2434 2453 2468 2480 2494 2509 2533 2547 2557 2581 2598 2605 2615 2637 2657 2671 2690 2712 2736 2750 2760 2774 2789 2799 2809 2828 2849 2856 2880 2900 2914 2933 2955 2966 2978 2994 3018 3029 3049 3056 3075 3094 3113 3127 3142 3161 3175 3189 3211 3218 3242 3258 3272 3293 3307 3314 3331 3347 3361 3385 3400 3416 3435 3447 3464 3480 3495 3519 3526 3547 3571 3588 3602 3613 3627 3641 3656 3667 3681 3696 3707 3726 3743 3755 3774 3791 3802 3819 3830 3854 3878 3900 3915 3929 3944 3959 3983 3997 4011 4031 4046 4067 4086 4103 4113 4133 4152 4167 4179 4200 4220 4234 4237 4280 4281 4282 4283 4284 4285 4286 4287 4288 4289 4290 4291 4292 4293 4294 4295 4296 4297 4298 4299 4300 4301 4302 4303 4304 4305 4306 4307 4308 4309 4310 4311 4312 4313 4314 4315 4316 4317 4318 4319 4320 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.70000000E+02 4.90000000E+02 3.40000000E+02 3.17000000E+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 3.10000000E+02 4.34000000E+02 3.37000000E+02 6.56000000E+02 3.40000000E+02 3.10000000E+02 4.34000000E+02 4.81000000E+02 3.37000000E+02 5.53000000E+02 3.20000000E+02 3.40000000E+02 3.10000000E+02 4.34000000E+02 3.40000000E+02 3.67000000E+02 2.74000000E+02 2.37000000E+02 3.17000000E+02 2.27000000E+02 5.70000000E+02 4.90000000E+02 3.17000000E+02 3.67000000E+02 4.10000000E+02 3.67000000E+02 4.88000000E+02 4.77000000E+02 4.22000000E+02 5.12000000E+02 3.17000000E+02 4.50000000E+02 4.69000000E+02 6.56000000E+02 3.17000000E+02 5.25000000E+02 5.25000000E+02 4.50000000E+02 4.61000000E+02 3.67000000E+02 5.02000000E+02 4.83000000E+02 5.20000000E+02 4.14000000E+02 3.67000000E+02 5.29000000E+02 4.40000000E+02 4.36000000E+02 3.40000000E+02 3.37000000E+02 3.20000000E+02 5.25000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.22900000E+00 1.33500000E+00 1.09000000E+00 1.52200000E+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 1.52600000E+00 1.01000000E+00 1.44900000E+00 1.25000000E+00 1.09000000E+00 1.52600000E+00 1.01000000E+00 1.34000000E+00 1.46300000E+00 9.60000000E-01 1.41000000E+00 1.09000000E+00 1.52600000E+00 1.01000000E+00 1.09000000E+00 1.47100000E+00 1.33600000E+00 1.81000000E+00 1.51000000E+00 1.81000000E+00 1.22900000E+00 1.33500000E+00 1.52200000E+00 1.08000000E+00 1.39400000E+00 1.08000000E+00 1.33500000E+00 1.34300000E+00 1.38500000E+00 1.37500000E+00 1.50400000E+00 1.36400000E+00 1.40900000E+00 1.25000000E+00 1.52200000E+00 1.48000000E+00 1.61000000E+00 1.32300000E+00 1.35400000E+00 1.08000000E+00 1.32400000E+00 1.33900000E+00 1.37000000E+00 1.39100000E+00 1.08000000E+00 1.30400000E+00 1.37100000E+00 1.37400000E+00 1.09000000E+00 1.47500000E+00 1.41000000E+00 1.48000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 8.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 6.30000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 6.30000000E+01 8.00000000E+01 7.00000000E+01 4.00000000E+01 3.50000000E+01 4.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 3.50000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 5.00000000E+01 5.50000000E+01 5.00000000E+01 4.00000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 3.50000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 3.50000000E+01 5.00000000E+01 4.30000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 6.30000000E+01 5.00000000E+01 6.20000000E+01 5.00000000E+01 8.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 7.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01 6.30000000E+01 8.00000000E+01 5.00000000E+01 7.00000000E+01 6.30000000E+01 1.40000000E+02 1.00000000E+02 7.00000000E+01 1.00000000E+02 5.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 6.00000000E+01 1.00000000E+02 4.50000000E+01 1.26850000E+01 1.00000000E+02 1.40000000E+02 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14501057E+00 2.09439600E+00 2.12755727E+00 1.91113635E+00 1.91113635E+00 2.10137732E+00 2.03505478E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.14151991E+00 2.09439600E+00 2.09439600E+00 2.02807346E+00 2.14850123E+00 2.31779824E+00 1.82212452E+00 2.09439600E+00 1.85703112E+00 2.09439600E+00 1.94778828E+00 2.09439600E+00 1.89717371E+00 1.89891904E+00 2.35445017E+00 1.91113635E+00 1.93906163E+00 2.18166250E+00 2.24449438E+00 1.91113635E+00 1.91113635E+00 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 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.05948940E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 2.06647072E+00 2.15024656E+00 1.94080696E+00 1.91113635E+00 1.89368305E+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 1.94080696E+00 2.09439600E+00 1.91113635E+00 1.67551680E+00 1.89542838E+00 1.91113635E+00 2.09439600E+00 1.98967620E+00 1.91113635E+00 1.72613137E+00 2.00189351E+00 2.14501057E+00 2.09439600E+00 1.91113635E+00 2.10137732E+00 2.03505478E+00 1.93906163E+00 2.09439600E+00 2.09439600E+00 2.04203610E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 2.09439600E+00 2.09439600E+00 1.97396823E+00 2.09439600E+00 1.97222290E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.19911580E+00 1.91113635E+00 2.04203610E+00 1.93906163E+00 2.09265067E+00 1.88897066E+00 2.09439600E+00 2.10312265E+00 2.01498349E+00 1.93731630E+00 2.25322103E+00 2.08217869E+00 2.04727209E+00 2.06996138E+00 2.15548255E+00 2.04727209E+00 2.22878641E+00 2.31081692E+00 1.92684432E+00 2.14762857E+00 1.83957782E+00 1.81165254E+00 1.91113635E+00 2.14762857E+00 1.98793087E+00 2.20260646E+00 1.85354046E+00 1.91113635E+00 1.91113635E+00 2.24798504E+00 2.19562514E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.10312265E+00 1.79070858E+00 2.61799500E+00 1.88897066E+00 2.09265067E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E+00 2.50000000E+00 0.00000000E+00 2.43000000E+00 1.63000000E+00 1.30000000E-01 3.20000000E-01 0.00000000E+00 1.10000000E-01 5.20000000E-01 4.10000000E-01 8.00000000E-01 8.00000000E-02 3.62500000E+00 3.00000000E+00 3.50000000E+00 1.52500000E+00 6.52500000E+00 1.50000000E+00 1.67500000E+00 1.55555556E-01 4.10000000E-01 3.10000000E-01 7.00000000E-01 2.50000000E-01 6.40000000E-01 1.21000000E+00 7.50000000E-01 1.30000000E-01 1.50000000E-01 1.60000000E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.95100000E-01 8.45900000E-01 2.40000000E+00 0.00000000E+00 1.66666667E-01 2.50000000E-01 5.71400000E-01 3.58300000E-01 1.34800000E-01 2.50000000E-01 3.33333333E-01 5.70700000E-01 5.95700000E-01 1.18500000E-01 4.17200000E-01 1.04200000E-01 1.00721000E-01 1.04630000E+00 1.81000000E-01 3.54000000E-02 1.00300000E-01 1.29800000E-01 1.06053000E-01 5.00000000E+00 1.40000000E+00 2.32500000E+00 5.15000000E+00 2.30000000E+00 4.43200000E-01 1.37600000E-01 1.32528900E-02 2.63520000E+00 1.19030000E+00 6.80000000E-03 4.22700000E-01 2.31700000E-01 2.12737650E-01 2.70000000E+00 1.17500000E+00 1.44000000E-01 6.80000000E+00 4.80000000E+00 5.45000000E+00 4.15000000E+00 1.70000000E+00 1.00000000E+01 1.65000000E+00 2.55000000E+00 1.00000000E-01 3.83000000E-01 2.50000000E+00 3.83333333E-01 6.50000000E-01 -4.06000000E-01 5.89500000E-01 3.50000000E-02 -1.56000000E+00 -3.54500000E-01 8.97000000E-01 -8.50000000E-02 1.05000000E+01 1.10000000E+00 1.00000000E+00 1.00000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+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 3.00000000E+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 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 1.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 5.00000000E+00 6.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 5.00000000E+00 6.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 4.00000000E+00 6.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 5.00000000E+00 6.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+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 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 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+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 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 0.00000000E+00 0.00000000E+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 0.00000000E+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 0.00000000E+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 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) 7.51607703E+03 9.71708117E+04 1.04308023E+06 8.61541883E+04 9.24822270E+05 8.19971662E+05 5.44261042E+04 6.47841731E+05 5.74393458E+05 3.79876399E+05 8.96776989E+04 9.95480466E+05 8.82619071E+05 6.06829342E+05 9.44293233E+05 1.07193646E+02 2.56678134E+03 2.27577561E+03 1.02595236E+03 2.12601181E+03 1.39982777E-01 4.98586848E+03 6.78771368E+04 6.01816484E+04 3.69471530E+04 6.20665997E+04 5.94667300E+01 3.25969625E+03 5.34045360E+03 7.18621074E+04 6.37148278E+04 3.93690817E+04 6.58473870E+04 6.63368273E+01 3.50301067E+03 3.76169105E+03 6.55825601E+03 8.59947003E+04 7.62451550E+04 4.77908183E+04 7.91627154E+04 8.90987508E+01 4.33325458E+03 4.64559155E+03 5.71629601E+03 6.82786631E+04 7.91544157E+05 7.01803794E+05 4.71003287E+05 7.44975864E+05 1.40467023E+03 4.66922514E+04 4.96707306E+04 6.00750218E+04 5.81803229E+05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.41077189E+03 2.27401052E+04 2.01619733E+04 1.12780457E+04 2.01791425E+04 9.14716912E+00 8.79040886E+02 9.55000044E+02 1.21014911E+03 1.45985502E+04 0.00000000E+00 2.01823541E+02 2.02461849E+05 2.09861767E+06 1.86068943E+06 1.32911052E+06 2.01562190E+06 5.97860700E+03 1.42791446E+05 1.50848032E+05 1.79647996E+05 1.61587928E+06 0.00000000E+00 4.93469320E+04 4.19430400E+06 4.33325458E+03 5.98885646E+04 5.30987710E+04 3.23283631E+04 5.46147253E+04 4.90239937E+01 2.82099197E+03 3.03448006E+03 3.76169105E+03 4.09427581E+04 0.00000000E+00 7.50063100E+02 1.26338489E+05 2.43828624E+03 5.33379252E+04 6.28541240E+05 5.57281136E+05 3.70622491E+05 5.89818288E+05 1.03954408E+03 3.63097246E+04 3.86654993E+04 4.68711055E+04 4.58874091E+05 0.00000000E+00 1.11851919E+04 1.28707992E+06 3.17965283E+04 3.61397723E+05 2.54238516E+05 2.54188684E+06 2.25370349E+06 1.64263766E+06 2.45746558E+06 8.41065839E+03 1.81087383E+05 1.90880272E+05 2.26202022E+05 1.98683736E+06 0.00000000E+00 6.46047669E+04 5.04534981E+06 1.60682053E+05 1.58759528E+06 6.02589390E+06 3.25969625E+03 4.68930885E+04 4.15766412E+04 2.47595516E+04 4.24594555E+04 3.20009193E+01 2.09814978E+03 2.26273716E+03 2.82099197E+03 3.15360051E+04 0.00000000E+00 5.37190941E+02 9.96589437E+04 1.80748014E+03 2.44050579E+04 1.27716552E+05 1.32801250E+03 3.96588227E+05 3.47876374E+06 3.08436311E+06 2.41912766E+06 3.44482863E+06 1.95780471E+04 2.92681455E+05 3.06060157E+05 3.56308844E+05 2.87212414E+06 0.00000000E+00 1.16959488E+05 6.73324011E+06 2.62385547E+05 2.32161208E+06 7.83405378E+06 2.14300449E+05 9.24719470E+06 1.09119307E+04 1.49995867E+05 1.32990267E+05 8.12116828E+04 1.36919347E+05 1.25820601E+02 7.11465296E+03 7.65043029E+03 9.47658423E+03 1.02772745E+05 0.00000000E+00 1.90132449E+03 3.16107989E+05 6.15221292E+03 7.98522793E+04 4.01624254E+05 4.56604314E+03 6.53416059E+05 1.55205818E+04 2.33395417E+03 4.70836952E+04 4.17456381E+04 2.06546724E+04 4.01708688E+04 6.30529245E+00 1.36241726E+03 1.50226084E+03 1.96688618E+03 2.76004141E+04 0.00000000E+00 2.50319437E+02 1.06393116E+05 1.14030959E+03 2.07349156E+04 1.45149084E+05 7.75436519E+02 3.03747290E+05 2.91069054E+03 2.25261100E+02 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 2.17257828E+01 1.26919150E+02 6.75612247E+02 1.12529845E+02 5.99015525E+02 5.31102864E+02 1.11805549E+02 6.26720080E+02 5.55666448E+02 5.64885984E+02 1.36131731E+02 7.36907417E+02 6.53361429E+02 6.77220874E+02 8.01323529E+02 2.59456373E+00 2.06278363E+01 1.82891803E+01 1.53505284E+01 2.09604198E+01 9.37598976E-02 1.76949863E+01 1.06076943E+02 9.40505980E+01 9.21192136E+01 1.13252061E+02 1.93248820E+00 1.43076527E+01 1.81057616E+01 1.07908863E+02 9.56748258E+01 9.40124296E+01 1.15327881E+02 2.01792524E+00 1.46638650E+01 1.50233639E+01 2.00642027E+01 1.18043746E+02 1.04660679E+02 1.03580945E+02 1.26451907E+02 2.33864085E+00 1.63092814E+01 1.66953734E+01 1.85196588E+01 1.25287818E+02 6.93079947E+02 6.14502845E+02 6.29300710E+02 7.50714425E+02 1.79702257E+01 1.03606917E+02 1.05648788E+02 1.16187983E+02 6.99746810E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.41257003E+00 6.13981767E+01 5.44372326E+01 5.08951803E+01 6.45756063E+01 7.57919667E-01 7.42992380E+00 7.65648470E+00 8.61880722E+00 5.79323581E+01 0.00000000E+00 3.56012899E+00 2.25248294E+02 1.17824605E+03 1.04466382E+03 1.10369829E+03 1.28923404E+03 3.87070358E+01 1.89165096E+02 1.92224012E+02 2.09772716E+02 1.21753341E+03 0.00000000E+00 1.11203892E+02 2.04800000E+03 1.63092814E+01 9.85097219E+01 8.73413012E+01 8.51921330E+01 1.05031585E+02 1.73473071E+00 1.31591746E+01 1.34932874E+01 1.50233639E+01 9.59185913E+01 0.00000000E+00 6.78541827E+00 1.75916126E+02 1.20953369E+01 1.04986921E+02 5.85549272E+02 5.19163331E+02 5.29252520E+02 6.33305958E+02 1.46567808E+01 8.66220817E+01 8.83744760E+01 9.73010751E+01 5.89183300E+02 0.00000000E+00 4.80771660E+01 1.03022002E+03 8.01410250E+01 4.95732238E+02 2.38716853E+02 1.22636552E+03 1.08732781E+03 1.16041466E+03 1.34630496E+03 4.34187588E+01 2.01468199E+02 2.04498832E+02 2.22617115E+02 1.27682121E+03 0.00000000E+00 1.20335756E+02 2.12431120E+03 1.87626421E+02 1.08210555E+03 2.19561270E+03 1.43076527E+01 8.81685417E+01 7.81725398E+01 7.54103785E+01 9.36708259E+01 1.41762397E+00 1.14788417E+01 1.17854122E+01 1.31591746E+01 8.51470647E+01 0.00000000E+00 5.80823477E+00 1.58033097E+02 1.05333009E+01 7.10161395E+01 1.69194406E+02 9.13231543E+00 1.93646595E+02 9.31819600E+02 8.26175679E+02 9.14638042E+02 1.03528777E+03 4.30253727E+01 1.66355651E+02 1.68186548E+02 1.81468462E+02 9.97075582E+02 0.00000000E+00 1.05161721E+02 1.59390376E+03 1.55724811E+02 8.49908360E+02 1.62598231E+03 1.42348042E+02 1.14737423E+03 4.02144725E+01 2.42242668E+02 2.14778698E+02 2.09807371E+02 2.58405233E+02 4.31824675E+00 3.24719551E+01 3.32906603E+01 3.70514656E+01 2.36133213E+02 0.00000000E+00 1.67864823E+01 4.32373832E+02 2.98534933E+01 1.97338832E+02 4.60918488E+02 2.60136673E+01 3.81844565E+02 7.36779156E+01 3.32636904E+01 2.42738663E+02 2.15218460E+02 1.89240172E+02 2.50332477E+02 1.72892791E+00 2.54143693E+01 2.63842555E+01 3.01899076E+01 2.18861105E+02 0.00000000E+00 1.08936033E+01 4.48632902E+02 2.29870668E+01 1.79850944E+02 4.95580265E+02 1.91733232E+01 4.65629630E+02 5.70655544E+01 2.83930348E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 3 6 3 3 9 3 0 3 3 75 78 5 69 72 5 63 66 5 57 60 5 48 51 10 42 45 12 30 33 3 30 36 3 24 27 17 18 21 19 111 114 3 111 117 3 102 105 3 102 108 3 96 99 17 90 93 19 174 177 3 174 180 3 174 183 3 165 168 3 165 171 3 153 156 22 153 159 22 153 162 22 147 150 3 141 144 17 135 138 19 222 225 17 213 216 3 213 219 3 204 207 3 204 210 3 195 198 17 195 201 17 291 294 24 291 297 24 282 285 24 282 288 24 273 276 24 264 267 17 264 270 17 255 258 3 255 261 3 246 249 3 246 252 3 240 243 17 234 237 19 327 330 3 327 333 3 318 321 3 318 324 3 312 315 17 306 309 19 372 375 27 363 366 17 363 369 17 357 360 17 351 354 19 423 426 3 423 429 3 423 432 3 411 414 3 411 417 3 411 420 3 405 408 29 396 399 3 396 402 3 390 393 17 384 387 19 498 501 24 498 504 24 489 492 24 489 495 24 480 483 24 471 474 17 471 477 17 462 465 3 462 468 3 453 456 3 453 459 3 447 450 17 441 444 19 552 555 3 552 558 3 552 561 3 540 543 3 540 546 3 540 549 3 534 537 29 525 528 3 525 531 3 519 522 17 513 516 19 591 594 3 591 597 3 582 585 3 582 588 3 576 579 17 570 573 19 645 648 3 645 651 3 645 654 3 633 636 3 633 639 3 633 642 3 627 630 3 621 624 17 615 618 19 711 714 31 711 717 31 711 720 31 702 705 32 702 708 32 693 696 3 693 699 3 684 687 3 684 690 3 675 678 3 675 681 3 669 672 17 663 666 19 768 771 3 768 774 3 768 777 3 756 759 3 756 762 3 756 765 3 750 753 29 741 744 3 741 747 3 735 738 17 729 732 19 792 795 17 792 798 17 786 789 19 843 846 19 843 849 19 828 831 3 828 834 3 819 822 3 819 825 3 813 816 17 807 810 19 864 867 17 864 870 17 858 861 19 900 903 34 891 894 17 891 897 17 885 888 17 879 882 19 960 963 5 954 957 5 948 951 5 942 945 5 936 939 5 924 927 3 924 930 3 918 921 17 912 915 19 978 981 17 978 984 17 972 975 19 1014 1017 3 1014 1020 3 1005 1008 3 1005 1011 3 999 1002 17 993 996 19 1068 1071 3 1068 1074 3 1068 1077 3 1056 1059 3 1056 1062 3 1056 1065 3 1050 1053 3 1044 1047 17 1038 1041 19 1143 1146 5 1137 1140 5 1131 1134 5 1125 1128 5 1116 1119 10 1110 1113 12 1098 1101 3 1098 1104 3 1092 1095 17 1086 1089 19 1191 1194 17 1191 1197 17 1191 1200 17 1179 1182 17 1179 1185 17 1170 1173 3 1170 1176 3 1164 1167 17 1158 1161 19 1215 1218 17 1215 1221 17 1209 1212 19 1260 1263 27 1248 1251 3 1248 1254 3 1248 1257 3 1242 1245 17 1236 1239 17 1230 1233 19 1329 1332 5 1323 1326 5 1317 1320 5 1311 1314 5 1302 1305 10 1296 1299 12 1284 1287 3 1284 1290 3 1278 1281 17 1272 1275 19 1371 1374 19 1371 1377 19 1356 1359 3 1356 1362 3 1350 1353 17 1344 1347 19 1392 1395 17 1392 1398 17 1386 1389 19 1437 1440 27 1425 1428 3 1425 1431 3 1425 1434 3 1419 1422 17 1413 1416 17 1407 1410 19 1479 1482 27 1467 1470 3 1467 1473 3 1467 1476 3 1461 1464 17 1455 1458 17 1449 1452 19 1548 1551 24 1548 1554 24 1539 1542 24 1539 1545 24 1530 1533 24 1521 1524 17 1521 1527 17 1512 1515 3 1512 1518 3 1503 1506 3 1503 1509 3 1497 1500 17 1491 1494 19 1593 1596 3 1593 1599 3 1593 1602 3 1581 1584 3 1581 1587 3 1581 1590 3 1575 1578 3 1569 1572 17 1563 1566 19 1623 1626 3 1623 1629 3 1623 1632 3 1617 1620 17 1611 1614 19 1680 1683 3 1680 1686 3 1680 1689 3 1671 1674 3 1671 1677 3 1659 1662 22 1659 1665 22 1659 1668 22 1653 1656 3 1647 1650 17 1641 1644 19 1746 1749 31 1746 1752 31 1746 1755 31 1737 1740 32 1737 1743 32 1728 1731 3 1728 1734 3 1719 1722 3 1719 1725 3 1710 1713 3 1710 1716 3 1704 1707 17 1698 1701 19 1794 1797 27 1782 1785 3 1782 1788 3 1782 1791 3 1776 1779 17 1770 1773 17 1764 1767 19 1845 1848 3 1845 1851 3 1845 1854 3 1833 1836 3 1833 1839 3 1833 1842 3 1827 1830 29 1818 1821 3 1818 1824 3 1812 1815 17 1806 1809 19 1911 1914 31 1911 1917 31 1911 1920 31 1902 1905 32 1902 1908 32 1893 1896 3 1893 1899 3 1884 1887 3 1884 1890 3 1875 1878 3 1875 1881 3 1869 1872 17 1863 1866 19 1959 1962 17 1950 1953 3 1950 1956 3 1941 1944 3 1941 1947 3 1932 1935 17 1932 1938 17 1977 1980 17 1977 1983 17 1971 1974 19 2022 2025 27 2010 2013 3 2010 2016 3 2010 2019 3 2004 2007 17 1998 2001 17 1992 1995 19 2067 2070 17 2067 2073 17 2067 2076 17 2055 2058 17 2055 2061 17 2046 2049 3 2046 2052 3 2040 2043 17 2034 2037 19 2106 2109 27 2097 2100 17 2097 2103 17 2091 2094 17 2085 2088 19 2148 2151 17 2139 2142 3 2139 2145 3 2130 2133 3 2130 2136 3 2121 2124 17 2121 2127 17 2181 2184 3 2181 2187 3 2172 2175 3 2172 2178 3 2166 2169 17 2160 2163 19 2217 2220 3 2217 2223 3 2217 2226 3 2211 2214 17 2205 2208 19 2283 2286 5 2277 2280 5 2271 2274 5 2265 2268 5 2259 2262 5 2247 2250 3 2247 2253 3 2241 2244 17 2235 2238 19 2334 2337 3 2334 2340 3 2334 2343 3 2322 2325 3 2322 2328 3 2322 2331 3 2316 2319 29 2307 2310 3 2307 2313 3 2301 2304 17 2295 2298 19 2388 2391 19 2388 2394 19 2373 2376 3 2373 2379 3 2364 2367 3 2364 2370 3 2358 2361 17 2352 2355 19 2424 2427 3 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3 11709 11712 3 11709 11715 3 11703 11706 17 11697 11700 19 11772 11775 17 11763 11766 3 11763 11769 3 11754 11757 3 11754 11760 3 11745 11748 17 11745 11751 17 11805 11808 3 11805 11811 3 11796 11799 3 11796 11802 3 11790 11793 17 11784 11787 19 11850 11853 3 11850 11856 3 11841 11844 3 11841 11847 3 11835 11838 17 11829 11832 19 11931 11934 24 11931 11937 24 11922 11925 24 11922 11928 24 11913 11916 24 11904 11907 17 11904 11910 17 11895 11898 3 11895 11901 3 11886 11889 3 11886 11892 3 11880 11883 17 11874 11877 19 11976 11979 17 11967 11970 3 11967 11973 3 11958 11961 3 11958 11964 3 11949 11952 17 11949 11955 17 12018 12021 27 12006 12009 3 12006 12012 3 12006 12015 3 12000 12003 17 11994 11997 17 11988 11991 19 12078 12081 5 12072 12075 5 12066 12069 5 12060 12063 5 12054 12057 5 12042 12045 3 12042 12048 3 12036 12039 17 12030 12033 19 12111 12114 3 12111 12117 3 12102 12105 3 12102 12108 3 12096 12099 17 12090 12093 19 12186 12189 5 12180 12183 5 12174 12177 27 12165 12168 5 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5 12633 12636 5 12627 12630 5 12621 12624 5 12609 12612 3 12609 12615 3 12603 12606 17 12597 12600 19 12687 12690 27 12675 12678 3 12675 12681 3 12675 12684 3 12669 12672 17 12663 12666 17 12657 12660 19 12699 12702 19 12699 12705 19 12831 12834 27 12825 12828 17 12819 12822 27 12813 12816 17 12801 12804 57 12789 12792 24 12789 12795 24 12774 12777 62 12765 12768 66 12756 12759 17 12747 12750 17 12747 12753 17 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 12 15 1 12 18 2 3 12 4 84 87 1 84 90 2 75 81 6 69 75 7 63 69 7 57 63 7 54 57 8 54 81 9 48 54 11 42 48 13 39 42 14 39 81 15 30 39 16 24 30 18 24 84 4 18 24 20 129 132 1 129 135 2 120 123 21 120 126 21 111 120 4 102 111 18 96 102 18 96 129 4 90 96 20 186 189 1 186 192 2 165 174 18 147 153 23 147 165 18 141 147 18 141 186 4 135 141 20 228 231 1 228 234 2 222 228 4 213 222 18 204 213 18 195 204 18 192 195 20 192 222 20 300 303 1 300 306 2 279 282 25 279 291 25 273 279 25 264 273 26 255 264 18 246 255 18 240 246 18 240 300 4 234 240 20 345 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4 7062 7068 20 7134 7137 1 7134 7140 2 7104 7110 30 7104 7122 30 7095 7104 30 7089 7095 18 7089 7134 4 7083 7089 20 7164 7167 1 7164 7170 2 7146 7152 18 7146 7164 4 7140 7146 20 7236 7239 1 7236 7242 2 7215 7218 25 7215 7227 25 7209 7215 25 7200 7209 26 7191 7200 18 7182 7191 18 7176 7182 18 7176 7236 4 7170 7176 20 7293 7296 1 7293 7299 2 7263 7269 30 7263 7281 30 7254 7263 30 7248 7254 18 7248 7293 4 7242 7248 20 7350 7353 1 7350 7356 2 7329 7338 18 7311 7317 23 7311 7329 18 7305 7311 18 7305 7350 4 7299 7305 20 7395 7398 1 7395 7401 2 7386 7389 21 7386 7392 21 7377 7386 4 7368 7377 18 7362 7368 18 7362 7395 4 7356 7362 20 7431 7434 1 7431 7437 2 7422 7425 51 7422 7428 51 7413 7422 52 7407 7413 18 7407 7431 4 7401 7407 20 7473 7476 1 7473 7479 2 7458 7461 38 7458 7464 39 7449 7458 40 7443 7449 18 7443 7473 4 7437 7443 20 7518 7521 1 7518 7524 2 7509 7512 21 7509 7515 21 7500 7509 4 7491 7500 18 7485 7491 18 7485 7518 4 7479 7485 20 7590 7593 1 7590 7596 2 7578 7584 53 7578 7587 53 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30 8430 8436 18 8430 8475 4 8424 8430 20 8538 8541 1 8538 8544 2 8526 8532 7 8517 8520 49 8517 8526 50 8511 8517 50 8505 8511 7 8502 8505 7 8502 8532 7 8493 8502 36 8487 8493 18 8487 8538 4 8481 8487 20 8559 8562 1 8559 8565 2 8550 8559 4 8544 8550 20 8631 8634 1 8631 8637 2 8610 8613 25 8610 8622 25 8604 8610 25 8595 8604 26 8586 8595 18 8577 8586 18 8571 8577 18 8571 8631 4 8565 8571 20 8691 8694 1 8691 8697 2 8679 8685 7 8673 8679 7 8667 8673 7 8661 8667 7 8658 8661 7 8658 8685 7 8649 8658 36 8643 8649 18 8643 8691 4 8637 8643 20 8733 8736 1 8733 8739 2 8709 8715 18 8709 8727 28 8703 8709 18 8703 8733 4 8697 8703 20 8790 8793 1 8790 8796 2 8769 8778 18 8751 8757 23 8751 8769 18 8745 8751 18 8745 8790 4 8739 8745 20 8856 8859 1 8856 8862 2 8835 8844 33 8826 8835 18 8817 8826 18 8808 8817 18 8802 8808 18 8802 8856 4 8796 8802 20 8889 8892 1 8889 8895 2 8874 8883 28 8868 8874 18 8868 8889 4 8862 8868 20 8925 8928 1 8925 8931 2 8916 8919 51 8916 8922 51 8907 8916 52 8901 8907 18 8901 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9411 21 9408 9414 21 9399 9408 4 9390 9399 18 9384 9390 18 9384 9417 4 9378 9384 20 9474 9477 1 9474 9480 2 9444 9450 30 9444 9462 30 9435 9444 30 9429 9435 18 9429 9474 4 9423 9429 20 9516 9519 1 9516 9522 2 9492 9498 18 9492 9510 28 9486 9492 18 9486 9516 4 9480 9486 20 9558 9561 1 9558 9564 2 9534 9540 18 9534 9552 28 9528 9534 18 9528 9558 4 9522 9528 20 9624 9627 1 9624 9630 2 9603 9612 33 9594 9603 18 9585 9594 18 9576 9585 18 9570 9576 18 9570 9624 4 9564 9570 20 9645 9648 1 9645 9651 2 9636 9645 4 9630 9636 20 9717 9720 1 9717 9723 2 9696 9699 25 9696 9708 25 9690 9696 25 9681 9690 26 9672 9681 18 9663 9672 18 9657 9663 18 9657 9717 4 9651 9657 20 9765 9768 1 9765 9771 2 9735 9741 18 9735 9753 18 9729 9735 18 9729 9765 4 9723 9729 20 9807 9810 1 9807 9813 2 9801 9807 4 9792 9801 18 9783 9792 18 9774 9783 18 9771 9774 20 9771 9801 20 9870 9873 1 9870 9876 2 9858 9864 7 9849 9852 49 9849 9858 50 9843 9849 50 9837 9843 7 9834 9837 7 9834 9864 7 9825 9834 36 9819 9825 18 9819 9870 4 9813 9819 20 9912 9915 1 9912 9918 2 9906 9912 4 9897 9906 18 9888 9897 18 9879 9888 18 9876 9879 20 9876 9906 20 9933 9936 1 9933 9939 2 9924 9933 4 9918 9924 20 9984 9987 1 9984 9990 2 9969 9972 37 9960 9969 37 9951 9960 18 9945 9951 18 9945 9984 4 9939 9945 20 10032 10035 1 10032 10038 2 10002 10008 18 10002 10020 18 9996 10002 18 9996 10032 4 9990 9996 20 10074 10077 1 10074 10080 2 10059 10062 38 10059 10065 39 10050 10059 40 10044 10050 18 10044 10074 4 10038 10044 20 10146 10149 1 10146 10152 2 10125 10128 25 10125 10137 25 10119 10125 25 10110 10119 26 10101 10110 18 10092 10101 18 10086 10092 18 10086 10146 4 10080 10086 20 10191 10194 1 10191 10197 2 10182 10185 21 10182 10188 21 10173 10182 4 10164 10173 18 10158 10164 18 10158 10191 4 10152 10158 20 10239 10242 1 10239 10245 2 10209 10215 18 10209 10227 18 10203 10209 18 10203 10239 4 10197 10203 20 10296 10299 1 10296 10302 2 10266 10272 30 10266 10284 30 10257 10266 30 10251 10257 18 10251 10296 4 10245 10251 20 10332 10335 1 10332 10338 2 10323 10326 51 10323 10329 51 10314 10323 52 10308 10314 18 10308 10332 4 10302 10308 20 10383 10386 1 10383 10389 2 10368 10371 1 10368 10374 2 10359 10368 4 10350 10359 18 10344 10350 18 10344 10383 4 10338 10344 20 10431 10434 1 10431 10437 2 10401 10407 18 10401 10419 18 10395 10401 18 10395 10431 4 10389 10395 20 10476 10479 1 10476 10482 2 10467 10470 21 10467 10473 21 10458 10467 4 10449 10458 18 10443 10449 18 10443 10476 4 10437 10443 20 10548 10551 1 10548 10554 2 10527 10530 25 10527 10539 25 10521 10527 25 10512 10521 26 10503 10512 18 10494 10503 18 10488 10494 18 10488 10548 4 10482 10488 20 10569 10572 1 10569 10575 2 10560 10569 4 10554 10560 20 10632 10635 1 10632 10638 2 10620 10626 7 10611 10614 49 10611 10620 50 10605 10611 50 10599 10605 7 10596 10599 7 10596 10626 7 10587 10596 36 10581 10587 18 10581 10632 4 10575 10581 20 10704 10707 1 10704 10710 2 10683 10686 25 10683 10695 25 10677 10683 25 10668 10677 26 10659 10668 18 10650 10659 18 10644 10650 18 10644 10704 4 10638 10644 20 10755 10758 1 10755 10761 2 10740 10743 37 10731 10740 37 10722 10731 18 10716 10722 18 10716 10755 4 10710 10716 20 10797 10800 1 10797 10803 2 10791 10797 4 10782 10791 18 10773 10782 18 10764 10773 18 10761 10764 20 10761 10791 20 10830 10833 1 10830 10836 2 10815 10824 35 10809 10815 18 10809 10830 4 10803 10809 20 10872 10875 1 10872 10878 2 10866 10872 4 10857 10866 18 10848 10857 18 10839 10848 18 10836 10839 20 10836 10866 20 10914 10917 1 10914 10920 2 10908 10914 4 10899 10908 18 10890 10899 18 10881 10890 18 10878 10881 20 10878 10908 20 10959 10962 1 10959 10965 2 10950 10953 21 10950 10956 21 10941 10950 4 10932 10941 18 10926 10932 18 10926 10959 4 10920 10926 20 10992 10995 1 10992 10998 2 10977 10986 35 10971 10977 18 10971 10992 4 10965 10971 20 11034 11037 1 11034 11040 2 11028 11034 4 11019 11028 18 11010 11019 18 11001 11010 18 10998 11001 20 10998 11028 20 11079 11082 1 11079 11085 2 11070 11073 21 11070 11076 21 11061 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11481 11484 1 11481 11487 2 11466 11475 35 11460 11466 18 11460 11481 4 11454 11460 20 11553 11556 1 11553 11559 2 11544 11550 6 11538 11544 7 11532 11538 7 11526 11532 7 11523 11526 8 11523 11550 9 11517 11523 11 11511 11517 13 11508 11511 14 11508 11550 15 11499 11508 16 11493 11499 18 11493 11553 4 11487 11493 20 11625 11628 1 11625 11631 2 11604 11607 25 11604 11616 25 11598 11604 25 11589 11598 26 11580 11589 18 11571 11580 18 11565 11571 18 11565 11625 4 11559 11565 20 11691 11694 1 11691 11697 2 11670 11679 33 11661 11670 18 11652 11661 18 11643 11652 18 11637 11643 18 11637 11691 4 11631 11637 20 11736 11739 1 11736 11742 2 11727 11730 21 11727 11733 21 11718 11727 4 11709 11718 18 11703 11709 18 11703 11736 4 11697 11703 20 11778 11781 1 11778 11784 2 11772 11778 4 11763 11772 18 11754 11763 18 11745 11754 18 11742 11745 20 11742 11772 20 11823 11826 1 11823 11829 2 11814 11817 21 11814 11820 21 11805 11814 4 11796 11805 18 11790 11796 18 11790 11823 4 11784 11790 20 11868 11871 1 11868 11874 2 11859 11862 21 11859 11865 21 11850 11859 4 11841 11850 18 11835 11841 18 11835 11868 4 11829 11835 20 11940 11943 1 11940 11946 2 11919 11922 25 11919 11931 25 11913 11919 25 11904 11913 26 11895 11904 18 11886 11895 18 11880 11886 18 11880 11940 4 11874 11880 20 11982 11985 1 11982 11988 2 11976 11982 4 11967 11976 18 11958 11967 18 11949 11958 18 11946 11949 20 11946 11976 20 12024 12027 1 12024 12030 2 12000 12006 18 12000 12018 28 11994 12000 18 11994 12024 4 11988 11994 20 12084 12087 1 12084 12090 2 12072 12078 7 12066 12072 7 12060 12066 7 12054 12060 7 12051 12054 7 12051 12078 7 12042 12051 36 12036 12042 18 12036 12084 4 12030 12036 20 12129 12132 1 12129 12135 2 12120 12123 21 12120 12126 21 12111 12120 4 12102 12111 18 12096 12102 18 12096 12129 4 12090 12096 20 12192 12195 1 12192 12198 2 12180 12186 7 12171 12174 49 12171 12180 50 12165 12171 50 12159 12165 7 12156 12159 7 12156 12186 7 12147 12156 36 12141 12147 18 12141 12192 4 12135 12141 20 12249 12252 1 12249 12255 2 12219 12225 30 12219 12237 30 12210 12219 30 12204 12210 18 12204 12249 4 12198 12204 20 12300 12303 1 12300 12306 2 12285 12288 1 12285 12291 2 12276 12285 4 12267 12276 18 12261 12267 18 12261 12300 4 12255 12261 20 12330 12333 1 12330 12336 2 12312 12318 18 12312 12330 4 12306 12312 20 12390 12393 1 12390 12396 2 12378 12384 7 12372 12378 7 12366 12372 7 12360 12366 7 12357 12360 7 12357 12384 7 12348 12357 36 12342 12348 18 12342 12390 4 12336 12342 20 12447 12450 1 12447 12453 2 12417 12423 30 12417 12435 30 12408 12417 30 12402 12408 18 12402 12447 4 12396 12402 20 12492 12495 1 12492 12498 2 12483 12486 21 12483 12489 21 12474 12483 4 12465 12474 18 12459 12465 18 12459 12492 4 12453 12459 20 12528 12531 1 12528 12534 2 12519 12522 51 12519 12525 51 12510 12519 52 12504 12510 18 12504 12528 4 12498 12504 20 12591 12594 1 12591 12597 2 12579 12585 7 12570 12573 49 12570 12579 50 12564 12570 50 12558 12564 7 12555 12558 7 12555 12585 7 12546 12555 36 12540 12546 18 12540 12591 4 12534 12540 20 12651 12654 1 12651 12657 2 12639 12645 7 12633 12639 7 12627 12633 7 12621 12627 7 12618 12621 7 12618 12645 7 12609 12618 36 12603 12609 18 12603 12651 4 12597 12603 20 12693 12696 1 12693 12699 2 12669 12675 18 12669 12687 28 12663 12669 18 12663 12693 4 12657 12663 20 12825 12831 28 12813 12819 28 12813 12825 18 12807 12810 56 12801 12807 58 12798 12801 58 12786 12789 25 12786 12798 59 12783 12786 6 12783 12810 60 12780 12783 61 12774 12780 63 12771 12774 64 12771 12810 65 12765 12771 67 12765 12825 18 12762 12765 68 12756 12762 68 12756 12813 18 12747 12756 18 12744 12747 68 12735 12738 53 12735 12741 53 12735 12744 54 12732 12735 54 12723 12726 53 12723 12729 53 12723 12732 54 12720 12723 54 12711 12714 69 12711 12717 69 12711 12720 54 12708 12711 69 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 12 18 21 2 9 3 12 4 6 3 9 5 6 3 12 4 0 3 6 5 0 3 9 5 0 3 12 4 84 90 93 2 78 75 81 8 72 69 75 9 69 75 78 9 66 63 69 9 63 69 72 9 60 57 63 9 57 63 66 9 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12711 12720 143 12714 12711 12717 144 12714 12711 12720 143 12711 12720 12723 142 12708 12711 12714 144 12708 12711 12717 144 12708 12711 12720 143 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 15 12 18 21 1 15 12 -18 21 2 12 18 24 27 3 9 3 12 15 12 9 3 -12 15 3 9 3 -12 15 13 9 3 12 18 3 6 3 12 15 12 6 3 -12 15 3 6 3 -12 15 13 6 3 12 18 3 3 12 18 21 2 0 3 12 15 12 0 3 -12 15 3 0 3 -12 15 13 0 3 12 18 3 87 84 90 93 1 87 84 -90 93 2 84 90 96 99 3 72 69 75 78 14 72 69 75 81 14 66 63 69 72 14 66 63 69 75 14 63 69 75 78 14 60 57 54 81 14 60 57 63 66 14 60 57 63 69 14 57 63 69 72 14 54 57 63 66 14 54 81 75 78 16 51 48 54 57 17 51 48 54 81 17 48 54 57 60 14 45 42 39 81 18 45 42 48 51 19 45 42 48 54 19 39 42 48 51 19 39 81 75 78 16 36 30 24 84 21 36 30 39 42 3 36 30 39 81 3 33 30 24 84 21 33 30 39 42 3 33 30 39 81 3 30 39 42 45 18 27 24 30 33 21 27 24 30 36 21 27 24 30 39 21 27 24 84 87 12 27 24 -84 87 3 27 24 -84 87 13 27 24 84 90 3 24 84 90 93 2 21 18 24 27 3 21 18 24 30 3 21 18 24 84 3 18 24 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3 10920 10926 10932 10935 21 10920 10926 10932 10938 21 10992 10998 11001 11004 3 10992 10998 11001 11007 3 10992 10998 11028 11031 3 10983 10977 10971 10992 21 10983 10977 10986 10989 44 10980 10977 10971 10992 21 10980 10977 10986 10989 44 10974 10971 10977 10980 21 10974 10971 10977 10983 21 10974 10971 10977 10986 21 10974 10971 10992 10995 12 10974 10971 -10992 10995 3 10974 10971 -10992 10995 13 10974 10971 10992 10998 3 10971 10977 10986 10989 44 10968 10965 10971 10974 3 10968 10965 10971 10977 3 10968 10965 10971 10992 3 10965 10971 10977 10980 21 10965 10971 10977 10983 21 11037 11034 11040 11043 1 11037 11034 -11040 11043 2 11034 11040 11046 11049 3 11031 11028 11034 11037 12 11031 11028 -11034 11037 3 11031 11028 -11034 11037 13 11031 11028 11034 11040 3 11028 11034 11040 11043 2 11025 11019 11028 11031 21 11025 11019 11028 11034 21 11022 11019 11028 11031 21 11022 11019 11028 11034 21 11016 11010 11019 11022 30 11016 11010 11019 11025 30 11016 11010 11019 11028 31 11013 11010 11019 11022 30 11013 11010 11019 11025 30 11013 11010 11019 11028 31 11010 11019 11028 11031 21 11007 11001 10998 11028 3 11007 11001 11010 11013 21 11007 11001 11010 11016 21 11007 11001 11010 11019 21 11004 11001 10998 11028 3 11004 11001 11010 11013 21 11004 11001 11010 11016 21 11004 11001 11010 11019 21 11001 10998 11028 11031 3 11001 11010 11019 11022 31 11001 11010 11019 11025 31 10998 11001 11010 11013 21 10998 11001 11010 11016 21 10998 11028 11019 11022 21 10998 11028 11019 11025 21 11082 11079 11085 11088 1 11082 11079 -11085 11088 2 11079 11085 11091 11094 3 11067 11061 11070 11073 3 11067 11061 11070 11076 3 11064 11061 11070 11073 3 11064 11061 11070 11076 3 11058 11052 11046 11079 21 11058 11052 11061 11064 30 11058 11052 11061 11067 30 11058 11052 11061 11070 21 11055 11052 11046 11079 21 11055 11052 11061 11064 30 11055 11052 11061 11067 30 11055 11052 11061 11070 21 11049 11046 11052 11055 21 11049 11046 11052 11058 21 11049 11046 11052 11061 21 11049 11046 11079 11082 12 11049 11046 -11079 11082 3 11049 11046 -11079 11082 13 11049 11046 11079 11085 3 11046 11052 11061 11064 31 11046 11052 11061 11067 31 11046 11079 11085 11088 2 11043 11040 11046 11049 3 11043 11040 11046 11052 3 11043 11040 11046 11079 3 11040 11046 11052 11055 21 11040 11046 11052 11058 21 11115 11112 11118 11121 1 11115 11112 -11118 11121 2 11112 11118 11124 11127 3 11103 11097 11091 11112 21 11103 11097 11106 11109 39 11100 11097 11091 11112 21 11100 11097 11106 11109 39 11094 11091 11097 11100 21 11094 11091 11097 11103 21 11094 11091 11097 11106 40 11094 11091 -11097 11106 38 11094 11091 11112 11115 12 11094 11091 -11112 11115 3 11094 11091 -11112 11115 13 11094 11091 11112 11118 3 11091 11097 11106 11109 40 11091 11097 -11106 11109 31 11091 11112 11118 11121 2 11088 11085 11091 11094 3 11088 11085 11091 11097 3 11088 11085 11091 11112 3 11085 11091 11097 11100 21 11085 11091 11097 11103 21 11172 11169 11175 11178 1 11172 11169 -11175 11178 2 11169 11175 11181 11184 3 11154 11145 11139 11157 31 11151 11145 11139 11157 31 11148 11145 11139 11157 31 11145 11139 11157 11160 31 11145 11139 11157 11163 31 11145 11139 11157 11166 31 11142 11139 11145 11148 30 11142 11139 11145 11151 30 11142 11139 11145 11154 30 11142 11139 11157 11160 30 11142 11139 11157 11163 30 11142 11139 11157 11166 30 11136 11130 11124 11169 21 11136 11130 11139 11142 30 11136 11130 11139 11145 31 11136 11130 11139 11157 31 11133 11130 11124 11169 21 11133 11130 11139 11142 30 11133 11130 11139 11145 31 11133 11130 11139 11157 31 11130 11139 11145 11148 31 11130 11139 11145 11151 31 11130 11139 11145 11154 31 11130 11139 11157 11160 31 11130 11139 11157 11163 31 11130 11139 11157 11166 31 11127 11124 11130 11133 21 11127 11124 11130 11136 21 11127 11124 11130 11139 21 11127 11124 11169 11172 12 11127 11124 -11169 11172 3 11127 11124 -11169 11172 13 11127 11124 11169 11175 3 11124 11130 11139 11142 31 11124 11169 11175 11178 2 11121 11118 11124 11127 3 11121 11118 11124 11130 3 11121 11118 11124 11169 3 11118 11124 11130 11133 21 11118 11124 11130 11136 21 11223 11220 11226 11229 1 11223 11220 -11226 11229 2 11220 11226 11232 11235 3 11208 11205 11211 11214 58 11205 11211 11214 11217 37 11202 11199 11196 11214 59 11202 11199 11205 11208 60 11202 11199 11205 11211 60 11199 11196 11214 11217 61 11196 11199 11205 11208 60 11193 11187 11181 11220 21 11193 11187 11196 11199 3 11193 11187 11196 11214 3 11190 11187 11181 11220 21 11190 11187 11196 11199 3 11190 11187 11196 11214 3 11187 11196 11199 11202 59 11187 11196 11214 11217 61 11184 11181 11187 11190 21 11184 11181 11187 11193 21 11184 11181 11187 11196 21 11184 11181 11220 11223 12 11184 11181 -11220 11223 3 11184 11181 -11220 11223 13 11184 11181 11220 11226 3 11181 11220 11226 11229 2 11178 11175 11181 11184 3 11178 11175 11181 11187 3 11178 11175 11181 11220 3 11175 11181 11187 11190 21 11175 11181 11187 11193 21 11259 11256 11262 11265 1 11259 11256 -11262 11265 2 11256 11262 11268 11271 3 11244 11238 11232 11256 21 11244 11238 11247 11250 3 11244 11238 11247 11253 3 11241 11238 11232 11256 21 11241 11238 11247 11250 3 11241 11238 11247 11253 3 11235 11232 11238 11241 21 11235 11232 11238 11244 21 11235 11232 11238 11247 21 11235 11232 11256 11259 12 11235 11232 -11256 11259 3 11235 11232 -11256 11259 13 11235 11232 11256 11262 3 11232 11256 11262 11265 2 11229 11226 11232 11235 3 11229 11226 11232 11238 3 11229 11226 11232 11256 3 11226 11232 11238 11241 21 11226 11232 11238 11244 21 11316 11313 11319 11322 1 11316 11313 -11319 11322 2 11313 11319 11325 11328 3 11298 11289 11283 11301 31 11295 11289 11283 11301 31 11292 11289 11283 11301 31 11289 11283 11301 11304 31 11289 11283 11301 11307 31 11289 11283 11301 11310 31 11286 11283 11289 11292 30 11286 11283 11289 11295 30 11286 11283 11289 11298 30 11286 11283 11301 11304 30 11286 11283 11301 11307 30 11286 11283 11301 11310 30 11280 11274 11268 11313 21 11280 11274 11283 11286 30 11280 11274 11283 11289 31 11280 11274 11283 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21 11334 11331 11340 11343 21 11334 11331 11340 11346 21 11334 11331 11340 11349 21 11328 11325 11331 11334 21 11328 11325 11331 11337 21 11328 11325 11331 11340 21 11328 11325 11364 11367 12 11328 11325 -11364 11367 3 11328 11325 -11364 11367 13 11328 11325 11364 11370 3 11325 11331 11340 11343 21 11325 11331 11340 11346 21 11325 11364 11370 11373 2 11322 11319 11325 11328 3 11322 11319 11325 11331 3 11322 11319 11325 11364 3 11319 11325 11331 11334 21 11319 11325 11331 11337 21 11400 11397 11403 11406 1 11400 11397 -11403 11406 2 11397 11403 11409 11412 3 11388 11382 11376 11397 21 11388 11382 11391 11394 44 11385 11382 11376 11397 21 11385 11382 11391 11394 44 11379 11376 11382 11385 21 11379 11376 11382 11388 21 11379 11376 11382 11391 21 11379 11376 11397 11400 12 11379 11376 -11397 11400 3 11379 11376 -11397 11400 13 11379 11376 11397 11403 3 11376 11382 11391 11394 44 11376 11397 11403 11406 2 11373 11370 11376 11379 3 11373 11370 11376 11382 3 11373 11370 11376 11397 3 11370 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4026 4027 4023 4024 4025 4024 4025 4026 4027 4028 4025 4026 4027 4026 4027 4028 4027 4028 4028 0 4030 4031 4032 4033 4034 4035 4044 4031 4032 4033 4032 4033 4034 4035 4036 4037 4038 4044 4045 4046 4033 4034 4035 4044 4034 4035 4036 4037 4038 4039 4040 4041 4044 4045 4046 4047 4048 4035 4036 4037 4038 4044 4045 4046 4036 4037 4038 4039 4040 4041 4042 4043 4044 4045 4046 4037 4038 4039 4040 4041 4044 4038 4039 4040 4041 4044 4039 4040 4041 4042 4043 4044 4040 4041 4042 4043 4041 4042 4043 4042 4043 4043 0 4045 4046 4047 4048 4049 4050 4065 4046 4047 4048 4047 4048 4049 4050 4051 4052 4053 4065 4066 4067 4048 4049 4050 4065 4049 4050 4051 4052 4053 4054 4063 4065 4066 4067 4068 4069 4050 4051 4052 4053 4065 4066 4067 4051 4052 4053 4054 4055 4056 4061 4063 4064 4065 4066 4067 4052 4053 4054 4063 4065 4053 4054 4063 4065 4054 4055 4056 4057 4058 4061 4062 4063 4064 4065 4055 4056 4057 4058 4059 4061 4063 4064 4056 4057 4058 4063 4057 4058 4059 4060 4061 4062 4063 4058 4059 4061 4059 4060 4061 4062 4063 4064 4060 4061 4062 4063 4061 4062 4063 4064 4063 4064 4064 0 4066 4067 4068 4069 4070 4071 4084 4067 4068 4069 4068 4069 4070 4071 4072 4073 4074 4084 4085 4086 4069 4070 4071 4084 4070 4071 4072 4073 4074 4075 4076 4080 4084 4085 4086 4087 4088 4071 4072 4073 4074 4084 4085 4086 4072 4073 4074 4075 4076 4077 4078 4079 4080 4081 4082 4083 4084 4085 4086 4073 4074 4075 4076 4080 4084 4074 4075 4076 4080 4084 4075 4076 4077 4078 4079 4080 4081 4082 4083 4084 4076 4077 4078 4079 4080 4081 4082 4083 4077 4078 4079 4080 4081 4082 4083 4078 4079 4080 4079 4080 4080 4081 4082 4083 4082 4083 4083 0 4085 4086 4087 4088 4089 4090 4101 4086 4087 4088 4087 4088 4089 4090 4091 4092 4093 4101 4102 4103 4088 4089 4090 4101 4089 4090 4091 4092 4093 4094 4095 4096 4101 4102 4103 4104 4105 4090 4091 4092 4093 4101 4102 4103 4091 4092 4093 4094 4095 4096 4097 4098 4101 4102 4103 4092 4093 4094 4095 4096 4101 4093 4094 4095 4096 4101 4094 4095 4096 4097 4098 4099 4100 4101 4095 4096 4097 4098 4096 4097 4098 4097 4098 4099 4100 4098 4099 4100 4099 4100 4100 0 4102 4103 4104 4105 4106 4107 4111 4103 4104 4105 4104 4105 4106 4107 4108 4109 4110 4111 4112 4113 4105 4106 4107 4111 4106 4107 4108 4109 4110 4111 4112 4113 4114 4115 4107 4108 4109 4110 4111 4112 4113 4108 4109 4110 4111 4112 4113 4109 4110 4111 4110 4111 4111 4112 4113 4114 4115 4116 4117 4131 4113 4114 4115 4114 4115 4116 4117 4118 4119 4120 4131 4132 4133 4115 4116 4117 4131 4116 4117 4118 4119 4120 4121 4129 4131 4132 4133 4134 4135 4117 4118 4119 4120 4131 4132 4133 4118 4119 4120 4121 4122 4123 4127 4129 4130 4131 4132 4133 4119 4120 4121 4129 4131 4120 4121 4129 4131 4121 4122 4123 4124 4125 4127 4128 4129 4130 4131 4122 4123 4124 4125 4126 4127 4129 4130 4123 4124 4125 4129 4124 4125 4126 4127 4128 4129 4125 4126 4127 4126 4127 4128 4129 4130 4127 4128 4129 4128 4129 4130 4129 4130 4130 0 4132 4133 4134 4135 4136 4137 4150 4133 4134 4135 4134 4135 4136 4137 4138 4139 4140 4150 4151 4152 4135 4136 4137 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4179 4180 4181 4171 4172 4173 4174 4177 4178 4179 4172 4173 4174 4175 4176 4177 4178 4179 4173 4174 4175 4176 4177 4174 4175 4176 4177 4175 4176 4177 4176 0 4178 4179 4180 4181 4182 4183 4198 4179 4180 4181 4180 4181 4182 4183 4184 4185 4186 4198 4199 4200 4181 4182 4183 4198 4182 4183 4184 4185 4186 4187 4196 4198 4199 4200 4201 4202 4183 4184 4185 4186 4198 4199 4200 4184 4185 4186 4187 4188 4189 4194 4196 4197 4198 4199 4200 4185 4186 4187 4196 4198 4186 4187 4196 4198 4187 4188 4189 4190 4191 4194 4195 4196 4197 4198 4188 4189 4190 4191 4192 4194 4196 4197 4189 4190 4191 4196 4190 4191 4192 4193 4194 4195 4196 4191 4192 4194 4192 4193 4194 4195 4196 4197 4193 4194 4195 4196 4194 4195 4196 4197 4196 4197 4197 0 4199 4200 4201 4202 4203 4204 4218 4200 4201 4202 4201 4202 4203 4204 4205 4206 4207 4218 4219 4220 4202 4203 4204 4218 4203 4204 4205 4206 4207 4208 4216 4218 4219 4220 4221 4222 4204 4205 4206 4207 4218 4219 4220 4205 4206 4207 4208 4209 4210 4214 4216 4217 4218 4219 4220 4206 4207 4208 4216 4218 4207 4208 4216 4218 4208 4209 4210 4211 4212 4214 4215 4216 4217 4218 4209 4210 4211 4212 4213 4214 4216 4217 4210 4211 4212 4216 4211 4212 4213 4214 4215 4216 4212 4213 4214 4213 4214 4215 4216 4217 4214 4215 4216 4215 4216 4217 4216 4217 4217 0 4219 4220 4221 4222 4223 4224 4232 4220 4221 4222 4221 4222 4223 4224 4225 4226 4230 4232 4233 4234 4222 4223 4224 4232 4223 4224 4225 4226 4227 4228 4229 4230 4231 4232 4233 4234 4235 4236 4224 4225 4226 4230 4232 4233 4234 4225 4226 4227 4228 4229 4230 4231 4232 4233 4234 4226 4227 4228 4229 4230 4231 4232 4227 4228 4229 4230 4231 4232 4228 4229 4230 4229 4230 4230 4231 4232 0 4233 4234 4235 4236 4234 4235 4236 4235 4236 4236 0 4238 4239 4240 4241 4242 4239 4240 4241 4242 4243 4244 4245 4240 4241 4242 4241 4242 4242 4243 4244 4245 4246 4243 4244 4245 4246 4247 4248 4249 4244 4245 4246 4245 4246 4246 4247 4248 4249 4250 4247 4248 4249 4250 4251 4252 4253 4248 4249 4250 4249 4250 4250 4251 4252 4253 4254 4255 4272 4251 4252 4253 4254 4255 4256 4272 4273 4274 4276 4252 4253 4254 4255 4272 4253 4254 4255 4272 4254 4255 4256 4257 4258 4272 4273 4274 4275 4276 4277 4278 4255 4256 4272 4273 4274 4276 4256 4257 4258 4259 4271 4272 4273 4274 4276 4277 4278 4257 4258 4259 4260 4261 4262 4270 4271 4272 4273 4274 4276 4277 4278 4279 4258 4259 4271 4272 4276 4277 4278 4259 4260 4261 4262 4263 4268 4270 4271 4272 4276 4277 4278 4260 4261 4262 4263 4270 4271 4276 4261 4262 4271 4262 4263 4264 4267 4270 4271 4263 4264 4265 4266 4267 4268 4270 4271 4264 4265 4266 4267 4268 4269 4270 4271 4265 4266 4267 4268 4271 4266 4267 4267 4268 4269 4270 4271 4269 4270 4271 4270 4271 4271 4276 4273 4274 4275 4276 4277 4278 4279 4274 4275 4276 4277 4278 4275 4276 4277 4278 4276 4277 4278 4279 4278 4279 4279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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) HC CT 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 HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC C3 HC HC HC CT HC HC CT HC HC HC C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC HC C4 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 CT HC HC C4 HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC C4 HC CT HC HC HC CT HC HC HC C O N H CT H1 H1 C O N H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 H1 C O N H CT H1 CT H1 H1 SH HS 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 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 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 H1 H1 S CT H1 H1 H1 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 C5 O N 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 H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC 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 C3 HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC C4 HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 H1 C O N H CT H1 CT H1 CT HC HC HC OH HO 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 CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CT H1 CT HC HC C4 HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT HC 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 CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC C4 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 CT HC HC CC NA H CR H5 NB CV H4 C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC C4 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 C O N H H C O N H CT H1 CT HC HC C4 HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CT H1 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 H1 H1 OH HO C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT HC C3 HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CT H1 CT HC C3 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 H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CT H1 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 HC CT HC HC CT HP HP N3 H H H C O N H CT H1 H1 C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC HC C4 HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC C4 HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC C6 O2 O2 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 C4 HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 H1 C O N H CT H1 CT HC HC 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 H1 C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CT H1 CT HC HC C4 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 CT HC HC C4 HC CT HC HC HC CT HC HC HC C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT HC HC C4 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 C6 O2 O2 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 HC C O N H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT HC C3 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 H1 H1 OH HO C O N H CT H1 H1 C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H CT H1 CT HC 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CT HC HC HC C O N H CT H1 CT HC HC CC NA H CR H5 NB CV H4 C O N H CT H1 CT HC HC C6 O2 O2 C O N H CT H1 CT HC HC C4 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 H1 H1 SH HS 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 SH HS 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 CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC 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 CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CT H1 CT HC HC C4 HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CT H1 CT HC HC C4 HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC C6 O2 O2 C O N H CT H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CT H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H H O3 P O3 O3 OS P O2 O2 OS P O2 O2 OS CT H1 H1 CT H1 OS CT H2 N* CK H5 NB CB CA N2 H H NC CQ H5 NC CB CT H1 OH HO CT H1 OH HO Cl- Cl- Cl- Cl- Cl- Cl- Cl- Cl- Cl- Cl- Cl- Cl- Cl- Cl- Cl- Cl- Cl- Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ MG MG %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) M M E E M E M E M E 3 E E B B E B E S B E B E B E S E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E 3 E E E 3 E E 3 E E E M E M 3 E E 3 E E B E E M E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E S E M E M E M E 3 E E 3 E 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1.50000000E+00 1.50000000E+00 1.50000000E+00 1.85000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.85000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.50000000E+00 8.00000000E-01 1.70000000E+00 1.30000000E+00 1.50000000E+00 8.00000000E-01 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 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