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1430 lines (1427 loc) · 111 KB
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46 47 48 49 50 51 52 53 54 55
%FLAG RESIDUE_LABEL
%FORMAT(20a4)
SER ILE ASN GLY LEU GLU PRO ALA ARG THR ILE CYS LEU GLU
%FLAG RESIDUE_POINTER
%FORMAT(10I8)
1 12 31 45 52 71 86 100 110 134
148 167 178 197
%FLAG BOND_FORCE_CONSTANT
%FORMAT(5E16.8)
5.70000000E+02 4.90000000E+02 5.53000000E+02 3.40000000E+02 3.20000000E+02
3.40000000E+02 3.10000000E+02 3.17000000E+02 4.34000000E+02 3.37000000E+02
3.40000000E+02 3.40000000E+02 3.10000000E+02 3.40000000E+02 3.10000000E+02
3.10000000E+02 3.10000000E+02 3.17000000E+02 6.56000000E+02 3.17000000E+02
3.10000000E+02 3.10000000E+02 3.10000000E+02 3.40000000E+02 3.37000000E+02
4.34000000E+02 4.81000000E+02 3.40000000E+02 3.37000000E+02 3.40000000E+02
3.10000000E+02 3.10000000E+02 3.40000000E+02 3.20000000E+02 2.74000000E+02
2.37000000E+02
%FLAG BOND_EQUIL_VALUE
%FORMAT(5E16.8)
1.22900000E+00 1.33500000E+00 9.60000000E-01 1.09000000E+00 1.41000000E+00
1.09000000E+00 1.52600000E+00 1.52200000E+00 1.01000000E+00 1.44900000E+00
1.09000000E+00 1.09000000E+00 1.52600000E+00 1.09000000E+00 1.52600000E+00
1.52600000E+00 1.52600000E+00 1.52200000E+00 1.25000000E+00 1.52200000E+00
1.52600000E+00 1.52600000E+00 1.52600000E+00 1.09000000E+00 1.44900000E+00
1.01000000E+00 1.34000000E+00 1.09000000E+00 1.46300000E+00 1.09000000E+00
1.52600000E+00 1.52600000E+00 1.09000000E+00 1.41000000E+00 1.33600000E+00
1.81000000E+00
%FLAG ANGLE_FORCE_CONSTANT
%FORMAT(5E16.8)
8.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01
6.30000000E+01 5.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01
5.00000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01
8.00000000E+01 6.30000000E+01 3.50000000E+01 5.00000000E+01 3.50000000E+01
5.00000000E+01 4.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01
5.00000000E+01 5.00000000E+01 4.00000000E+01 5.00000000E+01 5.00000000E+01
4.00000000E+01 4.00000000E+01 8.00000000E+01 3.50000000E+01 5.00000000E+01
8.00000000E+01 7.00000000E+01 5.00000000E+01 6.30000000E+01 3.50000000E+01
4.00000000E+01 4.00000000E+01 5.00000000E+01 8.00000000E+01 5.00000000E+01
7.00000000E+01 5.00000000E+01 6.30000000E+01 4.00000000E+01 5.00000000E+01
5.00000000E+01 6.30000000E+01 5.00000000E+01 4.00000000E+01 5.00000000E+01
3.50000000E+01 5.00000000E+01 4.00000000E+01 5.00000000E+01 8.00000000E+01
8.00000000E+01 3.50000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01
3.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01
5.00000000E+01 8.00000000E+01 6.30000000E+01 4.00000000E+01 5.00000000E+01
5.00000000E+01 4.00000000E+01 8.00000000E+01 5.00000000E+01 5.00000000E+01
5.00000000E+01 5.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01
4.30000000E+01 5.00000000E+01
%FLAG ANGLE_EQUIL_VALUE
%FORMAT(5E16.8)
2.14501057E+00 2.09439600E+00 2.12755727E+00 1.91113635E+00 1.91113635E+00
1.93906163E+00 1.89368305E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00
1.91113635E+00 2.10137732E+00 2.03505478E+00 2.06018753E+00 1.91113635E+00
1.91462701E+00 1.92160833E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00
1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.93906163E+00
1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00
1.91113635E+00 1.91113635E+00 1.91462701E+00 2.09439600E+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 2.12755727E+00 2.19911580E+00 1.91113635E+00
2.04203610E+00 1.91113635E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00
1.91113635E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00
1.91113635E+00 2.05948940E+00 1.91113635E+00 1.91113635E+00 1.91462701E+00
1.91462701E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00
1.91113635E+00 2.06647072E+00 2.15024656E+00 1.91113635E+00 1.91113635E+00
1.91113635E+00 1.94080696E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00
1.91113635E+00 1.91113635E+00 1.91462701E+00 1.91113635E+00 1.91113635E+00
1.91113635E+00 1.89368305E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00
1.67551680E+00 1.89542838E+00
%FLAG DIHEDRAL_FORCE_CONSTANT
%FORMAT(5E16.8)
2.00000000E+00 2.50000000E+00 0.00000000E+00 1.80000000E+00 8.00000000E-01
0.00000000E+00 0.00000000E+00 2.70000000E-01 4.20000000E-01 6.61000000E-01
2.18000000E-01 4.01000000E-01 1.29000000E-01 1.55555556E-01 1.66666667E-01
2.00000000E-01 2.00000000E-01 4.00000000E-01 2.50000000E-01 0.00000000E+00
8.00000000E-01 8.00000000E-02 2.11000000E-01 4.44000000E-01 2.67000000E-01
7.00000000E-03 6.66000000E-01 2.46000000E-01 1.60000000E-01 4.50000000E-01
1.58000000E+00 5.50000000E-01 1.50000000E-01 1.62000000E-01 7.35000000E-01
1.13000000E-01 1.15000000E-01 1.60000000E-01 4.06000000E-01 2.89000000E-01
1.48000000E-01 1.12000000E-01 2.02000000E-01 7.70000000E-02 1.07000000E-01
2.24000000E-01 4.47000000E-01 5.30000000E-02 2.30000000E-01 3.37000000E-01
2.16000000E-01 1.00000000E-03 3.10000000E-01 1.44000000E-01 9.70000000E-02
1.04600000E+00 3.03000000E-01 3.30000000E-02 1.07000000E-01 8.28000000E-01
4.85000000E-01 3.01000000E-01 8.00000000E-03 6.88000000E-01 2.97000000E-01
5.90000000E-02 7.06000000E-01 6.20000000E-01 1.44000000E-01 1.90000000E-01
3.79000000E-01 2.70000000E-02 1.42000000E-01 1.79000000E-01 9.80000000E-02
2.59000000E-01 7.30000000E-02 2.00000000E+00 4.21000000E-01 3.93000000E-01
1.45000000E-01 3.90000000E-01 6.40000000E-02 1.36700000E+00 2.22000000E-01
6.08000000E-01 5.60000000E-02 1.00000000E-01 1.84000000E-01 7.80000000E-02
2.00000000E-01 2.50000000E-01 1.80000000E-01 2.40000000E+00 6.97000000E-01
1.19000000E-01 3.15000000E-01 1.56000000E-01 6.43000000E-01 7.90000000E-02
2.36000000E-01 4.80000000E-02 6.00000000E-03 2.51000000E-01 1.30000000E-02
6.74000000E-01 6.00000000E-03 9.50000000E-02 2.69000000E-01 3.37000000E-01
2.51000000E-01 7.50000000E-02 2.50000000E-01 9.20000000E-02 6.12000000E-01
2.52000000E-01 3.00000000E-02 1.54000000E-01 4.86000000E-01 3.30000000E-02
1.05000000E+01 1.10000000E+00 1.00000000E+00
%FLAG DIHEDRAL_PERIODICITY
%FORMAT(5E16.8)
1.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00
4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00
2.00000000E+00 3.00000000E+00 4.00000000E+00 3.00000000E+00 3.00000000E+00
1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00
1.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00
4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00
2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00
3.00000000E+00 4.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00
3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00
4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00
2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00
1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00
2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00
4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00
1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00
2.00000000E+00 4.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00
4.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00
3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00
1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 1.00000000E+00
2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00
3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00
1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00
3.00000000E+00 4.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00
3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00
%FLAG DIHEDRAL_PHASE
%FORMAT(5E16.8)
0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00
3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00
3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00
0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00
3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00
0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00
0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00
3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00
3.14159400E+00 3.14159400E+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
0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00
3.14159400E+00 3.14159400E+00 3.14159400E+00
%FLAG SCEE_SCALE_FACTOR
%FORMAT(5E16.8)
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
%FLAG SCNB_SCALE_FACTOR
%FORMAT(5E16.8)
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
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
%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 6.20665997E+04 5.94667300E+01 6.78771368E+04 3.25969625E+03
7.44975864E+05 1.40467023E+03 7.91544157E+05 4.66922514E+04 5.81803229E+05
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 8.82619071E+05 2.27577561E+03 9.24822270E+05 6.01816484E+04
7.01803794E+05 0.00000000E+00 8.19971662E+05 6.06829342E+05 1.02595236E+03
6.47841731E+05 3.69471530E+04 4.71003287E+05 0.00000000E+00 5.74393458E+05
3.79876399E+05 8.96776989E+04 1.07193646E+02 9.71708117E+04 4.98586848E+03
6.82786631E+04 0.00000000E+00 8.61541883E+04 5.44261042E+04 7.51607703E+03
2.01562190E+06 5.97860700E+03 2.09861767E+06 1.42791446E+05 1.61587928E+06
0.00000000E+00 1.86068943E+06 1.32911052E+06 2.02461849E+05 4.19430400E+06
%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 1.13252061E+02 1.93248820E+00 1.06076943E+02 1.43076527E+01
7.50714425E+02 1.79702257E+01 6.93079947E+02 1.03606917E+02 6.99746810E+02
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 6.53361429E+02 1.82891803E+01 5.99015525E+02 9.40505980E+01
6.14502845E+02 0.00000000E+00 5.31102864E+02 6.77220874E+02 1.53505284E+01
6.26720080E+02 9.21192136E+01 6.29300710E+02 0.00000000E+00 5.55666448E+02
5.64885984E+02 1.36131731E+02 2.59456373E+00 1.26919150E+02 1.76949863E+01
1.25287818E+02 0.00000000E+00 1.12529845E+02 1.11805549E+02 2.17257828E+01
1.28923404E+03 3.87070358E+01 1.17824605E+03 1.89165096E+02 1.21753341E+03
0.00000000E+00 1.04466382E+03 1.10369829E+03 2.25248294E+02 2.04800000E+03
%FLAG BONDS_INC_HYDROGEN
%FORMAT(10I8)
21 24 3 12 15 4 12 18 4 6
9 6 0 3 9 72 75 11 72 78
11 72 81 11 63 66 12 63 69 12
51 54 11 51 57 11 51 60 11 45
48 14 39 42 6 33 36 9 117 120
9 117 123 9 102 105 12 102 108 12
96 99 6 90 93 9 138 141 6 138
144 6 132 135 9 192 195 11 192 198
11 192 201 11 180 183 11 180 186 11
180 189 11 174 177 14 165 168 12 165
171 12 159 162 6 153 156 9 231 234
12 231 237 12 222 225 12 222 228 12
216 219 6 210 213 9 285 288 6 276
279 11 276 282 11 267 270 11 267 273
11 258 261 24 258 264 24 309 312 11
309 315 11 309 318 11 303 306 6 297
300 9 384 387 26 384 390 26 375 378
26 375 381 26 366 369 26 357 360 28
357 363 28 348 351 30 348 354 30 339
342 30 339 345 30 333 336 6 327 330
9 429 432 3 417 420 11 417 423 11
417 426 11 411 414 33 405 408 6 399
402 9 480 483 11 480 486 11 480 489
11 471 474 12 471 477 12 459 462 11
459 465 11 459 468 11 453 456 14 447
450 6 441 444 9 519 522 35 510 513
4 510 516 4 504 507 6 498 501 9
570 573 11 570 576 11 570 579 11 558
561 11 558 564 11 558 567 11 552 555
14 543 546 12 543 549 12 537 540 6
531 534 9 609 612 12 609 615 12 600
603 12 600 606 12 594 597 6 588 591
9
%FLAG BONDS_WITHOUT_HYDROGEN
%FORMAT(10I8)
27 30 1 27 33 2 12 21 5 6
12 7 6 27 8 0 6 10 84 87
1 84 90 2 63 72 13 45 51 15
45 63 16 39 45 17 39 84 8 33
39 10 126 129 1 126 132 2 111 114
1 111 117 2 102 111 18 96 102 7
96 126 8 90 96 10 147 150 1 147
153 2 138 147 8 132 138 10 204 207
1 204 210 2 174 180 15 174 192 15
165 174 16 159 165 7 159 204 8 153
159 10 249 252 1 249 255 2 240 243
19 240 246 19 231 240 20 222 231 21
216 222 7 216 249 8 210 216 10 291
294 1 291 297 2 285 291 8 276 285
22 267 276 23 258 267 23 255 258 25
255 285 10 321 324 1 321 327 2 303
309 22 303 321 8 297 303 10 393 396
1 393 399 2 372 375 27 372 384 27
366 372 27 357 366 29 348 357 31 339
348 31 333 339 32 333 393 8 327 333
10 435 438 1 435 441 2 411 417 15
411 429 34 405 411 17 405 435 8 399
405 10 492 495 1 492 498 2 471 480
13 453 459 15 453 471 16 447 453 17
447 492 8 441 447 10 525 528 1 525
531 2 510 519 36 504 510 7 504 525
8 498 504 10 582 585 1 582 588 2
552 558 15 552 570 15 543 552 16 537
543 7 537 582 8 531 537 10 627 630
1 618 621 19 618 624 19 609 618 20
600 609 21 594 600 7 594 627 8 588
594 10
%FLAG ANGLES_INC_HYDROGEN
%FORMAT(10I8)
27 33 36 2 18 12 21 4 15 12
18 5 15 12 21 4 12 21 24 7
9 6 12 8 9 6 27 9 6 12
15 10 6 12 18 10 3 0 6 14
0 6 9 15 84 90 93 2 78 72
81 18 75 72 78 18 75 72 81 18
69 63 72 19 66 63 69 20 66 63
72 19 63 72 75 21 63 72 78 21
63 72 81 21 57 51 60 18 54 51
57 18 54 51 60 18 48 45 51 23
48 45 63 24 45 51 54 26 45 51
57 26 45 51 60 26 45 63 66 27
45 63 69 27 42 39 45 29 42 39
84 9 39 45 48 30 36 33 39 14
33 39 42 15 126 132 135 2 120 117
123 34 111 117 120 2 111 117 123 2
108 102 111 35 105 102 108 20 105 102
111 35 99 96 102 8 99 96 126 9
96 102 105 38 96 102 108 38 93 90
96 14 90 96 99 15 147 153 156 2
144 138 147 9 141 138 144 40 141 138
147 9 135 132 138 14 132 138 141 15
132 138 144 15 204 210 213 2 198 192
201 18 195 192 198 18 195 192 201 18
186 180 189 18 183 180 186 18 183 180
189 18 177 174 180 23 177 174 192 23
174 180 183 26 174 180 186 26 174 180
189 26 174 192 195 26 174 192 198 26
174 192 201 26 171 165 174 27 168 165
171 20 168 165 174 27 165 174 177 24
162 159 165 8 162 159 204 9 159 165
168 38 159 165 171 38 156 153 159 14
153 159 162 15 237 231 240 45 234 231
237 20 234 231 240 45 228 222 231 47
225 222 228 20 225 222 231 47 222 231
234 47 222 231 237 47 219 216 222 8
219 216 249 9 216 222 225 38 216 222
228 38 213 210 216 14 210 216 219 15
291 297 300 2 288 285 291 9 282 276
285 50 279 276 282 18 279 276 285 50
276 285 288 51 273 267 276 53 270 267
273 18 270 267 276 53 267 276 279 53
267 276 282 53 264 258 267 55 261 258
264 56 261 258 267 55 258 267 270 53
258 267 273 53 255 258 261 59 255 258
264 59 255 285 288 15 321 327 330 2
315 309 318 18 312 309 315 18 312 309
318 18 306 303 309 51 306 303 321 9
303 309 312 50 303 309 315 50 303 309
318 50 300 297 303 14 297 303 306 15
393 399 402 2 387 384 390 62 378 375
381 62 372 375 378 64 372 375 381 64
372 384 387 64 372 384 390 64 369 366
372 64 363 357 366 65 360 357 363 66
360 357 366 65 357 366 369 67 354 348
357 69 351 348 354 70 351 348 357 69
348 357 360 71 348 357 363 71 345 339
348 69 342 339 345 70 342 339 348 69
339 348 351 69 339 348 354 69 336 333
339 75 336 333 393 9 333 339 342 76
333 339 345 76 330 327 333 14 327 333
336 15 435 441 444 2 423 417 426 18
420 417 423 18 420 417 426 18 414 411
417 80 414 411 429 81 411 417 420 26
411 417 423 26 411 417 426 26 411 429
432 82 408 405 411 29 408 405 435 9
405 411 414 83 402 399 405 14 399 405
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483 480 486 18 483 480 489 18 477 471
480 19 474 471 477 20 474 471 480 19
471 480 483 21 471 480 486 21 471 480
489 21 465 459 468 18 462 459 465 18
462 459 468 18 456 453 459 23 456 453
471 24 453 459 462 26 453 459 465 26
453 459 468 26 453 471 474 27 453 471
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447 453 456 30 444 441 447 14 441 447
450 15 525 531 534 2 516 510 519 85
513 510 516 5 513 510 519 85 510 519
522 86 507 504 510 8 507 504 525 9
504 510 513 10 504 510 516 10 501 498
504 14 498 504 507 15 582 588 591 2
576 570 579 18 573 570 576 18 573 570
579 18 564 558 567 18 561 558 564 18
561 558 567 18 555 552 558 23 555 552
570 23 552 558 561 26 552 558 564 26
552 558 567 26 552 570 573 26 552 570
576 26 552 570 579 26 549 543 552 27
546 543 549 20 546 543 552 27 543 552
555 24 540 537 543 8 540 537 582 9
537 543 546 38 537 543 549 38 534 531
537 14 531 537 540 15 615 609 618 45
612 609 615 20 612 609 618 45 606 600
609 47 603 600 606 20 603 600 609 47
600 609 612 47 600 609 615 47 597 594
600 8 597 594 627 9 594 600 603 38
594 600 606 38 591 588 594 14 588 594
597 15
%FLAG ANGLES_WITHOUT_HYDROGEN
%FORMAT(10I8)
30 27 33 1 27 33 39 3 12 6
27 6 6 12 21 11 6 27 30 12
6 27 33 13 0 6 12 16 0 6
27 17 87 84 90 1 84 90 96 3
51 45 63 22 45 39 84 25 45 63
72 28 39 45 51 31 39 45 63 32
39 84 87 12 39 84 90 13 33 39
45 33 33 39 84 17 129 126 132 1
126 132 138 3 114 111 117 1 102 96
126 6 102 111 114 36 102 111 117 37
96 102 111 39 96 126 129 12 96 126
132 13 90 96 102 16 90 96 126 17
150 147 153 1 147 153 159 3 138 147
150 12 138 147 153 13 132 138 147 17
207 204 210 1 204 210 216 3 180 174
192 41 165 159 204 6 165 174 180 22
165 174 192 22 159 165 174 42 159 204
207 12 159 204 210 13 153 159 165 16
153 159 204 17 252 249 255 1 249 255
258 43 249 255 285 3 243 240 246 44
231 240 243 46 231 240 246 46 222 216
249 6 222 231 240 48 216 222 231 49
216 249 252 12 216 249 255 13 210 216
222 16 210 216 249 17 294 291 297 1
291 297 303 3 285 291 294 12 285 291
297 13 276 285 291 52 267 276 285 54
258 255 285 57 258 267 276 58 255 258
267 60 255 285 276 61 255 285 291 17
324 321 327 1 321 327 333 3 309 303
321 52 303 321 324 12 303 321 327 13
297 303 309 61 297 303 321 17 396 393
399 1 393 399 405 3 375 372 384 63
366 372 375 63 366 372 384 63 357 366
372 68 348 357 366 72 339 333 393 73
339 348 357 74 333 339 348 77 333 393
396 12 333 393 399 13 327 333 339 78
327 333 393 17 438 435 441 1 435 441
447 3 417 411 429 79 411 405 435 25
405 411 417 31 405 411 429 84 405 435
438 12 405 435 441 13 399 405 411 33
399 405 435 17 495 492 498 1 492 498
504 3 459 453 471 22 453 447 492 25
453 471 480 28 447 453 459 31 447 453
471 32 447 492 495 12 447 492 498 13
441 447 453 33 441 447 492 17 528 525
531 1 525 531 537 3 510 504 525 6
504 510 519 87 504 525 528 12 504 525
531 13 498 504 510 16 498 504 525 17
585 582 588 1 582 588 594 3 558 552
570 41 543 537 582 6 543 552 558 22
543 552 570 22 537 543 552 42 537 582
585 12 537 582 588 13 531 537 543 16
531 537 582 17 621 618 624 44 609 618
621 46 609 618 624 46 600 594 627 6
600 609 618 48 594 600 609 49 594 627
630 12 588 594 600 16 588 594 627 17
%FLAG DIHEDRALS_INC_HYDROGEN
%FORMAT(10I8)
30 27 33 36 1 30 27 -33 36 2
27 33 39 42 3 18 12 6 27 14
18 12 21 24 15 15 12 6 27 14
15 12 21 24 15 9 6 12 15 14
9 6 12 18 14 9 6 12 21 19
9 6 -12 21 20 9 6 27 30 21
9 6 -27 30 3 9 6 -27 30 22
9 6 27 33 3 6 12 21 24 23
6 12 -21 24 24 6 12 -21 24 25
6 12 -21 24 26 6 27 33 36 2
3 0 6 9 3 3 0 6 12 3
3 0 6 27 3 0 6 12 15 14
0 6 12 18 14 87 84 90 93 1
87 84 -90 93 2 84 90 96 99 3
69 63 72 75 33 69 63 72 78 33
69 63 72 81 33 66 63 72 75 33
66 63 72 78 33 66 63 72 81 33
60 51 45 63 38 57 51 45 63 38
54 51 45 63 38 51 45 63 66 38
51 45 63 69 38 48 45 39 84 14
48 45 51 54 33 48 45 51 57 33
48 45 51 60 33 48 45 63 66 33
48 45 63 69 33 48 45 63 72 38
45 63 72 75 38 45 63 72 78 38
45 63 72 81 38 42 39 45 48 14
42 39 45 51 14 42 39 45 63 14
42 39 84 87 21 42 39 -84 87 3
42 39 -84 87 22 42 39 84 90 3
39 45 51 54 38 39 45 51 57 38
39 45 51 60 38 39 45 63 66 38
39 45 63 69 38 39 84 90 93 2
36 33 39 42 3 36 33 39 45 3
36 33 39 84 3 33 39 45 48 14
129 126 132 135 1 129 126 -132 135 2
126 132 138 141 3 126 132 138 144 3
114 111 117 120 1 114 111 -117 120 2
114 111 117 123 1 114 111 -117 123 2
108 102 96 126 14 108 102 111 114 21
108 102 -111 114 3 108 102 -111 114 22
108 102 111 117 3 105 102 96 126 14
105 102 111 114 21 105 102 -111 114 3
105 102 -111 114 22 105 102 111 117 3
102 111 117 120 2 102 111 117 123 2
99 96 102 105 14 99 96 102 108 14
99 96 102 111 14 99 96 126 129 21
99 96 -126 129 3 99 96 -126 129 22
99 96 126 132 3 96 126 132 135 2
93 90 96 99 3 93 90 96 102 3
93 90 96 126 3 90 96 102 105 14
90 96 102 108 14 150 147 153 156 1
150 147 -153 156 2 147 153 159 162 3
144 138 147 150 21 144 138 -147 150 3
144 138 -147 150 22 144 138 147 153 3
141 138 147 150 21 141 138 -147 150 3
141 138 -147 150 22 141 138 147 153 3
138 147 153 156 2 135 132 138 141 3
135 132 138 144 3 135 132 138 147 3
207 204 210 213 1 207 204 -210 213 2
204 210 216 219 3 189 180 174 192 38
186 180 174 192 38 183 180 174 192 38
180 174 192 195 38 180 174 192 198 38
180 174 192 201 38 177 174 180 183 33
177 174 180 186 33 177 174 180 189 33
177 174 192 195 33 177 174 192 198 33
177 174 192 201 33 171 165 159 204 14
171 165 174 177 33 171 165 174 180 38
171 165 174 192 38 168 165 159 204 14
168 165 174 177 33 168 165 174 180 38
168 165 174 192 38 165 174 180 183 38
165 174 180 186 38 165 174 180 189 38
165 174 192 195 38 165 174 192 198 38
165 174 192 201 38 162 159 165 168 14
162 159 165 171 14 162 159 165 174 14
162 159 204 207 21 162 159 -204 207 3
162 159 -204 207 22 162 159 204 210 3
159 165 174 177 38 159 204 210 213 2
156 153 159 162 3 156 153 159 165 3
156 153 159 204 3 153 159 165 168 14
153 159 165 171 14 249 255 258 261 3
249 255 258 264 3 249 255 285 288 3
237 231 240 243 3 237 231 240 246 3
234 231 240 243 3 234 231 240 246 3
228 222 216 249 14 228 222 231 234 33
228 222 231 237 33 228 222 231 240 14
225 222 216 249 14 225 222 231 234 33
225 222 231 237 33 225 222 231 240 14
219 216 222 225 14 219 216 222 228 14
219 216 222 231 14 219 216 249 252 21
219 216 -249 252 3 219 216 -249 252 22
219 216 249 255 3 216 222 231 234 38
216 222 231 237 38 213 210 216 219 3
213 210 216 222 3 213 210 216 249 3
210 216 222 225 14 210 216 222 228 14
294 291 297 300 1 294 291 -297 300 2
291 297 303 306 3 288 285 291 294 21
288 285 -291 294 3 288 285 -291 294 22
288 285 291 297 3 285 291 297 300 2
282 276 285 288 14 282 276 285 291 14
279 276 285 288 14 279 276 285 291 14
273 267 276 279 33 273 267 276 282 33
273 267 276 285 38 270 267 276 279 33
270 267 276 282 33 270 267 276 285 38
267 276 285 288 14 264 258 255 285 3
264 258 267 270 14 264 258 267 273 14
264 258 267 276 14 261 258 255 285 3
261 258 267 270 14 261 258 267 273 14
261 258 267 276 14 258 255 285 288 3
258 267 276 279 38 258 267 276 282 38
255 258 267 270 14 255 258 267 273 14
255 285 276 279 14 255 285 276 282 14
324 321 327 330 1 324 321 -327 330 2
321 327 333 336 3 318 309 303 321 14
315 309 303 321 14 312 309 303 321 14
306 303 309 312 14 306 303 309 315 14
306 303 309 318 14 306 303 321 324 21
306 303 -321 324 3 306 303 -321 324 22
306 303 321 327 3 303 321 327 330 2
300 297 303 306 3 300 297 303 309 3
300 297 303 321 3 297 303 309 312 14
297 303 309 315 14 297 303 309 318 14
396 393 399 402 1 396 393 -399 402 2
393 399 405 408 3 381 375 372 384 94
381 375 -372 384 6 378 375 372 384 94
378 375 -372 384 6 375 372 384 387 94
375 372 -384 387 6 375 372 384 390 94
375 372 -384 390 6 369 366 372 375 94
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366 372 -384 387 6 366 372 384 390 94
366 372 -384 390 6 363 357 366 369 20
363 357 366 372 20 360 357 366 369 20
360 357 366 372 20 354 348 357 360 14
354 348 357 363 14 354 348 357 366 14
351 348 357 360 14 351 348 357 363 14
351 348 357 366 14 348 357 366 369 20
345 339 333 393 14 345 339 348 351 33
345 339 348 354 33 345 339 348 357 38
342 339 333 393 14 342 339 348 351 33
342 339 348 354 33 342 339 348 357 38
339 348 357 360 14 339 348 357 363 14
336 333 339 342 14 336 333 339 345 14
336 333 339 348 14 336 333 393 396 21
336 333 -393 396 3 336 333 -393 396 22
336 333 393 399 3 333 339 348 351 38
333 339 348 354 38 333 393 399 402 2
330 327 333 336 3 330 327 333 339 3
330 327 333 393 3 327 333 339 342 14
327 333 339 345 14 438 435 441 444 1
438 435 -441 444 2 435 441 447 450 3
426 417 411 429 19 426 417 -411 429 20
423 417 411 429 19 423 417 -411 429 20
420 417 411 429 19 420 417 -411 429 20
417 411 429 432 99 417 411 -429 432 100
417 411 -429 432 101 417 411 -429 432 102
414 411 405 435 14 414 411 417 420 14
414 411 417 423 14 414 411 417 426 14
414 411 429 432 15 408 405 411 414 14
408 405 411 417 14 408 405 411 429 19
408 405 -411 429 20 408 405 435 438 21
408 405 -435 438 3 408 405 -435 438 22
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405 411 417 423 38 405 411 417 426 38
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405 411 -429 432 101 405 411 -429 432 105
405 435 441 444 2 402 399 405 408 3
402 399 405 411 3 402 399 405 435 3
399 405 411 414 14 495 492 498 501 1
495 492 -498 501 2 492 498 504 507 3
477 471 480 483 33 477 471 480 486 33
477 471 480 489 33 474 471 480 483 33
474 471 480 486 33 474 471 480 489 33
468 459 453 471 38 465 459 453 471 38
462 459 453 471 38 459 453 471 474 38
459 453 471 477 38 456 453 447 492 14
456 453 459 462 33 456 453 459 465 33
456 453 459 468 33 456 453 471 474 33
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453 471 480 483 38 453 471 480 486 38
453 471 480 489 38 450 447 453 456 14
450 447 453 459 14 450 447 453 471 14
450 447 492 495 21 450 447 -492 495 3
450 447 -492 495 22 450 447 492 498 3
447 453 459 462 38 447 453 459 465 38
447 453 459 468 38 447 453 471 474 38
447 453 471 477 38 447 492 498 501 2
444 441 447 450 3 444 441 447 453 3
444 441 447 492 3 441 447 453 456 14
528 525 531 534 1 528 525 -531 534 2
525 531 537 540 3 516 510 504 525 14
516 510 519 522 113 513 510 504 525 14
513 510 519 522 113 507 504 510 513 14
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504 525 531 534 2 501 498 504 507 3
501 498 504 510 3 501 498 504 525 3
498 504 510 513 14 498 504 510 516 14
585 582 588 591 1 585 582 -588 591 2
582 588 594 597 3 567 558 552 570 38
564 558 552 570 38 561 558 552 570 38
558 552 570 573 38 558 552 570 576 38
558 552 570 579 38 555 552 558 561 33
555 552 558 564 33 555 552 558 567 33
555 552 570 573 33 555 552 570 576 33
555 552 570 579 33 549 543 537 582 14
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546 543 552 555 33 546 543 552 558 38
546 543 552 570 38 543 552 558 561 38
543 552 558 564 38 543 552 558 567 38
543 552 570 573 38 543 552 570 576 38
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540 537 543 549 14 540 537 543 552 14
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540 537 -582 585 22 540 537 582 588 3
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534 531 537 540 3 534 531 537 543 3
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612 609 618 624 3 606 600 594 627 14
606 600 609 612 33 606 600 609 615 33
606 600 609 618 14 603 600 594 627 14
603 600 609 612 33 603 600 609 615 33
603 600 609 618 14 597 594 600 603 14
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594 600 609 615 38 591 588 594 597 3
591 588 594 600 3 591 588 594 627 3
588 594 600 603 14 588 594 600 606 14
27 39 -33 -36 122 111 120 -117 -123 123
84 96 -90 -93 122 126 138 -132 -135 122
147 159 -153 -156 122 204 216 -210 -213 122
291 303 -297 -300 122 372 387 -384 -390 123
372 378 -375 -381 123 357 372 -366 -369 123
321 333 -327 -330 122 393 405 -399 -402 122
435 447 -441 -444 122 492 504 -498 -501 122
525 537 -531 -534 122 582 594 -588 -591 122
%FLAG DIHEDRALS_WITHOUT_HYDROGEN
%FORMAT(10I8)
30 27 33 39 2 27 33 39 45 1
27 33 -39 45 4 27 33 -39 45 5
27 33 -39 45 6 27 33 39 84 7
27 33 -39 84 8 27 33 -39 84 9
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21 12 -6 27 11 21 12 -6 27 12
21 12 -6 27 13 12 6 27 30 3
12 6 27 33 16 12 6 -27 33 17
12 6 -27 33 18 12 6 -27 33 6
6 27 33 39 2 0 6 12 21 27
0 6 -12 21 28 0 6 -12 21 12
0 6 -12 21 29 0 6 27 30 3
0 6 27 33 30 0 6 -27 33 31
0 6 -27 33 32 0 6 -27 33 6
87 84 90 96 2 84 90 96 102 1
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84 90 -96 126 8 84 90 -96 126 9
84 90 -96 126 6 63 45 39 84 34
63 45 -39 84 35 63 45 -39 84 36
63 45 -39 84 37 51 45 39 84 39
51 45 -39 84 40 51 45 -39 84 41
51 45 -39 84 42 51 45 63 72 43
51 45 -63 72 44 51 45 -63 72 45
51 45 -63 72 46 45 39 84 87 3
45 39 84 90 16 45 39 -84 90 17
45 39 -84 90 18 45 39 -84 90 6
39 45 63 72 47 39 45 -63 72 48
39 45 -63 72 45 39 45 -63 72 49
39 84 90 96 2 33 39 45 51 50
33 39 -45 51 51 33 39 -45 51 41
33 39 -45 51 52 33 39 45 63 53
33 39 -45 63 54 33 39 -45 63 36
33 39 -45 63 55 33 39 84 87 3
33 39 84 90 30 33 39 -84 90 31
33 39 -84 90 32 33 39 -84 90 6
129 126 132 138 2 126 132 138 147 7
126 132 -138 147 8 126 132 -138 147 9
126 132 -138 147 6 111 102 96 126 56
111 102 -96 126 57 111 102 -96 126 58
111 102 -96 126 59 102 96 126 129 3
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102 96 -126 132 18 102 96 -126 132 6
96 102 111 114 7 96 102 111 117 60
96 102 -111 117 61 96 102 -111 117 62
96 102 -111 117 63 96 126 132 138 2
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90 96 -102 111 58 90 96 -102 111 66
90 96 126 129 3 90 96 126 132 30
90 96 -126 132 31 90 96 -126 132 32
90 96 -126 132 6 150 147 153 159 2
147 153 159 165 1 147 153 -159 165 4
147 153 -159 165 5 147 153 -159 165 6
147 153 159 204 7 147 153 -159 204 8
147 153 -159 204 9 147 153 -159 204 6
138 147 153 159 2 132 138 147 150 3
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132 138 -147 153 32 132 138 -147 153 6
207 204 210 216 2 204 210 216 222 1
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204 210 -216 249 6 174 165 159 204 67
174 165 -159 204 68 174 165 -159 204 69
174 165 -159 204 70 165 159 204 207 3
165 159 204 210 16 165 159 -204 210 17
165 159 -204 210 18 165 159 -204 210 6
159 165 174 180 71 159 165 -174 180 72
159 165 -174 180 73 159 165 -174 180 74
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159 165 -174 192 73 159 165 -174 192 74
159 204 210 216 2 153 159 165 174 75
153 159 -165 174 76 153 159 -165 174 69
153 159 -165 174 77 153 159 204 207 3
153 159 204 210 30 153 159 -204 210 31
153 159 -204 210 32 153 159 -204 210 6
252 249 255 258 2 252 249 255 285 2
249 255 258 267 1 249 255 -258 267 78
249 255 -258 267 18 249 255 -258 267 6
249 255 285 276 1 249 255 -285 276 4
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249 255 285 291 7 249 255 -285 291 8
249 255 -285 291 9 249 255 -285 291 6
231 222 216 249 79 231 222 -216 249 80
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222 216 249 252 3 222 216 249 255 16
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222 216 -249 255 6 222 231 240 243 82
222 231 -240 243 83 222 231 240 246 82
222 231 -240 246 83 216 222 231 240 84
216 222 -231 240 85 216 222 -231 240 86
216 222 -231 240 87 216 249 255 258 2
216 249 255 285 2 210 216 222 231 88
210 216 -222 231 89 210 216 -222 231 69
210 216 -222 231 90 210 216 249 252 3