NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
635067 | 6ia4 | 34332 | cing | 1-original | 5 | unknown | unknown |
# Restraints file 2: hTel_oxo21.top %VERSION VERSION_STAMP = V0001.000 DATE = 03/15/18 09:30:19 %FLAG TITLE %FORMAT(20a4) default_name %FLAG POINTERS %FORMAT(10I8) 780 14 274 569 650 882 1313 1810 0 0 4350 24 569 882 1810 47 102 67 27 0 0 0 0 0 0 0 0 0 34 0 0 %FLAG ATOM_NAME %FORMAT(20a4) HO5'O5' C5' H5' H5''C4' H4' O4' C1' H1' N1 C6 H6 C5 C7 H71 H72 H73 C4 O4 N3 H3 C2 O2 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N1 C6 H6 C5 C7 H71 H72 H73 C4 O4 N3 H3 C2 O2 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2' H2'' O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N1 C6 H6 C5 C7 H71 H72 H73 C4 O4 N3 H3 C2 O2 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5'' C4' H4' O4' C1' H1' N1 C6 H6 C5 C7 H71 H72 H73 C4 O4 N3 H3 C2 O2 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 N6 H61 H62 N1 C2 H2 N3 C4 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N1 C6 H6 C5 C7 H71 H72 H73 C4 O4 N3 H3 C2 O2 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N1 C6 H6 C5 C7 H71 H72 H73 C4 O4 N3 H3 C2 O2 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 N6 H61 H62 N1 C2 H2 N3 C4 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N1 C6 H6 C5 C7 H71 H72 H73 C4 O4 N3 H3 C2 O2 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N1 C6 H6 C5 C7 H71 H72 H73 C4 O4 N3 H3 C2 O2 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 N6 H61 H62 N1 C2 H2 N3 C4 C3' H3' C2' H2' H2''O3' P O1P O2P O5' C5' H5'1H5'2C4' H4' O4' C1' H1' N9 C8 O8 N7 H7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2'1H2'2 O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 O6 N1 H1 C2 N2 H21 H22 N3 C4 C3' H3' C2' H2' H2''O3' P OP1 OP2 O5' C5' H5' H5''C4' H4' O4' C1' H1' N9 C8 H8 N7 C5 C6 N6 H61 H62 N1 C2 H2 N3 C4 C3' H3' C2' H2' H2''O3' HO3' %FLAG CHARGE %FORMAT(5E16.8) 8.05790106E+00 -1.15128491E+01 -1.25733870E-01 1.37396142E+00 1.37396142E+00 2.96841267E+00 2.14294248E+00 -6.72585093E+00 1.23911640E+00 3.28730292E+00 -4.35512970E-01 -4.02530607E+00 4.75055361E+00 4.55557500E-02 -4.13463987E+00 1.40311710E+00 1.40311710E+00 1.40311710E+00 9.46466262E+00 -1.01370655E+01 -7.90847820E+00 6.23202660E+00 1.03447997E+01 -1.07165346E+01 1.29924999E+00 1.79489655E+00 -1.55618442E+00 1.30836114E+00 1.30836114E+00 -9.53390736E+00 2.12453796E+01 -1.41423270E+01 -1.41423270E+01 -9.02732742E+00 -1.25733870E-01 1.37396142E+00 1.37396142E+00 2.96841267E+00 2.14294248E+00 -6.72585093E+00 1.23911640E+00 3.28730292E+00 -4.35512970E-01 -4.02530607E+00 4.75055361E+00 4.55557500E-02 -4.13463987E+00 1.40311710E+00 1.40311710E+00 1.40311710E+00 9.46466262E+00 -1.01370655E+01 -7.90847820E+00 6.23202660E+00 1.03447997E+01 -1.07165346E+01 1.29924999E+00 1.79489655E+00 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1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 3 4 4 3 4 5 3 6 7 8 9 8 3 10 10 10 8 11 7 12 8 11 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 9 8 3 10 10 10 8 11 7 12 8 11 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 11 7 12 8 7 12 12 7 8 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 11 7 12 8 7 12 12 7 8 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 11 7 12 8 7 12 12 7 8 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 9 8 3 10 10 10 8 11 7 12 8 11 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 9 8 3 10 10 10 8 11 7 12 8 11 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 7 12 12 7 8 14 7 8 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 11 7 12 8 7 12 12 7 8 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 11 7 12 8 7 12 12 7 8 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 11 7 12 8 7 12 12 7 8 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 9 8 3 10 10 10 8 11 7 12 8 11 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 9 8 3 10 10 10 8 11 7 12 8 11 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 7 12 12 7 8 14 7 8 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 11 7 12 8 7 12 12 7 8 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 11 7 12 8 7 12 12 7 8 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 11 7 12 8 7 12 12 7 8 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 9 8 3 10 10 10 8 11 7 12 8 11 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 9 8 3 10 10 10 8 11 7 12 8 11 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 7 12 12 7 8 14 7 8 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 11 7 12 8 8 11 7 12 8 7 12 12 7 8 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 11 7 12 8 7 12 12 7 8 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 11 7 12 8 7 12 12 7 8 3 4 3 10 10 5 13 11 11 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 7 12 12 7 8 14 7 8 3 4 3 10 10 2 1 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 5 7 10 5 4 12 6 11 14 7 13 12 4 9 6 3 2 1 5 3 3 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 13 12 4 9 6 3 2 1 5 3 3 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 13 12 4 9 6 3 2 1 5 3 3 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 13 12 4 9 6 3 2 1 5 3 3 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 13 12 4 9 6 3 2 1 5 3 3 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 13 12 4 9 6 3 2 1 5 3 3 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 13 12 4 9 6 3 2 1 5 3 3 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 13 12 4 9 6 3 2 1 5 3 3 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 13 8 4 7 3 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 6 5 4 2 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 56 67 79 92 2 3 5 8 12 17 23 30 38 47 57 68 80 93 4 5 6 9 13 18 24 31 39 48 58 69 81 94 7 8 9 10 14 19 25 32 40 49 59 70 82 95 11 12 13 14 15 20 26 33 41 50 60 71 83 96 16 17 18 19 20 21 27 34 42 51 61 72 84 97 22 23 24 25 26 27 28 35 43 52 62 73 85 98 29 30 31 32 33 34 35 36 44 53 63 74 86 99 37 38 39 40 41 42 43 44 45 54 64 75 87 100 46 47 48 49 50 51 52 53 54 55 65 76 88 101 56 57 58 59 60 61 62 63 64 65 66 77 89 102 67 68 69 70 71 72 73 74 75 76 77 78 90 103 79 80 81 82 83 84 85 86 87 88 89 90 91 104 92 93 94 95 96 97 98 99 100 101 102 103 104 105 %FLAG RESIDUE_LABEL %FORMAT(20a4) DT5 DT DG DG DG DT DT DA DG DG DG DT DT DA DG DG DG DT DT DA 8GO DG DG DA3 %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 31 63 96 129 162 194 226 258 291 324 357 389 421 453 486 519 552 584 616 648 682 715 748 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 2.30000000E+02 3.40000000E+02 3.40000000E+02 3.10000000E+02 3.20000000E+02 5.70000000E+02 4.34000000E+02 4.18000000E+02 3.17000000E+02 4.10000000E+02 3.67000000E+02 5.49000000E+02 4.48000000E+02 4.24000000E+02 3.40000000E+02 3.37000000E+02 3.10000000E+02 3.20000000E+02 3.40000000E+02 3.40000000E+02 3.10000000E+02 3.20000000E+02 5.53000000E+02 3.20000000E+02 5.25000000E+02 4.61000000E+02 4.34000000E+02 4.81000000E+02 4.83000000E+02 4.27000000E+02 4.47000000E+02 5.20000000E+02 4.14000000E+02 3.67000000E+02 5.29000000E+02 4.40000000E+02 4.36000000E+02 3.67000000E+02 5.02000000E+02 4.69000000E+02 3.67000000E+02 5.29000000E+02 4.40000000E+02 4.14000000E+02 5.70000000E+02 5.29000000E+02 3.20000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.61000000E+00 1.09000000E+00 1.09000000E+00 1.52600000E+00 1.41000000E+00 1.22900000E+00 1.01000000E+00 1.38800000E+00 1.51000000E+00 1.44400000E+00 1.08000000E+00 1.35000000E+00 1.36500000E+00 1.38300000E+00 1.09000000E+00 1.47500000E+00 1.52600000E+00 1.41000000E+00 1.09000000E+00 1.09000000E+00 1.52600000E+00 1.41000000E+00 9.60000000E-01 1.41000000E+00 1.48000000E+00 1.35400000E+00 1.01000000E+00 1.34000000E+00 1.33900000E+00 1.38100000E+00 1.41900000E+00 1.37000000E+00 1.39100000E+00 1.08000000E+00 1.30400000E+00 1.37100000E+00 1.37400000E+00 1.08000000E+00 1.32400000E+00 1.40400000E+00 1.08000000E+00 1.30400000E+00 1.37100000E+00 1.39100000E+00 1.22900000E+00 1.30400000E+00 1.41000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 1.00000000E+02 4.50000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 1.00000000E+02 5.00000000E+01 8.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 8.00000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 4.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 6.00000000E+01 4.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 5.00000000E+01 5.00000000E+01 5.50000000E+01 5.00000000E+01 5.00000000E+01 1.40000000E+02 1.00000000E+02 3.50000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 7.00000000E+01 8.00000000E+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 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+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 7.00000000E+01 7.00000000E+01 5.00000000E+01 1.00000000E+02 3.00000000E+01 7.00000000E+01 7.00000000E+01 8.00000000E+01 3.00000000E+01 7.00000000E+01 8.00000000E+01 7.00000000E+01 4.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 5.50000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.88897066E+00 1.79070858E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.10312265E+00 2.03854544E+00 2.10486798E+00 2.20609712E+00 2.08916001E+00 1.91113635E+00 2.18689849E+00 1.99142153E+00 2.08916001E+00 2.12232128E+00 2.08916001E+00 2.10661331E+00 1.91113635E+00 2.07868803E+00 2.11533996E+00 2.01411082E+00 2.11010397E+00 1.91113635E+00 1.91113635E+00 2.11533996E+00 2.05250808E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.89368305E+00 1.91113635E+00 1.91113635E+00 2.09265067E+00 2.10312265E+00 2.09439600E+00 2.08217869E+00 2.09439600E+00 1.95826026E+00 2.05948940E+00 2.02458280E+00 2.15199189E+00 2.08043336E+00 2.18515316E+00 2.24798504E+00 1.94255229E+00 2.22878641E+00 2.26892900E+00 1.92684432E+00 2.14762857E+00 1.83957782E+00 1.81165254E+00 2.14762857E+00 1.98793087E+00 1.85354046E+00 2.20260646E+00 2.24798504E+00 2.19562514E+00 2.01498349E+00 1.93731630E+00 2.25322103E+00 2.04727209E+00 2.06996138E+00 2.15548255E+00 2.04727209E+00 2.31081692E+00 2.14762857E+00 1.83957782E+00 1.81165254E+00 2.14762857E+00 1.98793087E+00 2.24798504E+00 1.91113635E+00 2.10312265E+00 2.09439600E+00 2.26892900E+00 1.94255229E+00 2.10486798E+00 2.09439600E+00 1.81165254E+00 2.11010397E+00 2.01411082E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.89368305E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.85181000E-01 1.25653100E+00 3.54858000E-01 2.50000000E-01 0.00000000E+00 1.77488000E+00 6.46810000E-01 1.52590000E-01 1.55555556E-01 3.83333333E-01 2.94070000E-01 9.28870000E-01 9.74250000E-01 0.00000000E+00 1.35000000E+00 2.17500000E+00 1.85000000E+00 6.65000000E+00 1.45000000E+00 1.15000000E+00 3.80000000E-01 3.00000000E-01 1.00000000E-01 3.83000000E-01 1.17500000E+00 1.44000000E-01 5.63230000E-01 2.17812000E+00 6.77570000E-01 1.37710000E-01 6.50000000E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.17804000E+00 9.21020000E-02 9.62830000E-01 1.66666667E-01 2.50000000E-01 5.27950000E-01 9.12740000E-02 5.35535000E-01 7.97600000E-02 2.40000000E+00 4.80000000E+00 1.50000000E+00 3.00000000E+00 5.45000000E+00 4.15000000E+00 1.70000000E+00 1.00000000E+01 1.65000000E+00 2.55000000E+00 1.18653000E+00 1.82910000E+00 6.65630000E-01 6.80000000E+00 3.50000000E+00 1.54499000E+00 1.82864000E+00 5.73840000E-01 1.20000000E+00 1.40000000E+00 1.05000000E+01 1.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+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 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 5.54929070E-01 6.14285649E+00 6.23514744E+00 0.00000000E+00 0.00000000E+00 3.59396957E+00 2.44056824E+00 2.83610365E+00 0.00000000E+00 0.00000000E+00 6.25323814E+00 3.06008709E-02 6.12404881E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.65293572E+00 6.24569831E+00 3.11516447E+00 1.48989048E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.33317067E+00 5.15976777E+00 6.07541257E+00 0.00000000E+00 0.00000000E+00 4.11516700E-01 3.90339511E+00 3.16964180E+00 3.75561907E+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 7.66639693E-01 6.12408721E+00 3.06161425E+00 3.14159400E+00 3.14159400E+00 7.08469590E-01 6.22250811E+00 3.12423320E+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 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 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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 5.81803229E+05 0.00000000E+00 7.91544157E+05 1.04308023E+06 0.00000000E+00 4.66922514E+04 6.78771368E+04 3.25969625E+03 0.00000000E+00 4.58874091E+05 6.28541240E+05 3.63097246E+04 3.61397723E+05 0.00000000E+00 3.15360051E+04 4.68930885E+04 2.09814978E+03 2.44050579E+04 1.32801250E+03 0.00000000E+00 7.44975864E+05 9.95480466E+05 6.20665997E+04 5.89818288E+05 4.24594555E+04 9.44293233E+05 0.00000000E+00 7.01803794E+05 9.24822270E+05 6.01816484E+04 5.57281136E+05 4.15766412E+04 8.82619071E+05 8.19971662E+05 0.00000000E+00 4.96707306E+04 7.18621074E+04 3.50301067E+03 3.86654993E+04 2.26273716E+03 6.58473870E+04 6.37148278E+04 3.76169105E+03 0.00000000E+00 6.82786631E+04 9.71708117E+04 4.98586848E+03 5.33379252E+04 3.25969625E+03 8.96776989E+04 8.61541883E+04 5.34045360E+03 7.51607703E+03 0.00000000E+00 4.71003287E+05 6.47841731E+05 3.69471530E+04 3.70622491E+05 2.47595516E+04 6.06829342E+05 5.74393458E+05 3.93690817E+04 5.44261042E+04 3.79876399E+05 0.00000000E+00 1.40467023E+03 2.56678134E+03 5.94667300E+01 1.03954408E+03 3.20009193E+01 2.12601181E+03 2.27577561E+03 6.63368273E+01 1.07193646E+02 1.02595236E+03 1.39982777E-01 0.00000000E+00 1.98683736E+06 2.54188684E+06 1.81087383E+05 1.58759528E+06 1.27716552E+05 2.45746558E+06 2.25370349E+06 1.90880272E+05 2.54238516E+05 1.64263766E+06 8.41065839E+03 6.02589390E+06 0.00000000E+00 4.09427581E+04 5.98885646E+04 2.82099197E+03 3.17965283E+04 1.80748014E+03 5.46147253E+04 5.30987710E+04 3.03448006E+03 4.33325458E+03 3.23283631E+04 4.90239937E+01 1.60682053E+05 2.43828624E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 6.99746810E+02 0.00000000E+00 6.93079947E+02 6.75612247E+02 0.00000000E+00 1.03606917E+02 1.06076943E+02 1.43076527E+01 0.00000000E+00 5.89183300E+02 5.85549272E+02 8.66220817E+01 4.95732238E+02 0.00000000E+00 8.51470647E+01 8.81685417E+01 1.14788417E+01 7.10161395E+01 9.13231543E+00 0.00000000E+00 7.50714425E+02 7.36907417E+02 1.13252061E+02 6.33305958E+02 9.36708259E+01 8.01323529E+02 0.00000000E+00 6.14502845E+02 5.99015525E+02 9.40505980E+01 5.19163331E+02 7.81725398E+01 6.53361429E+02 5.31102864E+02 0.00000000E+00 1.05648788E+02 1.07908863E+02 1.46638650E+01 8.83744760E+01 1.17854122E+01 1.15327881E+02 9.56748258E+01 1.50233639E+01 0.00000000E+00 1.25287818E+02 1.26919150E+02 1.76949863E+01 1.04986921E+02 1.43076527E+01 1.36131731E+02 1.12529845E+02 1.81057616E+01 2.17257828E+01 0.00000000E+00 6.29300710E+02 6.26720080E+02 9.21192136E+01 5.29252520E+02 7.54103785E+01 6.77220874E+02 5.55666448E+02 9.40124296E+01 1.11805549E+02 5.64885984E+02 0.00000000E+00 1.79702257E+01 2.06278363E+01 1.93248820E+00 1.46567808E+01 1.41762397E+00 2.09604198E+01 1.82891803E+01 2.01792524E+00 2.59456373E+00 1.53505284E+01 9.37598976E-02 0.00000000E+00 1.27682121E+03 1.22636552E+03 2.01468199E+02 1.08210555E+03 1.69194406E+02 1.34630496E+03 1.08732781E+03 2.04498832E+02 2.38716853E+02 1.16041466E+03 4.34187588E+01 2.19561270E+03 0.00000000E+00 9.59185913E+01 9.85097219E+01 1.31591746E+01 8.01410250E+01 1.05333009E+01 1.05031585E+02 8.73413012E+01 1.34932874E+01 1.63092814E+01 8.51921330E+01 1.73473071E+00 1.87626421E+02 1.20953369E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 78 81 2 78 84 2 72 75 3 60 63 7 42 45 2 42 48 2 42 51 2 33 36 11 24 27 15 15 18 19 6 9 20 6 12 20 0 3 23 174 177 2 174 180 2 168 171 3 156 159 7 138 141 2 138 144 2 138 147 2 129 132 11 120 123 15 111 114 19 102 105 20 102 108 20 273 276 2 273 279 2 267 270 3 252 255 27 252 258 27 243 246 7 225 228 34 216 219 15 207 210 19 198 201 20 198 204 20 372 375 2 372 378 2 366 369 3 351 354 27 351 357 27 342 345 7 324 327 34 315 318 15 306 309 19 297 300 20 297 303 20 471 474 2 471 477 2 465 468 3 450 453 27 450 456 27 441 444 7 423 426 34 414 417 15 405 408 19 396 399 20 396 402 20 567 570 2 567 573 2 561 564 3 549 552 7 531 534 2 531 537 2 531 540 2 522 525 11 513 516 15 504 507 19 495 498 20 495 501 20 663 666 2 663 669 2 657 660 3 645 648 7 627 630 2 627 633 2 627 636 2 618 621 11 609 612 15 600 603 19 591 594 20 591 597 20 759 762 2 759 765 2 753 756 3 741 744 38 729 732 27 729 735 27 714 717 41 705 708 15 696 699 19 687 690 20 687 693 20 858 861 2 858 864 2 852 855 3 837 840 27 837 843 27 828 831 7 810 813 34 801 804 15 792 795 19 783 786 20 783 789 20 957 960 2 957 963 2 951 954 3 936 939 27 936 942 27 927 930 7 909 912 34 900 903 15 891 894 19 882 885 20 882 888 20 1056 1059 2 1056 1062 2 1050 1053 3 1035 1038 27 1035 1041 27 1026 1029 7 1008 1011 34 999 1002 15 990 993 19 981 984 20 981 987 20 1152 1155 2 1152 1158 2 1146 1149 3 1134 1137 7 1116 1119 2 1116 1122 2 1116 1125 2 1107 1110 11 1098 1101 15 1089 1092 19 1080 1083 20 1080 1086 20 1248 1251 2 1248 1254 2 1242 1245 3 1230 1233 7 1212 1215 2 1212 1218 2 1212 1221 2 1203 1206 11 1194 1197 15 1185 1188 19 1176 1179 20 1176 1182 20 1344 1347 2 1344 1350 2 1338 1341 3 1326 1329 38 1314 1317 27 1314 1320 27 1299 1302 41 1290 1293 15 1281 1284 19 1272 1275 20 1272 1278 20 1443 1446 2 1443 1449 2 1437 1440 3 1422 1425 27 1422 1428 27 1413 1416 7 1395 1398 34 1386 1389 15 1377 1380 19 1368 1371 20 1368 1374 20 1542 1545 2 1542 1548 2 1536 1539 3 1521 1524 27 1521 1527 27 1512 1515 7 1494 1497 34 1485 1488 15 1476 1479 19 1467 1470 20 1467 1473 20 1641 1644 2 1641 1647 2 1635 1638 3 1620 1623 27 1620 1626 27 1611 1614 7 1593 1596 34 1584 1587 15 1575 1578 19 1566 1569 20 1566 1572 20 1737 1740 2 1737 1743 2 1731 1734 3 1719 1722 7 1701 1704 2 1701 1707 2 1701 1710 2 1692 1695 11 1683 1686 15 1674 1677 19 1665 1668 20 1665 1671 20 1833 1836 2 1833 1839 2 1827 1830 3 1815 1818 7 1797 1800 2 1797 1803 2 1797 1806 2 1788 1791 11 1779 1782 15 1770 1773 19 1761 1764 20 1761 1767 20 1929 1932 2 1929 1935 2 1923 1926 3 1911 1914 38 1899 1902 27 1899 1905 27 1884 1887 41 1875 1878 15 1866 1869 19 1857 1860 20 1857 1863 20 2031 2034 2 2031 2037 2 2025 2028 19 2010 2013 27 2010 2016 27 2001 2004 7 1986 1989 7 1971 1974 15 1962 1965 19 1953 1956 19 1953 1959 19 2130 2133 2 2130 2136 2 2124 2127 3 2109 2112 27 2109 2115 27 2100 2103 7 2082 2085 34 2073 2076 15 2064 2067 19 2055 2058 20 2055 2061 20 2229 2232 2 2229 2235 2 2223 2226 3 2208 2211 27 2208 2214 27 2199 2202 7 2181 2184 34 2172 2175 15 2163 2166 19 2154 2157 20 2154 2160 20 2334 2337 23 2325 2328 2 2325 2331 2 2319 2322 3 2307 2310 38 2295 2298 27 2295 2301 27 2280 2283 41 2271 2274 15 2262 2265 19 2253 2256 20 2253 2259 20 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 87 90 1 72 78 4 72 87 5 66 69 6 60 66 8 54 57 6 54 60 8 39 42 9 39 54 10 33 39 12 30 33 13 30 66 14 24 30 16 24 78 17 21 24 18 15 21 18 15 72 4 6 15 21 3 6 22 183 186 1 168 174 4 168 183 5 162 165 6 156 162 8 150 153 6 150 156 8 135 138 9 135 150 10 129 135 12 126 129 13 126 162 14 120 126 16 120 174 17 117 120 18 111 117 18 111 168 4 102 111 21 99 102 24 90 93 25 90 96 25 90 99 1 282 285 1 267 273 4 267 282 5 261 264 26 249 252 28 249 261 29 243 249 30 237 240 6 237 243 8 234 237 31 234 264 32 231 234 33 225 231 35 222 225 36 222 264 37 216 222 16 216 273 17 213 216 18 207 213 18 207 267 4 198 207 21 195 198 24 186 189 25 186 192 25 186 195 1 381 384 1 366 372 4 366 381 5 360 363 26 348 351 28 348 360 29 342 348 30 336 339 6 336 342 8 333 336 31 333 363 32 330 333 33 324 330 35 321 324 36 321 363 37 315 321 16 315 372 17 312 315 18 306 312 18 306 366 4 297 306 21 294 297 24 285 288 25 285 291 25 285 294 1 480 483 1 465 471 4 465 480 5 459 462 26 447 450 28 447 459 29 441 447 30 435 438 6 435 441 8 432 435 31 432 462 32 429 432 33 423 429 35 420 423 36 420 462 37 414 420 16 414 471 17 411 414 18 405 411 18 405 465 4 396 405 21 393 396 24 384 387 25 384 390 25 384 393 1 576 579 1 561 567 4 561 576 5 555 558 6 549 555 8 543 546 6 543 549 8 528 531 9 528 543 10 522 528 12 519 522 13 519 555 14 513 519 16 513 567 17 510 513 18 504 510 18 504 561 4 495 504 21 492 495 24 483 486 25 483 489 25 483 492 1 672 675 1 657 663 4 657 672 5 651 654 6 645 651 8 639 642 6 639 645 8 624 627 9 624 639 10 618 624 12 615 618 13 615 651 14 609 615 16 609 663 17 606 609 18 600 606 18 600 657 4 591 600 21 588 591 24 579 582 25 579 585 25 579 588 1 768 771 1 753 759 4 753 768 5 747 750 26 741 747 39 738 741 39 726 729 28 726 738 29 723 726 40 723 750 32 720 723 33 714 720 42 711 714 43 711 750 37 705 711 16 705 759 17 702 705 18 696 702 18 696 753 4 687 696 21 684 687 24 675 678 25 675 681 25 675 684 1 867 870 1 852 858 4 852 867 5 846 849 26 834 837 28 834 846 29 828 834 30 822 825 6 822 828 8 819 822 31 819 849 32 816 819 33 810 816 35 807 810 36 807 849 37 801 807 16 801 858 17 798 801 18 792 798 18 792 852 4 783 792 21 780 783 24 771 774 25 771 777 25 771 780 1 966 969 1 951 957 4 951 966 5 945 948 26 933 936 28 933 945 29 927 933 30 921 924 6 921 927 8 918 921 31 918 948 32 915 918 33 909 915 35 906 909 36 906 948 37 900 906 16 900 957 17 897 900 18 891 897 18 891 951 4 882 891 21 879 882 24 870 873 25 870 876 25 870 879 1 1065 1068 1 1050 1056 4 1050 1065 5 1044 1047 26 1032 1035 28 1032 1044 29 1026 1032 30 1020 1023 6 1020 1026 8 1017 1020 31 1017 1047 32 1014 1017 33 1008 1014 35 1005 1008 36 1005 1047 37 999 1005 16 999 1056 17 996 999 18 990 996 18 990 1050 4 981 990 21 978 981 24 969 972 25 969 975 25 969 978 1 1161 1164 1 1146 1152 4 1146 1161 5 1140 1143 6 1134 1140 8 1128 1131 6 1128 1134 8 1113 1116 9 1113 1128 10 1107 1113 12 1104 1107 13 1104 1140 14 1098 1104 16 1098 1152 17 1095 1098 18 1089 1095 18 1089 1146 4 1080 1089 21 1077 1080 24 1068 1071 25 1068 1074 25 1068 1077 1 1257 1260 1 1242 1248 4 1242 1257 5 1236 1239 6 1230 1236 8 1224 1227 6 1224 1230 8 1209 1212 9 1209 1224 10 1203 1209 12 1200 1203 13 1200 1236 14 1194 1200 16 1194 1248 17 1191 1194 18 1185 1191 18 1185 1242 4 1176 1185 21 1173 1176 24 1164 1167 25 1164 1170 25 1164 1173 1 1353 1356 1 1338 1344 4 1338 1353 5 1332 1335 26 1326 1332 39 1323 1326 39 1311 1314 28 1311 1323 29 1308 1311 40 1308 1335 32 1305 1308 33 1299 1305 42 1296 1299 43 1296 1335 37 1290 1296 16 1290 1344 17 1287 1290 18 1281 1287 18 1281 1338 4 1272 1281 21 1269 1272 24 1260 1263 25 1260 1266 25 1260 1269 1 1452 1455 1 1437 1443 4 1437 1452 5 1431 1434 26 1419 1422 28 1419 1431 29 1413 1419 30 1407 1410 6 1407 1413 8 1404 1407 31 1404 1434 32 1401 1404 33 1395 1401 35 1392 1395 36 1392 1434 37 1386 1392 16 1386 1443 17 1383 1386 18 1377 1383 18 1377 1437 4 1368 1377 21 1365 1368 24 1356 1359 25 1356 1362 25 1356 1365 1 1551 1554 1 1536 1542 4 1536 1551 5 1530 1533 26 1518 1521 28 1518 1530 29 1512 1518 30 1506 1509 6 1506 1512 8 1503 1506 31 1503 1533 32 1500 1503 33 1494 1500 35 1491 1494 36 1491 1533 37 1485 1491 16 1485 1542 17 1482 1485 18 1476 1482 18 1476 1536 4 1467 1476 21 1464 1467 24 1455 1458 25 1455 1461 25 1455 1464 1 1650 1653 1 1635 1641 4 1635 1650 5 1629 1632 26 1617 1620 28 1617 1629 29 1611 1617 30 1605 1608 6 1605 1611 8 1602 1605 31 1602 1632 32 1599 1602 33 1593 1599 35 1590 1593 36 1590 1632 37 1584 1590 16 1584 1641 17 1581 1584 18 1575 1581 18 1575 1635 4 1566 1575 21 1563 1566 24 1554 1557 25 1554 1560 25 1554 1563 1 1746 1749 1 1731 1737 4 1731 1746 5 1725 1728 6 1719 1725 8 1713 1716 6 1713 1719 8 1698 1701 9 1698 1713 10 1692 1698 12 1689 1692 13 1689 1725 14 1683 1689 16 1683 1737 17 1680 1683 18 1674 1680 18 1674 1731 4 1665 1674 21 1662 1665 24 1653 1656 25 1653 1659 25 1653 1662 1 1842 1845 1 1827 1833 4 1827 1842 5 1821 1824 6 1815 1821 8 1809 1812 6 1809 1815 8 1794 1797 9 1794 1809 10 1788 1794 12 1785 1788 13 1785 1821 14 1779 1785 16 1779 1833 17 1776 1779 18 1770 1776 18 1770 1827 4 1761 1770 21 1758 1761 24 1749 1752 25 1749 1755 25 1749 1758 1 1938 1941 1 1923 1929 4 1923 1938 5 1917 1920 26 1911 1917 39 1908 1911 39 1896 1899 28 1896 1908 29 1893 1896 40 1893 1920 32 1890 1893 33 1884 1890 42 1881 1884 43 1881 1920 37 1875 1881 16 1875 1929 17 1872 1875 18 1866 1872 18 1866 1923 4 1857 1866 21 1854 1857 24 1845 1848 25 1845 1851 25 1845 1854 1 2040 2043 1 2025 2031 17 2025 2040 18 2019 2022 26 2007 2010 28 2007 2019 29 2001 2007 30 1995 1998 6 1995 2001 8 1992 1995 31 1992 2022 32 1986 1992 44 1980 1983 45 1980 1986 46 1977 1980 36 1977 2022 37 1971 1977 16 1971 2031 17 1968 1971 18 1962 1968 18 1962 2025 17 1953 1962 17 1950 1953 18 1941 1944 25 1941 1947 25 1941 1950 1 2139 2142 1 2124 2130 4 2124 2139 5 2118 2121 26 2106 2109 28 2106 2118 29 2100 2106 30 2094 2097 6 2094 2100 8 2091 2094 31 2091 2121 32 2088 2091 33 2082 2088 35 2079 2082 36 2079 2121 37 2073 2079 16 2073 2130 17 2070 2073 18 2064 2070 18 2064 2124 4 2055 2064 21 2052 2055 24 2043 2046 25 2043 2049 25 2043 2052 1 2238 2241 1 2223 2229 4 2223 2238 5 2217 2220 26 2205 2208 28 2205 2217 29 2199 2205 30 2193 2196 6 2193 2199 8 2190 2193 31 2190 2220 32 2187 2190 33 2181 2187 35 2178 2181 36 2178 2220 37 2172 2178 16 2172 2229 17 2169 2172 18 2163 2169 18 2163 2223 4 2154 2163 21 2151 2154 24 2142 2145 25 2142 2148 25 2142 2151 1 2319 2325 4 2319 2334 47 2313 2316 26 2307 2313 39 2304 2307 39 2292 2295 28 2292 2304 29 2289 2292 40 2289 2316 32 2286 2289 33 2280 2286 42 2277 2280 43 2277 2316 37 2271 2277 16 2271 2325 17 2268 2271 18 2262 2268 18 2262 2319 4 2253 2262 21 2250 2253 24 2241 2244 25 2241 2247 25 2241 2250 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 81 78 84 3 75 72 78 5 75 72 87 6 72 78 81 7 72 78 84 7 63 60 66 9 54 60 63 9 48 42 51 3 45 42 48 3 45 42 51 3 39 42 45 13 39 42 48 13 39 42 51 13 36 33 39 16 30 33 36 21 27 24 30 25 27 24 78 26 24 78 81 30 24 78 84 30 21 24 27 32 18 15 21 35 18 15 72 36 15 72 75 5 12 6 15 39 9 6 12 40 9 6 15 39 6 15 18 41 3 6 9 44 3 6 12 44 0 3 6 46 177 174 180 3 171 168 174 5 171 168 183 6 168 174 177 7 168 174 180 7 159 156 162 9 150 156 159 9 144 138 147 3 141 138 144 3 141 138 147 3 135 138 141 13 135 138 144 13 135 138 147 13 132 129 135 16 126 129 132 21 123 120 126 25 123 120 174 26 120 174 177 30 120 174 180 30 117 120 123 32 114 111 117 35 114 111 168 36 111 168 171 5 108 102 111 39 105 102 108 40 105 102 111 39 102 111 114 41 99 102 105 47 99 102 108 47 276 273 279 3 270 267 273 5 270 267 282 6 267 273 276 7 267 273 279 7 255 252 258 51 249 252 255 53 249 252 258 53 246 243 249 55 237 243 246 9 228 225 231 65 222 225 228 68 219 216 222 25 219 216 273 26 216 273 276 30 216 273 279 30 213 216 219 32 210 207 213 35 210 207 267 36 207 267 270 5 204 198 207 39 201 198 204 40 201 198 207 39 198 207 210 41 195 198 201 47 195 198 204 47 375 372 378 3 369 366 372 5 369 366 381 6 366 372 375 7 366 372 378 7 354 351 357 51 348 351 354 53 348 351 357 53 345 342 348 55 336 342 345 9 327 324 330 65 321 324 327 68 318 315 321 25 318 315 372 26 315 372 375 30 315 372 378 30 312 315 318 32 309 306 312 35 309 306 366 36 306 366 369 5 303 297 306 39 300 297 303 40 300 297 306 39 297 306 309 41 294 297 300 47 294 297 303 47 474 471 477 3 468 465 471 5 468 465 480 6 465 471 474 7 465 471 477 7 453 450 456 51 447 450 453 53 447 450 456 53 444 441 447 55 435 441 444 9 426 423 429 65 420 423 426 68 417 414 420 25 417 414 471 26 414 471 474 30 414 471 477 30 411 414 417 32 408 405 411 35 408 405 465 36 405 465 468 5 402 396 405 39 399 396 402 40 399 396 405 39 396 405 408 41 393 396 399 47 393 396 402 47 570 567 573 3 564 561 567 5 564 561 576 6 561 567 570 7 561 567 573 7 552 549 555 9 543 549 552 9 537 531 540 3 534 531 537 3 534 531 540 3 528 531 534 13 528 531 537 13 528 531 540 13 525 522 528 16 519 522 525 21 516 513 519 25 516 513 567 26 513 567 570 30 513 567 573 30 510 513 516 32 507 504 510 35 507 504 561 36 504 561 564 5 501 495 504 39 498 495 501 40 498 495 504 39 495 504 507 41 492 495 498 47 492 495 501 47 666 663 669 3 660 657 663 5 660 657 672 6 657 663 666 7 657 663 669 7 648 645 651 9 639 645 648 9 633 627 636 3 630 627 633 3 630 627 636 3 624 627 630 13 624 627 633 13 624 627 636 13 621 618 624 16 615 618 621 21 612 609 615 25 612 609 663 26 609 663 666 30 609 663 669 30 606 609 612 32 603 600 606 35 603 600 657 36 600 657 660 5 597 591 600 39 594 591 597 40 594 591 600 39 591 600 603 41 588 591 594 47 588 591 597 47 762 759 765 3 756 753 759 5 756 753 768 6 753 759 762 7 753 759 765 7 744 741 747 74 738 741 744 74 732 729 735 51 726 729 732 53 726 729 735 53 717 714 720 82 711 714 717 85 708 705 711 25 708 705 759 26 705 759 762 30 705 759 765 30 702 705 708 32 699 696 702 35 699 696 753 36 696 753 756 5 693 687 696 39 690 687 693 40 690 687 696 39 687 696 699 41 684 687 690 47 684 687 693 47 861 858 864 3 855 852 858 5 855 852 867 6 852 858 861 7 852 858 864 7 840 837 843 51 834 837 840 53 834 837 843 53 831 828 834 55 822 828 831 9 813 810 816 65 807 810 813 68 804 801 807 25 804 801 858 26 801 858 861 30 801 858 864 30 798 801 804 32 795 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2121 64 2082 2079 2121 66 2082 2088 2091 67 2079 2073 2130 20 2079 2082 2088 69 2079 2121 2091 70 2079 2121 2118 71 2073 2079 2082 72 2073 2079 2121 73 2073 2130 2124 29 2070 2064 2124 31 2070 2073 2079 33 2070 2073 2130 34 2064 2070 2073 37 2064 2124 2130 38 2064 2124 2139 4 2055 2064 2070 42 2055 2064 2124 43 2052 2055 2064 48 2049 2043 2052 1 2046 2043 2049 49 2046 2043 2052 1 2043 2052 2055 50 2238 2241 2244 1 2238 2241 2247 1 2238 2241 2250 2 2229 2223 2238 4 2223 2238 2241 8 2208 2205 2217 52 2205 2217 2220 54 2199 2205 2208 56 2199 2205 2217 57 2196 2193 2199 10 2193 2190 2220 58 2193 2199 2205 59 2190 2193 2196 60 2190 2193 2199 61 2190 2220 2217 62 2187 2190 2193 63 2187 2190 2220 64 2181 2178 2220 66 2181 2187 2190 67 2178 2172 2229 20 2178 2181 2187 69 2178 2220 2190 70 2178 2220 2217 71 2172 2178 2181 72 2172 2178 2220 73 2172 2229 2223 29 2169 2163 2223 31 2169 2172 2178 33 2169 2172 2229 34 2163 2169 2172 37 2163 2223 2229 38 2163 2223 2238 4 2154 2163 2169 42 2154 2163 2223 43 2151 2154 2163 48 2148 2142 2151 1 2145 2142 2148 49 2145 2142 2151 1 2142 2151 2154 50 2325 2319 2334 100 2307 2313 2316 75 2304 2307 2313 76 2295 2292 2304 52 2292 2289 2316 77 2292 2304 2307 78 2289 2292 2295 79 2289 2292 2304 80 2289 2316 2313 62 2286 2289 2292 81 2286 2289 2316 64 2280 2277 2316 83 2280 2286 2289 84 2277 2271 2325 20 2277 2280 2286 86 2277 2316 2289 70 2277 2316 2313 71 2271 2277 2280 87 2271 2277 2316 73 2271 2325 2319 29 2268 2262 2319 31 2268 2271 2277 33 2268 2271 2325 34 2262 2268 2271 37 2262 2319 2325 38 2262 2319 2334 100 2253 2262 2268 42 2253 2262 2319 43 2250 2253 2262 48 2247 2241 2250 1 2244 2241 2247 49 2244 2241 2250 1 2241 2250 2253 50 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 84 78 72 87 4 84 78 -72 87 5 81 78 72 87 4 81 78 -72 87 5 75 72 78 81 9 75 72 78 84 9 75 72 87 90 10 63 60 66 69 15 57 54 60 63 15 51 42 39 54 5 48 42 39 54 5 45 42 39 54 5 39 54 60 63 15 36 33 30 66 17 36 33 39 42 18 36 33 39 54 18 33 39 42 45 20 33 39 -42 45 21 33 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