/usr/share/gromacs/top/refi_aa.dat is in gromacs-data 5.0.2-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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# Modified 980924 by Adam Kirrander to include some hydrogen-angles
#
# Modified 980930 by Adam Kirrander changing distances and angles of
# trp,his,phe and tyr rings to engh-hubers that have been lsq-fitted
# into a consistent flat structure.
#
# 981007
# Corrected phe,tyr and his. e.g. some distances were miltply defined (CG-CD2)
#
# 981012
# Changed the name of CD1 to CD in Ile to be consistent with gromacs
#
.bonds_angles t 955 72
residue ALA
bond_distance N C- 1.329 0.02
bond_distance CA N 1.458 0.02
bond_distance CB CA 1.521 0.02
bond_distance C CA 1.525 0.02
bond_distance O C 1.231 0.02
bond_angle N C- CA- 116.200 2.0
bond_angle CA N C- 121.700 2.0
bond_angle CB CA N 110.400 2.0
bond_angle C CA N 111.200 2.0
bond_angle C CA CB 110.200 2.0
bond_angle O C CA 120.800 2.0
bond_angle O C N+ 123.000 2.0
# Peptide-unit
bond_angle H N C- 123.300 2.0
bond_angle H N CA 115.000 2.0
# end
torsion_flexible N C- CA- N- 180.000 20.
torsion_fixed CA N C- CA- 180.000 2.0
torsion_fixed N CA C CB -123.000 2.0
torsion_flexible C CA N C- 180.000 20.
torsion_fixed CA C N+ O 180.000 2.0
residue ARG
bond_distance N C- 1.329 0.02
bond_distance CA N 1.458 0.02
bond_distance CB CA 1.530 0.02
bond_distance CG CB 1.520 0.02
bond_distance CD CG 1.520 0.02
bond_distance NE CD 1.460 0.02
bond_distance CZ NE 1.329 0.02
bond_distance NH2 CZ 1.326 0.02
bond_distance NH1 CZ 1.326 0.02
bond_distance C CA 1.525 0.02
bond_distance O C 1.231 0.02
bond_angle N C- CA- 116.200 2.0
bond_angle CA N C- 121.700 2.0
bond_angle CB CA N 110.500 2.0
bond_angle CG CB CA 114.100 2.0
bond_angle CD CG CB 111.300 2.0
bond_angle NE CD CG 112.000 2.0
bond_angle CZ NE CD 124.200 2.0
bond_angle NH2 CZ NE 120.000 2.0
bond_angle NH1 CZ NE 120.000 2.0
bond_angle NH1 CZ NH2 120.000 2.0
bond_angle C CA N 111.200 2.0
bond_angle C CA CB 110.200 2.0
bond_angle O C CA 120.800 2.0
bond_angle O C N+ 123.000 2.0
# Peptide-unit
bond_angle H N C- 123.300 2.0
bond_angle H N CA 115.000 2.0
# end
torsion_flexible N C- CA- N- 180.000 20.
torsion_fixed CA N C- CA- 180.000 2.0
torsion_fixed N CA C CB -123.000 2.0
torsion_flexible CG CB CA N 180.000 20.
torsion_flexible CD CG CB CA 180.000 20.
torsion_flexible NE CD CG CB 180.000 20.
torsion_flexible CZ NE CD CG 180.000 20.
torsion_fixed NE CZ NH1 NH2 180.000 2.0
torsion_fixed NH1 CZ NE CD 0.000 2.0
torsion_flexible C CA N C- 180.000 20.
torsion_fixed CA C N+ O 180.000 2.0
residue ASN
bond_distance N C- 1.329 0.02
bond_distance CA N 1.458 0.02
bond_distance CB CA 1.530 0.02
bond_distance CG CB 1.516 0.02
bond_distance OD1 CG 1.231 0.02
bond_distance ND2 CG 1.328 0.02
bond_distance C CA 1.525 0.02
bond_distance O C 1.231 0.02
bond_angle N C- CA- 116.200 2.0
bond_angle CA N C- 121.700 2.0
bond_angle CB CA N 110.500 2.0
bond_angle CG CB CA 112.600 2.0
bond_angle OD1 CG CB 120.800 2.0
bond_angle ND2 CG CB 116.400 2.0
bond_angle ND2 CG OD1 122.800 2.0
bond_angle C CA N 111.200 2.0
bond_angle C CA CB 110.200 2.0
bond_angle O C CA 120.800 2.0
bond_angle O C N+ 123.000 2.0
# Peptide-unit
bond_angle H N C- 123.300 2.0
bond_angle H N CA 115.000 2.0
# end
torsion_flexible N C- CA- N- 180.000 20.
torsion_fixed CA N C- CA- 180.000 2.0
torsion_fixed N CA C CB -123.000 2.0
torsion_flexible CG CB CA N 180.000 20.
torsion_fixed CB CG ND2 OD1 180.000 2.0
torsion_flexible ND2 CG CB CA 0.000 20.
torsion_flexible C CA N C- 180.000 20.
torsion_fixed CA C N+ O 180.000 2.0
residue ASP
bond_distance N C- 1.329 0.02
bond_distance CA N 1.458 0.02
bond_distance CB CA 1.530 0.02
bond_distance CG CB 1.516 0.02
bond_distance OD1 CG 1.249 0.02
bond_distance OD2 CG 1.249 0.02
bond_distance C CA 1.525 0.02
bond_distance O C 1.231 0.02
bond_angle N C- CA- 116.200 2.0
bond_angle CA N C- 121.700 2.0
bond_angle CB CA N 110.500 2.0
bond_angle CG CB CA 112.600 2.0
bond_angle OD1 CG CB 118.400 2.0
bond_angle OD2 CG CB 118.400 2.0
bond_angle OD2 CG OD1 123.200 2.0
bond_angle C CA N 111.200 2.0
bond_angle O C CA 120.800 2.0
bond_angle C CA CB 110.200 2.0
bond_angle O C N+ 123.000 2.0
# Peptide-unit
bond_angle H N C- 123.300 2.0
bond_angle H N CA 115.000 2.0
# end
torsion_flexible N C- CA- N- 180.000 20.
torsion_fixed CA N C- CA- 180.000 2.0
torsion_fixed N CA C CB -123.000 2.0
torsion_flexible CG CB CA N 180.000 20.
torsion_fixed CB CG OD2 OD1 180.000 2.0
torsion_flexible OD2 CG CB CA 0.000 20.
torsion_flexible C CA N C- 180.000 20.
torsion_fixed CA C N+ O 180.000 2.0
residue CSH
bond_distance N C- 1.329 0.02
bond_distance CA N 1.458 0.02
bond_distance CB CA 1.530 0.02
bond_distance SG CB 1.808 0.02
bond_distance C CA 1.525 0.02
bond_distance O C 1.231 0.02
bond_angle N C- CA- 116.200 2.0
bond_angle CA N C- 121.700 2.0
bond_angle CB CA N 110.500 2.0
bond_angle SG CB CA 114.400 2.0
bond_angle C CA N 111.200 2.0
bond_angle C CA CB 110.200 2.0
bond_angle O C CA 120.800 2.0
bond_angle O C N+ 123.000 2.0
# Peptide-unit
bond_angle H N C- 123.300 2.0
bond_angle H N CA 115.000 2.0
# end
torsion_flexible N C- CA- N- 180.000 20.
torsion_fixed CA N C- CA- 180.000 2.0
torsion_fixed N CA C CB -123.000 2.0
torsion_flexible SG CB CA N 180.000 20.
torsion_flexible C CA N C- 180.000 20.
torsion_fixed CA C N+ O 180.000 2.0
residue CYS
bond_distance N C- 1.329 0.02
bond_distance CA N 1.458 0.02
bond_distance CB CA 1.530 0.02
bond_distance SG CB 1.822 0.02
bond_distance SGZ SG 2.030 0.02
bond_distance CBZ SGZ 1.822 0.02
bond_distance CAZ CBZ 1.530 0.02
bond_distance C CA 1.525 0.02
bond_distance O C 1.231 0.02
bond_angle N C- CA- 116.200 2.0
bond_angle CA N C- 121.700 2.0
bond_angle CB CA N 110.500 2.0
bond_angle SG CB CA 114.400 2.0
bond_angle SGZ SG CB 103.800 2.0
bond_angle CBZ SGZ SG 103.800 2.0
bond_angle CAZ CBZ SGZ 114.400 2.0
bond_angle C CA N 111.200 2.0
bond_angle C CA CB 110.200 2.0
bond_angle O C CA 120.800 2.0
bond_angle O C N+ 123.000 2.0
# Peptide-unit
bond_angle H N C- 123.300 2.0
bond_angle H N CA 115.000 2.0
# end
torsion_fixed CA N C- CA- 180.000 2.0
torsion_fixed N CA C CB -123.000 2.0
torsion_flexible SG CB CA N 180.000 20.
torsion_flexible SGZ SG CB CA 0.000 20.
torsion_flexible CBZ SGZ SG CB 0.000 20.
torsion_flexible CAZ CBZ SGZ SG 0.000 20.
torsion_flexible C CA N C- 180.000 20.
torsion_fixed CA C N+ O 180.000 2.0
residue GLN
bond_distance N C- 1.329 0.02
bond_distance CA N 1.458 0.02
bond_distance CB CA 1.530 0.02
bond_distance CG CB 1.520 0.02
bond_distance CD CG 1.516 0.02
bond_distance OE1 CD 1.231 0.02
bond_distance NE2 CD 1.328 0.02
bond_distance C CA 1.525 0.02
bond_distance O C 1.231 0.02
bond_angle N C- CA- 116.200 2.0
bond_angle CA N C- 121.700 2.0
bond_angle CB CA N 110.500 2.0
bond_angle CG CB CA 114.100 2.0
bond_angle CD CG CB 112.600 2.0
bond_angle OE1 CD CG 120.800 2.0
bond_angle NE2 CD CG 126.400 2.0
bond_angle NE2 CD OE1 112.800 2.0
bond_angle C CA N 111.200 2.0
bond_angle C CA CB 110.200 2.0
bond_angle O C CA 120.800 2.0
bond_angle O C N+ 123.000 2.0
# Peptide-unit
bond_angle H N C- 123.300 2.0
bond_angle H N CA 115.000 2.0
# end
torsion_flexible N C- CA- N- 180.000 20.
torsion_fixed CA N C- CA- 180.000 2.0
torsion_fixed N CA C CB -123.000 2.0
torsion_flexible CG CB CA N 180.000 20.
torsion_flexible CD CG CB CA 180.000 20.
torsion_fixed CG CD NE2 OE1 180.000 2.0
torsion_flexible NE2 CD CG CB 0.000 20.
torsion_flexible C CA N C- 180.000 20.
torsion_fixed CA C N+ O 180.000 2.0
residue GLU
bond_distance N C- 1.329 0.02
bond_distance CA N 1.458 0.02
bond_distance CB CA 1.530 0.02
bond_distance CG CB 1.520 0.02
bond_distance CD CG 1.516 0.02
bond_distance OE1 CD 1.249 0.02
bond_distance OE2 CD 1.249 0.02
bond_distance C CA 1.525 0.02
bond_distance O C 1.231 0.02
bond_angle N C- CA- 116.200 2.0
bond_angle CA N C- 121.700 2.0
bond_angle CB CA N 110.500 2.0
bond_angle CG CB CA 114.100 2.0
bond_angle CD CG CB 112.600 2.0
bond_angle OE1 CD CG 118.400 2.0
bond_angle OE2 CD CG 118.400 2.0
bond_angle OE2 CD OE1 123.200 2.0
bond_angle C CA N 111.200 2.0
bond_angle O C CA 120.800 2.0
bond_angle C CA CB 110.200 2.0
bond_angle O C N+ 123.000 2.0
# Peptide-unit
bond_angle H N C- 123.300 2.0
bond_angle H N CA 115.000 2.0
# end
torsion_flexible N C- CA- N- 180.000 20.
torsion_fixed CA N C- CA- 180.000 2.0
torsion_fixed N CA C CB -123.000 2.0
torsion_flexible CG CB CA N 180.000 20.
torsion_flexible CD CG CB CA 180.000 20.
torsion_fixed CG CD OE2 OE1 180.000 2.0
torsion_flexible OE2 CD CG CB 0.000 20.
torsion_flexible C CA N C- 180.000 20.
torsion_fixed CA C N+ O 180.000 2.0
residue GLY
bond_distance N C- 1.329 0.02
bond_distance CA N 1.451 0.02
bond_distance C CA 1.525 0.02
bond_distance O C 1.231 0.02
bond_angle N C- CA- 116.200 2.0
bond_angle CA N C- 121.700 2.0
bond_angle C CA N 111.200 2.0
bond_angle O C CA 120.800 2.0
bond_angle C CA CB 110.200 2.0
bond_angle O C N+ 123.000 2.0
# Peptide-unit
bond_angle H N C- 123.300 2.0
bond_angle H N CA 115.000 2.0
# end
torsion_flexible N C- CA- N- 180.000 20.
torsion_fixed CA N C- CA- 180.000 2.0
torsion_flexible C CA N C- 180.000 20.
torsion_fixed CA C N+ O 180.000 2.0
residue HIS
bond_distance N C- 1.329 0.02
bond_distance CA N 1.458 0.02
bond_distance CB CA 1.530 0.02
bond_distance CG CB 1.549 0.02
#bond_distance CD2 CG 1.354 0.02
bond_distance CD2 CG 1.3599 0.02
#bond_distance ND1 CG 1.378 0.02
bond_distance ND1 CG 1.3819 0.02
#bond_distance CE1 ND1 1.321 0.02
bond_distance CE1 ND1 1.3210 0.02
#bond_distance NE2 CE1 1.321 0.02
bond_distance NE2 CE1 1.3140 0.02
#bond_distance CD2 NE2 1.374 0.02
bond_distance CD2 NE2 1.3746 0.02
bond_distance C CA 1.525 0.02
bond_distance O C 1.231 0.02
bond_angle N C- CA- 116.200 2.0
bond_angle CA N C- 121.700 2.0
bond_angle CB CA N 110.500 2.0
bond_angle CG CB CA 113.800 2.0
#bond_angle CD2 CG CB 131.200 2.0
bond_angle CD2 CG CB 131.360 2.0
bond_angle ND1 CG CB 122.700 2.0
#bond_angle ND1 CG CD2 106.100 2.0
bond_angle ND1 CG CD2 105.940 2.0
#bond_angle CE1 ND1 CG 109.300 2.0
bond_angle CE1 ND1 CG 109.340 2.0
#bond_angle NE2 CE1 ND1 108.400 2.0
bond_angle NE2 CE1 ND1 108.510 2.0
#bond_angle CD2 NE2 CE1 109.000 2.0
bond_angle CD2 NE2 CE1 109.330 2.0
#bond_angle CG CD2 NE2 107.200 2.0
bond_angle CG CD2 NE2 106.880 2.0
bond_angle C CA N 111.200 2.0
bond_angle C CA CB 110.200 2.0
bond_angle O C CA 120.800 2.0
bond_angle O C N+ 123.000 2.0
# Peptide-unit
bond_angle H N C- 123.300 2.0
bond_angle H N CA 115.000 2.0
# end
# Hydrogens on the 5-ring
bond_angle HE1 CE1 ND1 125.745 2.0
bond_angle HE1 CE1 NE2 125.745 2.0
bond_angle HE2 NE2 CE1 125.335 2.0
bond_angle HE2 NE2 CD2 125.335 2.0
bond_angle HD2 CD2 CG 126.560 2.0
bond_angle HD2 CD2 NE2 126.560 2.0
# end
torsion_flexible N C- CA- N- 180.000 20.
torsion_fixed CA N C- CA- 180.000 2.0
torsion_fixed N CA C CB -123.000 2.0
torsion_flexible CG CB CA N 180.000 20.
torsion_fixed CB CG ND1 CD2 180.000 2.0
torsion_flexible ND1 CG CB CA 0.000 20.
torsion_fixed CE1 ND1 CG CB 180.000 2.0
torsion_fixed NE2 CE1 ND1 CG 0.000 2.0
torsion_fixed CD2 NE2 CE1 ND1 0.000 2.0
torsion_fixed CG CD2 NE2 CE1 0.000 2.0
torsion_flexible C CA N C- 180.000 20.
torsion_fixed CA C N+ O 180.000 2.0
residue ILE
bond_distance N C- 1.329 0.02
bond_distance CA N 1.458 0.02
bond_distance CB CA 1.540 0.02
bond_distance CG2 CB 1.521 0.02
bond_distance CG1 CB 1.530 0.02
bond_distance CD CG1 1.513 0.02
bond_distance C CA 1.525 0.02
bond_distance O C 1.231 0.02
bond_angle N C- CA- 116.200 2.0
bond_angle CA N C- 121.700 2.0
bond_angle CB CA N 111.500 2.0
bond_angle CG2 CB CA 110.500 2.0
bond_angle CG1 CB CA 110.400 2.0
bond_angle CG1 CB CG2 110.400 2.0
bond_angle CD CG1 CB 113.800 2.0
bond_angle C CA N 111.200 2.0
bond_angle C CA CB 110.200 2.0
bond_angle O C CA 120.800 2.0
bond_angle O C N+ 123.000 2.0
# Peptide-unit
bond_angle H N C- 123.300 2.0
bond_angle H N CA 115.000 2.0
# end
torsion_flexible N C- CA- N- 180.000 20.
torsion_fixed CA N C- CA- 180.000 2.0
torsion_fixed N CA C CB -122.000 2.0
torsion_fixed CA CB CG1 CG2 -123.000 2.0
torsion_flexible CG1 CB CA N 180.000 20.
torsion_flexible CD CG1 CB CA 180.000 20.
torsion_flexible C CA N C- 180.000 20.
torsion_fixed CA C N+ O 180.000 2.0
residue LEU
bond_distance N C- 1.329 0.02
bond_distance CA N 1.458 0.02
bond_distance CB CA 1.530 0.02
bond_distance CG CB 1.530 0.02
bond_distance CD1 CG 1.521 0.02
bond_distance CD2 CG 1.521 0.02
bond_distance C CA 1.525 0.02
bond_distance O C 1.231 0.02
bond_angle N C- CA- 116.200 2.0
bond_angle CA N C- 121.200 2.0
bond_angle CB CA N 110.500 2.0
bond_angle CG CB CA 116.300 2.0
bond_angle CD1 CG CB 110.700 2.0
bond_angle CD2 CG CB 110.700 2.0
bond_angle CD2 CG CD1 110.700 2.0
bond_angle C CA N 111.200 2.0
bond_angle C CA CB 110.200 2.0
bond_angle O C CA 120.800 2.0
bond_angle O C N+ 123.000 2.0
# Peptide-unit
bond_angle H N C- 123.300 2.0
bond_angle H N CA 115.500 2.0
# end
torsion_flexible N C- CA- N- 180.000 20.
torsion_fixed CA N C- CA- 180.000 2.0
torsion_fixed N CA C CB -123.000 2.0
torsion_flexible CG CB CA N 180.000 20.
torsion_fixed CB CG CD2 CD1 -123.000 2.0
torsion_flexible CD2 CG CB CA 180.000 20.
torsion_flexible C CA N C- 180.000 20.
torsion_fixed CA C N+ O 180.000 2.0
residue LYS
bond_distance N C- 1.329 0.02
bond_distance CA N 1.458 0.02
bond_distance CB CA 1.530 0.02
bond_distance CG CB 1.520 0.02
bond_distance CD CG 1.520 0.02
bond_distance CE CD 1.520 0.02
bond_distance NZ CE 1.489 0.02
bond_distance C CA 1.525 0.02
bond_distance O C 1.231 0.02
bond_angle N C- CA- 116.200 2.0
bond_angle CA N C- 121.200 2.0
bond_angle CB CA N 110.500 2.0
bond_angle CG CB CA 114.100 2.0
bond_angle CD CG CB 111.300 2.0
bond_angle CE CD CG 111.300 2.0
bond_angle NZ CE CD 111.900 2.0
bond_angle C CA N 111.200 2.0
bond_angle C CA CB 110.200 2.0
bond_angle O C CA 120.800 2.0
bond_angle O C N+ 123.000 2.0
# Peptide-unit
bond_angle H N C- 123.300 2.0
bond_angle H N CA 115.500 2.0
# end
torsion_flexible N C- CA- N- 180.000 20.
torsion_fixed CA N C- CA- 180.000 2.0
torsion_fixed N CA C CB -123.000 2.0
torsion_flexible CG CB CA N 180.000 20.
torsion_flexible CD CG CB CA 180.000 20.
torsion_flexible CE CD CG CB 180.000 20.
torsion_flexible NZ CE CD CG 180.000 20.
torsion_flexible C CA N C- 180.000 20.
torsion_fixed CA C N+ O 180.000 2.0
residue MET
bond_distance N C- 1.329 0.02
bond_distance CA N 1.458 0.02
bond_distance CB CA 1.530 0.02
bond_distance CG CB 1.520 0.02
bond_distance SD CG 1.803 0.02
bond_distance CE SD 1.791 0.02
bond_distance C CA 1.525 0.02
bond_distance O C 1.231 0.02
bond_angle N C- CA- 116.200 2.0
bond_angle CA N C- 121.200 2.0
bond_angle CB CA N 110.500 2.0
bond_angle CG CB CA 114.100 2.0
bond_angle SD CG CB 112.700 2.0
bond_angle CE SD CG 100.900 2.0
bond_angle C CA N 111.200 2.0
bond_angle O C CA 120.800 2.0
bond_angle C CA CB 110.200 2.0
bond_angle O C N+ 123.000 2.0
# Peptide-unit
bond_angle H N C- 123.300 2.0
bond_angle H N CA 115.500 2.0
# end
torsion_flexible N C- CA- N- 180.000 20.
torsion_fixed CA N C- CA- 180.000 2.0
torsion_fixed N CA C CB -123.000 2.0
torsion_flexible CG CB CA N 180.000 20.
torsion_flexible SD CG CB CA 180.000 20.
torsion_flexible CE SD CG CB 180.000 20.
torsion_flexible C CA N C- 180.000 20.
torsion_fixed CA C N+ O 180.000 2.0
residue PHE
bond_distance N C- 1.329 0.02
bond_distance CA N 1.458 0.02
bond_distance CB CA 1.530 0.02
bond_distance CG CB 1.502 0.02
#bond_distance CD2 CG 1.384 0.02
bond_distance CD2 CG 1.3806 0.02
#bond_distance CD1 CG 1.384 0.02
bond_distance CD1 CG 1.3806 0.0
#bond_distance CE1 CD1 1.382 0.02
bond_distance CE1 CD1 1.3831 0.0
#bond_distance CZ CE1 1.382 0.02
bond_distance CZ CE1 1.3771 0.02
#bond_distance CE2 CZ 1.382 0.02
bond_distance CE2 CZ 1.3801 0.02
#bond_distance CD2 CE2 1.382 0.02
bond_distance CD2 CE2 1.3871 0.02
bond_distance C CA 1.525 0.02
bond_distance O C 1.231 0.02
bond_angle N C- CA- 116.200 2.0
bond_angle CA N C- 121.200 2.0
bond_angle CB CA N 110.500 2.0
bond_angle CG CB CA 113.800 2.0
#bond_angle CD2 CG CB 120.700 2.0
bond_angle CD2 CG CB 120.595 2.0
#bond_angle CD1 CG CB 120.700 2.0
bond_angle CD1 CG CB 120.595 2.0
#bond_angle CD1 CG CD2 118.600 2.0
bond_angle CD1 CG CD2 118.810 2.0
#bond_angle CE1 CD1 CG 120.700 2.0
bond_angle CE1 CD1 CG 120.630 2.0
#bond_angle CZ CE1 CD1 120.000 2.0
bond_angle CZ CE1 CD1 119.990 2.0
#bond_angle CE2 CZ CE1 120.000 2.0
bond_angle CE2 CZ CE1 120.200 2.0
#bond_angle CD2 CE2 CZ 120.000 2.0
bond_angle CD2 CE2 CZ 119.240 2.0
#bond_angle CG CD2 CE2 120.700 2.0
bond_angle CG CD2 CE2 121.120 2.0
bond_angle C CA N 111.200 2.0
bond_angle C CA CB 110.200 2.0
bond_angle O C CA 120.800 2.0
bond_angle O C N+ 123.000 2.0
# Peptide-unit
bond_angle H N C- 123.300 2.0
bond_angle H N CA 115.500 2.0
# end
# Hydrogens on benzene-ring (corrected for lsq-fitted engh-hubers 980930)
bond_angle HD2 CD2 CG 119.440 2.0
bond_angle HD2 CD2 CE2 119.440 2.0
bond_angle HE2 CE2 CD2 120.380 2.0
bond_angle HE2 CE2 CZ 120.380 2.0
bond_angle HZ CZ CE2 119.900 2.0
bond_angle HZ CZ CE1 119.900 2.0
bond_angle HE1 CE1 CZ 120.005 2.0
bond_angle HE1 CE1 CD1 120.005 2.0
bond_angle HD1 CD1 CE1 119.685 2.0
bond_angle HD1 CD1 CG 119.685 2.0
# end
torsion_flexible N C- CA- N- 180.000 20.
torsion_fixed CA N C- CA- 180.000 2.0
torsion_fixed N CA C CB -123.000 2.0
torsion_flexible CG CB CA N 180.000 20.
torsion_fixed CB CG CD1 CD2 180.000 2.0
torsion_flexible CD1 CG CB CA 0.000 20.
torsion_fixed CE1 CD1 CG CB 180.000 2.0
torsion_fixed CZ CE1 CD1 CG 0.000 2.0
torsion_fixed CE2 CZ CE1 CD1 0.000 2.0
torsion_fixed CD2 CE2 CZ CE1 0.000 2.0
torsion_fixed CG CD2 CE2 CZ 0.000 2.0
torsion_flexible C CA N C- 180.000 20.
torsion_fixed CA C N+ O 180.000 2.0
residue PRO
bond_distance N C- 1.341 0.02
bond_distance CD N 1.473 0.02
bond_distance CG CD 1.503 0.02
bond_distance CA N 1.466 0.02
bond_distance CB CA 1.530 0.02
bond_distance CG CB 1.492 0.02
bond_distance CD CG 1.503 0.02
bond_distance C CA 1.525 0.02
bond_distance O C 1.231 0.02
bond_angle N C- CA- 116.900 2.0
bond_angle CD N C- 125.000 2.0
bond_angle CG CD N 103.200 2.0
bond_angle CA N C- 122.600 2.0
# added by Adam 980923
bond_angle CD N CA 110.900 2.0
# as measured in rasmol on a proline from O
bond_angle CB CA N 103.000 2.0
bond_angle CG CB CA 104.500 2.0
bond_angle CD CG CB 106.100 2.0
bond_angle C CA N 111.800 2.0
bond_angle C CA CB 110.200 2.0
bond_angle O C CA 120.800 2.0
bond_angle O C N+ 123.000 2.0
torsion_flexible N C- CA- N- 180.000 20.
torsion_fixed C N CA CD 180.000 2.0
torsion_fixed CG CD N C- -160.000 2.0
torsion_fixed CA N C- CA- 180.000 2.0
torsion_fixed N CA C CB -117.000 2.0
torsion_fixed CG CB CA N -22.000 2.0
torsion_fixed CD CG CB CA 34.000 2.0
torsion_flexible C CA N C- -60.000 20.
torsion_fixed CA C N+ O 180.000 2.0
residue CPR
bond_distance N C- 1.341 0.02
bond_distance CD N 1.473 0.02
bond_distance CG CD 1.503 0.02
bond_distance CA N 1.466 0.02
bond_distance CB CA 1.530 0.02
bond_distance CG CB 1.492 0.02
bond_distance CD CG 1.503 0.02
bond_distance C CA 1.525 0.02
bond_distance O C 1.231 0.02
bond_angle N C- CA- 116.900 2.0
bond_angle CD N C- 125.000 2.0
bond_angle CG CD N 103.200 2.0
bond_angle CA N C- 122.600 2.0
bond_angle CB CA N 103.000 2.0
bond_angle CG CB CA 104.500 2.0
bond_angle CD CG CB 106.100 2.0
bond_angle C CA N 111.800 2.0
bond_angle C CA CB 110.200 2.0
bond_angle O C CA 120.800 2.0
bond_angle O C N+ 123.000 2.0
torsion_flexible N C- CA- N- 180.000 20.
torsion_fixed C N CA CD 180.000 2.0
torsion_fixed CG CD N C- -160.000 2.0
torsion_fixed CA N C- CA- 0.000 2.0
torsion_fixed N CA C CB -117.000 2.0
torsion_fixed CG CB CA N -22.000 2.0
torsion_fixed CD CG CB CA 34.000 2.0
torsion_flexible C CA N C- -60.000 20.
torsion_fixed CA C N+ O 180.000 2.0
residue SER
bond_distance N C- 1.329 0.02
bond_distance CA N 1.458 0.02
bond_distance CB CA 1.530 0.02
bond_distance OG CB 1.417 0.02
bond_distance C CA 1.525 0.02
bond_distance O C 1.231 0.02
bond_angle N C- CA- 116.200 2.0
bond_angle CA N C- 121.700 2.0
bond_angle CB CA N 110.500 2.0
bond_angle OG CB CA 111.100 2.0
bond_angle C CA N 111.200 2.0
bond_angle C CA CB 110.200 2.0
bond_angle O C CA 120.800 2.0
bond_angle O C N+ 123.000 2.0
# Peptide-unit
bond_angle H N C- 123.300 2.0
bond_angle H N CA 115.000 2.0
# end
torsion_flexible N C- CA- N- 180.000 20.
torsion_fixed CA N C- CA- 180.000 2.0
torsion_fixed N CA C CB -123.000 2.0
torsion_flexible OG CB CA N 180.000 20.
torsion_flexible C CA N C- 180.000 20.
torsion_fixed CA C N+ O 180.000 2.0
residue THR
bond_distance N C- 1.329 0.02
bond_distance CA N 1.458 0.02
bond_distance CB CA 1.530 0.02
bond_distance CG2 CB 1.521 0.02
bond_distance OG1 CB 1.433 0.02
bond_distance C CA 1.525 0.02
bond_distance O C 1.231 0.02
bond_angle N C- CA- 116.200 2.0
bond_angle CA N C- 121.200 2.0
bond_angle CB CA N 111.500 2.0
bond_angle CG2 CB CA 110.500 2.0
bond_angle OG1 CB CA 109.600 2.0
bond_angle OG1 CB CG2 110.000 2.0
bond_angle C CA N 111.200 2.0
bond_angle C CA CB 110.200 2.0
bond_angle O C CA 120.800 2.0
bond_angle O C N+ 123.000 2.0
# Peptide-unit
bond_angle H N C- 123.300 2.0
bond_angle H N CA 115.500 2.0
# end
torsion_flexible N C- CA- N- 180.000 20.
torsion_fixed CA N C- CA- 180.000 2.0
torsion_fixed N CA C CB -122.000 2.0
torsion_fixed CA CB OG1 CG2 -121.000 2.0
torsion_flexible OG1 CB CA N 180.000 20.
torsion_flexible C CA N C- 180.000 20.
torsion_fixed CA C N+ O 180.000 2.0
residue TRY
bond_distance N C- 1.329 0.02
bond_distance CA N 1.458 0.02
bond_distance CB CA 1.530 0.02
bond_distance CG CB 1.498 0.02
bond_distance CD2 CG 1.433 0.02
bond_distance CD1 CG 1.365 0.02
bond_distance NE1 CD1 1.374 0.02
bond_distance CE2 NE1 1.370 0.02
bond_distance CZ2 CE2 1.394 0.02
bond_distance CD2 CE2 1.409 0.02
bond_distance CG CD2 1.433 0.02
bond_distance CE3 CD2 1.398 0.02
bond_distance CZ3 CE3 1.382 0.02
bond_distance CEH2 CZ3 1.400 0.02
bond_distance CZ2 CEH2 1.368 0.02
bond_distance CE2 CZ2 1.394 0.02
bond_distance C CA 1.525 0.02
bond_distance O C 1.231 0.02
bond_angle N C- CA- 116.200 2.0
bond_angle CA N C- 121.200 2.0
bond_angle CB CA N 110.500 2.0
bond_angle CG CB CA 113.600 2.0
bond_angle CD2 CG CB 126.800 2.0
bond_angle CD1 CG CB 126.900 2.0
bond_angle CD1 CG CD2 106.300 2.0
bond_angle NE1 CD1 CG 110.200 2.0
bond_angle CE2 NE1 CD1 108.900 2.0
bond_angle CZ2 CE2 NE1 130.100 2.0
bond_angle CD2 CE2 NE1 107.400 2.0
bond_angle CG CD2 CE2 107.200 2.0
bond_angle CE3 CD2 CE2 118.800 2.0
bond_angle CZ3 CE3 CD2 118.600 2.0
bond_angle CEH2 CZ3 CE3 121.100 2.0
bond_angle CZ2 CEH2 CZ3 121.500 2.0
bond_angle CE2 CZ2 CEH2 117.500 2.0
bond_angle C CA N 111.200 2.0
bond_angle C CA CB 110.200 2.0
bond_angle O C CA 120.800 2.0
bond_angle O C N+ 123.000 2.0
# Peptide-unit
bond_angle H N C- 123.300 2.0
bond_angle H N CA 115.500 2.0
# end
torsion_flexible N C- CA- N- 180.000 20.
torsion_fixed CA N C- CA- 180.000 2.0
torsion_fixed N CA C CB -123.000 2.0
torsion_flexible CG CB CA N 180.000 20.
torsion_fixed CB CG CD1 CD2 180.000 2.0
torsion_flexible CD1 CG CB CA 0.000 20.
torsion_fixed NE1 CD1 CG CB 180.000 2.0
torsion_fixed CE2 NE1 CD1 CG 0.000 2.0
torsion_fixed NE1 CE2 CD2 CZ2 180.000 2.0
torsion_fixed CD2 CE2 NE1 CD1 0.000 2.0
torsion_fixed CE2 CD2 CE3 CG 180.000 2.0
torsion_fixed CE3 CD2 CE2 NE1 180.000 2.0
torsion_fixed CZ3 CE3 CD2 CE2 0.000 2.0
torsion_fixed CEH2 CZ3 CE3 CD2 0.000 2.0
torsion_fixed CZ2 CEH2 CZ3 CE3 0.000 2.0
torsion_fixed CE2 CZ2 CEH2 CZ3 0.000 2.0
torsion_flexible C CA N C- 180.000 20.
torsion_fixed CA C N+ O 180.000 2.0
residue TRP
bond_distance N C- 1.329 0.02
bond_distance CA N 1.458 0.02
bond_distance CB CA 1.530 0.02
bond_distance CG CB 1.498 0.02
#bond_distance CD2 CG 1.433 0.02
bond_distance CD2 CG 1.4375 0.02
#bond_distance CD1 CG 1.365 0.02
bond_distance CD1 CG 1.3642 0.02
#bond_distance NE1 CD1 1.374 0.02
bond_distance NE1 CD1 1.3762 0.02
#bond_distance CE2 NE1 1.370 0.02
bond_distance CE2 NE1 1.3680 0.02
#bond_distance CZ2 CE2 1.394 0.02
bond_distance CZ2 CE2 1.3909 0.02
#bond_distance CD2 CE2 1.409 0.02
bond_distance CD2 CE2 1.4132 0.02
#bond_distance CE3 CD2 1.398 0.02
bond_distance CE3 CD2 1.4009 0.02
#bond_distance CZ3 CE3 1.382 0.02
bond_distance CZ3 CE3 1.3819 0.02
#bond_distance CH2 CZ3 1.400 0.02
bond_distance CH2 CZ3 1.3928 0.02
#bond_distance CZ2 CH2 1.368 0.02
bond_distance CZ2 CH2 1.3701 0.02
bond_distance C CA 1.525 0.02
bond_distance O C 1.231 0.02
bond_angle N C- CA- 116.200 2.0
bond_angle CA N C- 121.200 2.0
bond_angle CB CA N 110.500 2.0
bond_angle CG CB CA 113.600 2.0
#bond_angle CD2 CG CB 126.800 2.0
bond_angle CD2 CG CB 126.865 2.0
#bond_angle CD1 CG CB 126.900 2.0
bond_angle CD1 CG CB 126.865 2.0
#bond_angle CD1 CG CD2 106.300 2.0
bond_angle CD1 CG CD2 106.270 2.0
#bond_angle NE1 CD1 CG 110.200 2.0
bond_angle NE1 CD1 CG 110.210 2.0
#bond_angle CE2 NE1 CD1 108.900 2.0
bond_angle CE2 NE1 CD1 108.950 2.0
#bond_angle CZ2 CE2 NE1 130.100 2.0
bond_angle CZ2 CE2 NE1 130.470 2.0
#bond_angle CD2 CE2 NE1 107.400 2.0
bond_angle CD2 CE2 NE1 107.570 2.0
# added by Adam 980923 complementary angles
#bond_angle CZ2 CE2 CD2 122.500 2.0
bond_angle CZ2 CE2 CD2 121.960 2.0
#bond_angle CG CD2 CE3 134.000 2.0
bond_angle CG CD2 CE3 133.940 2.0
# end
#bond_angle CG CD2 CE2 107.200 2.0
bond_angle CG CD2 CE2 107.000 2.0
#bond_angle CE3 CD2 CE2 118.800 2.0
bond_angle CE3 CD2 CE2 119.060 2.0
#bond_angle CZ3 CE3 CD2 118.600 2.0
bond_angle CZ3 CE3 CD2 118.240 2.0
#bond_angle CH2 CZ3 CE3 121.100 2.0
bond_angle CH2 CZ3 CE3 121.710 2.0
#bond_angle CZ2 CH2 CZ3 121.500 2.0
bond_angle CZ2 CH2 CZ3 121.260 2.0
#bond_angle CE2 CZ2 CH2 117.500 2.0
bond_angle CE2 CZ2 CH2 117.770 2.0
bond_angle C CA N 111.200 2.0
bond_angle C CA CB 110.200 2.0
bond_angle O C CA 120.800 2.0
bond_angle O C N+ 123.000 2.0
# Peptide-unit
bond_angle H N C- 123.300 2.0
bond_angle H N CA 115.500 2.0
# end
# Hydrogen angles on trp-unit (corrected for lsq-fitted enghubers 980930)
bond_angle HE1 NE1 CD1 125.525 2.0
bond_angle HE1 NE1 CE2 125.525 2.0
bond_angle HD1 CD1 CG 124.895 2.0
bond_angle HD1 CD1 NE1 124.895 2.0
bond_angle HZ2 CZ2 CE2 121.115 2.0
bond_angle HZ2 CZ2 CH2 121.115 2.0
bond_angle HH2 CH2 CZ2 119.370 2.0
bond_angle HH2 CH2 CZ3 119.370 2.0
bond_angle HZ3 CZ3 CH2 119.145 2.0
bond_angle HZ3 CZ3 CE3 119.145 2.0
bond_angle HE3 CE3 CZ3 120.880 2.0
bond_angle HE3 CE3 CD2 120.880 2.0
# end
#Hydrogen bonds and angles
bond_distance HE1 NE1 1.000 0.02
bond_distance HD1 CD1 1.000 0.02
bond_distance HZ2 CZ2 1.000 0.02
bond_distance HH2 CH2 1.000 0.02
bond_distance HZ3 CZ3 1.000 0.02
bond_distance HE3 CE3 1.000 0.02
# end
torsion_flexible N C- CA- N- 180.000 20.
torsion_fixed CA N C- CA- 180.000 2.0
torsion_fixed N CA C CB -123.000 2.0
torsion_flexible CG CB CA N 180.000 20.
torsion_fixed CB CG CD1 CD2 180.000 2.0
torsion_flexible CD1 CG CB CA 0.000 20.
torsion_fixed NE1 CD1 CG CB 180.000 2.0
torsion_fixed CE2 NE1 CD1 CG 0.000 2.0
torsion_fixed NE1 CE2 CD2 CZ2 180.000 2.0
torsion_fixed CD2 CE2 NE1 CD1 0.000 2.0
torsion_fixed CE2 CD2 CE3 CG 180.000 2.0
torsion_fixed CE3 CD2 CE2 NE1 180.000 2.0
torsion_fixed CZ3 CE3 CD2 CE2 0.000 2.0
torsion_fixed CH2 CZ3 CE3 CD2 0.000 2.0
torsion_fixed CZ2 CH2 CZ3 CE3 0.000 2.0
torsion_fixed CE2 CZ2 CH2 CZ3 0.000 2.0
torsion_flexible C CA N C- 180.000 20.
torsion_fixed CA C N+ O 180.000 2.0
residue TYR
bond_distance N C- 1.329 0.02
bond_distance CA N 1.458 0.02
bond_distance CB CA 1.530 0.02
bond_distance CG CB 1.512 0.02
#bond_distance CD2 CG 1.389 0.02
bond_distance CD2 CG 1.3844 0.02
#bond_distance CD1 CG 1.389 0.02
bond_distance CD1 CG 1.3880 0.02
#bond_distance CE1 CD1 1.382 0.02
bond_distance CE1 CD1 1.3788 0.02
#bond_distance CZ CE1 1.378 0.02
bond_distance CZ CE1 1.3861 0.02
bond_distance OH CZ 1.376 0.02
#bond_distance CE2 CZ 1.378 0.02
bond_distance CE2 CZ 1.3780 0.02
#bond_distance CD2 CE2 1.382 0.02
bond_distance CD2 CE2 1.3903 0.02
bond_distance C CA 1.525 0.02
bond_distance O C 1.231 0.02
# The sum of the angles in the benzene ring is
# 720.3 degrees!!! Correct? With lsq-fitted enghubers
# it is 720.01 ...
bond_angle N C- CA- 116.200 2.0
bond_angle CA N C- 121.200 2.0
bond_angle CB CA N 110.500 2.0
bond_angle CG CB CA 113.900 2.0
#bond_angle CD2 CG CB 120.800 2.0
bond_angle CD2 CG CB 120.825 2.0
#bond_angle CD1 CG CB 120.800 2.0
bond_angle CD1 CG CB 120.825 2.0
#bond_angle CD1 CG CD2 118.400 2.0
bond_angle CD1 CG CD2 118.350 2.0
#bond_angle CE1 CD1 CG 121.200 2.0
bond_angle CE1 CD1 CG 121.250 2.0
#bond_angle CZ CE1 CD1 119.600 2.0
bond_angle CZ CE1 CD1 119.580 2.0
bond_angle OH CZ CE1 119.865 2.0
#bond_angle CE2 CZ CE1 120.300 2.0
bond_angle CE2 CZ CE1 120.270 2.0
bond_angle CE2 CZ OH 119.865 2.0
#bond_angle CD2 CE2 CZ 119.600 2.0
bond_angle CD2 CE2 CZ 119.480 2.0
#bond_angle CG CD2 CE2 121.200 2.0
bond_angle CG CD2 CE2 121.080 2.0
bond_angle C CA N 111.200 2.0
bond_angle C CA CB 110.200 2.0
bond_angle O C CA 120.800 2.0
bond_angle O C N+ 123.000 2.0
# Peptide-unit
bond_angle H N C- 123.300 2.0
bond_angle H N CA 115.500 2.0
# end
# Hydrogens on benzene-ring
bond_angle HE1 CE1 CZ 120.210 2.0
bond_angle HE1 CE1 CD1 120.210 2.0
bond_angle HD1 CD1 CE1 119.375 2.0
bond_angle HD1 CD1 CG 119.375 2.0
bond_angle HD2 CD2 CG 119.460 2.0
bond_angle HD2 CD2 CE2 119.460 2.0
bond_angle HE2 CE2 CD2 120.260 2.0
bond_angle HE2 CE2 CZ 120.260 2.0
# end
torsion_flexible N C- CA- N- 180.000 20.
torsion_fixed CA N C- CA- 180.000 2.0
torsion_fixed N CA C CB -123.000 2.0
torsion_flexible CG CB CA N 180.000 20.
torsion_fixed CB CG CD1 CD2 180.000 2.0
torsion_flexible CD1 CG CB CA 0.000 20.
torsion_fixed CE1 CD1 CG CB 180.000 2.0
torsion_fixed CZ CE1 CD1 CG 0.000 2.0
torsion_fixed CE1 CZ CE2 OH 180.000 2.0
torsion_fixed CE2 CZ CE1 CD1 0.000 2.0
torsion_fixed CD2 CE2 CZ CE1 0.000 2.0
torsion_fixed CG CD2 CE2 CZ 0.000 2.0
torsion_flexible C CA N C- 180.000 20.
torsion_fixed CA C N+ O 180.000 2.0
residue VAL
bond_distance N C- 1.329 0.02
bond_distance CA N 1.458 0.02
bond_distance CB CA 1.540 0.02
bond_distance CG1 CB 1.521 0.02
bond_distance CG2 CB 1.521 0.02
bond_distance C CA 1.525 0.02
bond_distance O C 1.231 0.02
bond_angle N C- CA- 116.200 2.0
bond_angle CA N C- 121.200 2.0
bond_angle CB CA N 111.500 2.0
bond_angle CG1 CB CA 110.500 2.0
bond_angle CG2 CB CA 110.500 2.0
bond_angle CG1 CB CG2 110.5 2.
bond_angle C CA N 111.200 2.0
bond_angle C CA CB 110.200 2.0
bond_angle O C CA 120.800 2.0
bond_angle O C N+ 123.000 2.0
# Peptide-unit
bond_angle H N C- 123.300 2.0
bond_angle H N CA 115.500 2.0
# end
torsion_flexible N C- CA- N- 180.000 20.
torsion_fixed CA N C- CA- 180.000 2.0
torsion_fixed N CA C CB -123.000 2.0
torsion_fixed CA CB CG2 CG1 -123.000 2.0
torsion_flexible CG2 CB CA N 180.000 20.
torsion_flexible C CA N C- 180.000 20.
torsion_fixed CA C N+ O 180.000 2.0
residue CYH
bond_distance N C- 1.329 0.02
bond_distance CA N 1.458 0.02
bond_distance CB CA 1.530 0.02
bond_distance SG CB 1.808 0.02
bond_distance C CA 1.525 0.02
bond_distance O C 1.231 0.02
bond_angle N C- CA- 116.200 2.0
bond_angle CA N C- 121.700 2.0
bond_angle CB CA N 110.500 2.0
bond_angle SG CB CA 114.400 2.0
bond_angle C CA N 111.200 2.0
bond_angle O C CA 120.800 2.0
bond_angle O C N+ 123.000 2.0
# Peptide-unit
bond_angle H N C- 123.300 2.0
bond_angle H N CA 115.000 2.0
# end
torsion_flexible N C- CA- N- 180.000 20.
torsion_fixed CA N C- CA- 180.000 2.0
torsion_fixed N CA C CB -123.000 2.0
torsion_flexible SG CB CA N 180.000 20.
torsion_flexible C CA N C- 180.000 20.
torsion_fixed CA C N+ O 180.000 2.0
residue CSM
bond_distance N C- 1.320 0.02
bond_distance CA N 1.470 0.02
bond_distance CB CA 1.530 0.02
bond_distance SG CB 1.820 0.02
bond_distance C CA 1.530 0.02
bond_distance O C 1.240 0.02
bond_angle N C- CA- 114.000 2.0
bond_angle CA N C- 123.000 2.0
bond_angle CB CA N 110.000 2.0
bond_angle SG CB CA 113.000 2.0
bond_angle C CA N 110.000 2.0
bond_angle O C CA 121.000 2.0
bond_angle C CA CB 110.200 2.0
bond_angle O C N+ 123.000 2.0
torsion_flexible N C- CA- N- 180.000 20.
torsion_fixed CA N C- CA- 180.000 2.0
torsion_fixed N CA C CB -123.000 2.0
torsion_flexible SG CB CA N 180.000 20.
torsion_flexible C CA N C- 180.000 20.
torsion_fixed CA C N+ O 180.000 2.0
residue NAD3
bond_distance N9A C8A 1.360 0.02
bond_distance C4A N9A 1.380 0.02
bond_distance C5A C4A 1.380 0.02
bond_distance N7A C5A 1.380 0.02
bond_distance C8A N7A 1.330 0.02
bond_distance N9A C8A 1.360 0.02
bond_distance N3A C4A 1.350 0.02
bond_distance C2A N3A 1.300 0.02
bond_distance N1A C2A 1.370 0.02
bond_distance C6A N1A 1.360 0.02
bond_distance N10A C6A 1.330 0.02
bond_distance C5A C6A 1.410 0.02
bond_distance C6A C5A 1.410 0.02
bond_distance N1A C6A 1.360 0.02
bond_distance C2A N1A 1.370 0.02
bond_distance C1R N9A 1.460 0.02
bond_distance O5R C1R 1.400 0.02
bond_distance C4R O5R 1.450 0.02
bond_distance C2R C1R 1.520 0.02
bond_distance O2R C2R 1.440 0.02
bond_distance C3R C2R 1.530 0.02
bond_distance O3R C3R 1.440 0.02
bond_distance C4R C3R 1.520 0.02
bond_distance O5R C4R 1.450 0.02
bond_distance C1R O5R 1.400 0.02
bond_distance C5R C4R 1.510 0.02
bond_distance O6R C5R 1.440 0.02
bond_distance PA O6R 1.600 0.02
bond_distance OP1A PA 1.480 0.02
bond_distance OP2A PA 1.480 0.02
bond_distance OP3 PA 1.560 0.02
bond_distance PN OP3 1.650 0.02
bond_distance OP1N PN 1.480 0.02
bond_distance OP2N PN 1.480 0.02
bond_distance O6Q PN 1.600 0.02
bond_distance C5Q O6Q 1.440 0.02
bond_distance C4Q C5Q 1.510 0.02
bond_distance O5Q C4Q 1.450 0.02
bond_distance C1Q O5Q 1.400 0.02
bond_distance C3Q C4Q 1.520 0.02
bond_distance O3Q C3Q 1.440 0.02
bond_distance C2Q C3Q 1.530 0.02
bond_distance O2Q C2Q 1.440 0.02
bond_distance C1Q C2Q 1.520 0.02
bond_distance O5Q C1Q 1.400 0.02
bond_distance C4Q O5Q 1.450 0.02
bond_distance N1N C1Q 1.470 0.02
bond_distance C6N N1N 1.390 0.02
bond_distance C5N C6N 1.360 0.02
bond_distance C4N C5N 1.400 0.02
bond_distance C3N C4N 1.420 0.02
bond_distance C2N C3N 1.370 0.02
bond_distance C2N N1N 1.350 0.02
bond_distance C3N C2N 1.370 0.02
bond_distance C4N C3N 1.420 0.02
bond_distance C5N C4N 1.400 0.02
bond_distance C7N C3N 1.580 0.02
bond_distance O1N C7N 1.220 0.02
bond_distance N2N C7N 1.350 0.02
bond_angle C4A N9A C8A 106.000 2.0
bond_angle C5A C4A N9A 106.000 2.0
bond_angle N7A C5A C4A 111.000 2.0
bond_angle C8A N7A C5A 104.000 2.0
bond_angle N9A C8A N7A 113.000 2.0
bond_angle N3A C4A N9A 127.000 2.0
bond_angle C2A N3A C4A 111.000 2.0
bond_angle N1A C2A N3A 129.000 2.0
bond_angle C6A N1A C2A 119.000 2.0
bond_angle N10A C6A N1A 119.000 2.0
bond_angle C5A C6A N1A 117.000 2.0
bond_angle C6A C5A C4A 117.000 2.0
bond_angle N1A C6A C5A 117.000 2.0
bond_angle C2A N1A C6A 119.000 2.0
bond_angle C1R N9A C8A 129.000 2.0
bond_angle O5R C1R N9A 111.000 2.0
bond_angle C4R O5R C1R 110.000 2.0
bond_angle C2R C1R N9A 113.000 2.0
bond_angle O2R C2R C1R 111.000 2.0
bond_angle C3R C2R C1R 103.000 2.0
bond_angle O3R C3R C2R 116.000 2.0
bond_angle C4R C3R C2R 100.000 2.0
bond_angle O5R C4R C3R 105.000 2.0
bond_angle C1R O5R C4R 110.000 2.0
bond_angle C5R C4R C3R 116.000 2.0
bond_angle O6R C5R C4R 110.000 2.0
bond_angle PA O6R C5R 119.000 2.0
bond_angle OP1A PA O6R 110.000 2.0
bond_angle OP2A PA O6R 110.000 2.0
bond_angle OP3 PA O6R 101.000 2.0
bond_angle PN OP3 PA 133.000 2.0
bond_angle OP1N PN OP3 110.000 2.0
bond_angle OP2N PN OP3 110.000 2.0
bond_angle O6Q PN OP3 101.000 2.0
bond_angle C5Q O6Q PN 119.000 2.0
bond_angle C4Q C5Q O6Q 110.000 2.0
bond_angle O5Q C4Q C5Q 109.000 2.0
bond_angle C1Q O5Q C4Q 110.000 2.0
bond_angle C3Q C4Q C5Q 116.000 2.0
bond_angle O3Q C3Q C4Q 115.000 2.0
bond_angle C2Q C3Q C4Q 100.000 2.0
bond_angle O2Q C2Q C3Q 108.000 2.0
bond_angle C1Q C2Q C3Q 103.000 2.0
bond_angle O5Q C1Q C2Q 106.000 2.0
bond_angle C4Q O5Q C1Q 110.000 2.0
bond_angle N1N C1Q C2Q 113.000 2.0
bond_angle C6N N1N C1Q 120.000 2.0
bond_angle C5N C6N N1N 113.000 2.0
bond_angle C4N C5N C6N 128.000 2.0
bond_angle C3N C4N C5N 113.000 2.0
bond_angle C2N C3N C4N 123.000 2.0
bond_angle C2N N1N C1Q 120.000 2.0
bond_angle C3N C2N N1N 120.000 2.0
bond_angle C4N C3N C2N 123.000 2.0
bond_angle C5N C4N C3N 113.000 2.0
bond_angle C7N C3N C2N 122.000 2.0
bond_angle O1N C7N C3N 120.000 2.0
bond_angle N2N C7N C3N 116.000 2.0
torsion_fixed C8A N9A C1R C4A 180.000 2.0
torsion_fixed N9A C4A N3A C5A 180.000 2.0
torsion_fixed C4A C5A C6A N7A 180.000 2.0
torsion_fixed C8A N7A C5A C4A 0.000 2.0
torsion_fixed N9A C8A N7A C5A 0.000 2.0
torsion_fixed N3A C4A N9A C8A 180.000 2.0
torsion_fixed C2A N3A C4A N9A 180.000 2.0
torsion_fixed N1A C2A N3A C4A 0.000 2.0
torsion_fixed C6A N1A C2A N3A 0.000 2.0
torsion_fixed N1A C6A C5A N10A 180.000 2.0
torsion_fixed C5A C6A N1A C2A 0.000 2.0
torsion_fixed C6A C5A C4A N9A 180.000 2.0
torsion_fixed N1A C6A C5A C4A 0.000 2.0
torsion_fixed C2A N1A C6A C5A 0.000 2.0
torsion_fixed N9A C1R C2R O5R 120.000 2.0
torsion_fixed C4R O5R C1R N9A -144.000 2.0
torsion_flexible C2R C1R N9A C8A 0.000 20.
torsion_fixed C1R C2R C3R O2R 120.000 2.0
torsion_fixed C3R C2R C1R N9A 157.000 2.0
torsion_fixed C2R C3R C4R O3R 120.000 2.0
torsion_fixed C4R C3R C2R C1R -35.000 2.0
torsion_fixed C3R C4R C5R O5R 120.000 2.0
torsion_fixed C1R O5R C4R C3R 0.000 2.0
torsion_fixed C5R C4R C3R C2R -98.000 2.0
torsion_flexible O6R C5R C4R C3R 180.000 20.
torsion_flexible PA O6R C5R C4R 180.000 20.
torsion_fixed O6R PA OP3 OP1A -120.000 2.0
torsion_flexible OP2A PA O6R C5R 120.000 20.
torsion_flexible OP3 PA O6R C5R 180.000 20.
torsion_flexible PN OP3 PA O6R 180.000 20.
torsion_fixed OP3 PN O6Q OP1N -120.000 2.0
torsion_flexible OP2N PN OP3 PA 120.000 20.
torsion_flexible O6Q PN OP3 PA 180.000 20.
torsion_flexible C5Q O6Q PN OP3 180.000 20.
torsion_flexible C4Q C5Q O6Q PN 180.000 20.
torsion_fixed C5Q C4Q C3Q O5Q -120.000 2.0
torsion_fixed C1Q O5Q C4Q C5Q 120.000 2.0
torsion_flexible C3Q C4Q C5Q O6Q 180.000 20.
torsion_fixed C4Q C3Q C2Q O3Q -120.000 2.0
torsion_fixed C2Q C3Q C4Q C5Q -98.000 2.0
torsion_fixed C3Q C2Q C1Q O2Q -120.000 2.0
torsion_fixed C1Q C2Q C3Q C4Q -36.000 2.0
torsion_fixed C2Q C1Q N1N O5Q -120.000 2.0
torsion_fixed C4Q O5Q C1Q C2Q -24.000 2.0
torsion_fixed N1N C1Q C2Q C3Q 157.000 2.0
torsion_fixed C1Q N1N C2N C6N 180.000 2.0
torsion_fixed C5N C6N N1N C1Q 180.000 2.0
torsion_fixed C4N C5N C6N N1N 0.000 2.0
torsion_fixed C3N C4N C5N C6N 0.000 2.0
torsion_fixed C2N C3N C4N C5N 0.000 2.0
torsion_flexible C2N N1N C1Q C2Q 0.000 20.
torsion_fixed C3N C2N N1N C1Q 180.000 2.0
torsion_fixed C2N C3N C7N C4N 180.000 2.0
torsion_fixed C5N C4N C3N C2N 0.000 2.0
torsion_fixed C7N C3N C2N N1N 180.000 2.0
torsion_fixed C3N C7N N2N O1N 180.000 2.0
torsion_flexible N2N C7N C3N C2N 0.000 20.
residue SO4
bond_distance O1 S 1.450 0.02
bond_distance O2 S 1.450 0.02
bond_distance O3 S 1.450 0.02
bond_distance O4 S 1.450 0.02
bond_angle O1 S O2 110. 2.
bond_angle O1 S O3 110. 2.
bond_angle O1 S O4 110. 2.
bond_angle O2 S O3 110. 2.
bond_angle O2 S O4 110. 2.
bond_angle O3 S O4 110. 2.
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