! Stereochemistry data block, in format for O version 8.0 ! ! The "Penultimate Rotamer Library" from Lovell, Word, Richardson and ! Richardson; Proteins 40:389-408, 2000 ! ! These rotamers were compiled from a set of 240 structures at 1.7A ! resolution or better, with hydrogens added by Reduce (Word et al. ! J. Mol. Biol. 285:1735-1747, 1999). Residues with B-factors above 40 ! or with bad atomic clashes were omitted. Care was taken to remove ! any systematically misfit conformations. ! ! This version of the file has no hydrogens and has the most common ! rotamer first. Subsequent rotamers are arranged so that neighbours ! occupy similar regions of space, and are not, therefore, in strict ! order of occurrence. ! ! A few extra sample points (with 0% occurrence) are included to fill ! torsion space so that all well-occupied parts of the distribution are ! within 30 degrees of either a rotamer or a sample point. ! ! Original O rotamer file prepared by Simon C. Lovell. ! File modified by Jeff Taylor JSTaylor@duke.edu ! .bonds_angles t 1782 72 residue PEP centre CA main-chain CA C O N* CA* ----------------------------------------------------------------------- residue ALA centre CA main-chain N CA C O side-chain CB phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. torsion PHI C- N CA C CB C O torsion PSI* N CA C O O 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 !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. --------------------------------------------------------------- residue ARG centre CA side-chain CB CG CD NE CZ NH1 NH2 main-chain N CA C O phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. chi1 N CA CB CG chi2 CA CB CG CD chi3 CB CG CD NE chi4 CG CD NE CZ chi5 CD NE CZ NH1 rotamer 1_9% chi1 -67. chi2 180. chi3 180. chi4 180. chi5 0. rotamer 2_6% chi1 -67. chi2 180. chi3 180. chi4 -85. chi5 0. rotamer 3_2% chi1 -67. chi2 180. chi3 -65. chi4 105. chi5 0. rotamer 4_5% chi1 -67. chi2 180. chi3 -65. chi4 175. chi5 0. rotamer 5_6% chi1 -67. chi2 -167. chi3 -65. chi4 -85. chi5 0. rotamer 6_1% chi1 -62. chi2 -68. chi3 180. chi4 85. chi5 0. rotamer 7_2% chi1 -62. chi2 -68. chi3 180. chi4 180. chi5 0. rotamer 8_2% chi1 -62. chi2 -68. chi3 180. chi4 -85. chi5 0. rotamer 9_1% chi1 -62. chi2 -68. chi3 -65. chi4 175. chi5 0. rotamer 10_2% chi1 -62. chi2 -68. chi3 -65. chi4 -85. chi5 0. rotamer 11_<1% chi1 62. chi2 180. chi3 65. chi4 85. chi5 0. rotamer 12_1% chi1 62. chi2 180. chi3 65. chi4 -175. chi5 0. rotamer 13_2% chi1 62. chi2 180. chi3 180. chi4 85. chi5 0. rotamer 14_2% chi1 62. chi2 180. chi3 180. chi4 180. chi5 0. rotamer 15_2% chi1 62. chi2 180. chi3 180. chi4 -85. chi5 0. rotamer 16_1% chi1 62. chi2 180. chi3 -65. chi4 175. chi5 0. rotamer 17_1% chi1 62. chi2 180. chi3 -65. chi4 -85. chi5 0. rotamer 18_1% chi1 -177. chi2 65. chi3 65. chi4 85. chi5 0. rotamer 19_1% chi1 -177. chi2 65. chi3 65. chi4 -175. chi5 0. rotamer 20_2% chi1 -177. chi2 65. chi3 180. chi4 85. chi5 0. rotamer 21_2% chi1 -177. chi2 65. chi3 180. chi4 180. chi5 0. rotamer 22_4% chi1 -177. chi2 180. chi3 65. chi4 85. chi5 0. rotamer 23_3% chi1 -177. chi2 180. chi3 65. chi4 -175. chi5 0. rotamer 24_1% chi1 -177. chi2 180. chi3 65. chi4 -105. chi5 0. rotamer 25_2% chi1 -177. chi2 180. chi3 180. chi4 85. chi5 0. rotamer 26_4% chi1 -177. chi2 180. chi3 180. chi4 180. chi5 0. rotamer 27_3% chi1 -177. chi2 180. chi3 180. chi4 -85. chi5 0. rotamer 28_1% chi1 -177. chi2 180. chi3 -65. chi4 105. chi5 0. rotamer 29_1% chi1 -177. chi2 180. chi3 -65. chi4 175. chi5 0. rotamer 30_3% chi1 -177. chi2 180. chi3 -65. chi4 -85. chi5 0. rotamer 31_2% chi1 -67. chi2 180. chi3 65. chi4 85. chi5 0. rotamer 32_5% chi1 -67. chi2 180. chi3 65. chi4 -175. chi5 0. rotamer 33_1% chi1 -67. chi2 180. chi3 65. chi4 -105. chi5 0. rotamer 34_4% chi1 -67. chi2 180. chi3 180. chi4 85. chi5 0. torsion PHI C- N CA C CB C O CG CD NE CZ NH1 NH2 torsion PSI* N CA C O O torsion CHI1 N CA CB CG CG CD NE CZ NH1 NH2 torsion CHI2 CA CB CG CD CD NE CZ NH1 NH2 torsion CHI3 CB CG CD NE NE CZ NH1 NH2 torsion CHI4 CG CD NE CZ CZ NH1 NH2 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 !side-chain torsions 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 !! xxxx!!! torsion_fixed NE CZ NH2 NH1 180.000 2.0 torsion_fixed NH1 CZ NE CD 0.000 2.0 !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. --------------------------------------------------------------- residue ASN centre CA side-chain CB CG OD1 ND2 main-chain N CA C O chi1 N CA CB CG chi2 CA CB CG OD1 phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. rotamer 1_39% chi1 -65. chi2 -20. rotamer 2_8% chi1 -65. chi2 -75. rotamer 3_4% chi1 -65. chi2 120. rotamer 4_0% chi1 62. chi2 -50. rotamer 5_7% chi1 62. chi2 -10. rotamer 6_9% chi1 62. chi2 30. rotamer 7_0% chi1 -174. chi2 -80. rotamer 8_12% chi1 -174. chi2 -20. rotamer 9_15% chi1 -177. chi2 30. torsion PHI C- N CA C CB C O CG OD1 ND2 torsion PSI* N CA C O O torsion CHI1 N CA CB CG CG OD1 ND2 torsion CHI2 CA CB CG OD1 OD1 ND2 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 !side-chain torsions torsion_fixed CB CG OD1 ND2 180.000 2.0 torsion_flexible CG CB CA N -60.000 20. torsion_flexible OD1 CG CB CA -40.000 20. !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. --------------------------------------------------------------- residue ASP centre CA side-chain CB CG OD1 OD2 main-chain N CA C O chi1 N CA CB CG chi2 CA CB CG OD1 phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. rotamer 1_51% chi1 -70. chi2 -15. rotamer 2_0% chi1 -65. chi2 -60. rotamer 3_0% chi1 62. chi2 -50. rotamer 4_10% chi1 62. chi2 -10. rotamer 5_9% chi1 62. chi2 30. rotamer 6_0% chi1 -170. chi2 -30. rotamer 7_21% chi1 -177. chi2 0. rotamer 8_6% chi1 -177. chi2 65. torsion PHI C- N CA C CB C O CG OD1 OD2 torsion PSI* N CA C N+ O torsion CHI1 N CA CB CG CG OD1 OD2 torsion CHI2 CA CB CG OD1 OD1 OD2 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 !side-chain torsions torsion_flexible CG CB CA N -600.000 20. torsion_fixed CB CG OD1 OD2 180.000 2.0 torsion_flexible OD1 CG CB CA -20.000 20. !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. --------------------------------------------------------------- residue CYH centre CA side-chain CB SG main-chain N CA C O chi1 N CA CB SG phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. rotamer 1_50% chi1 -65. rotamer 2_23% chi1 62. rotamer 3_26% chi1 -177. TORSION PHI C- N CA C CB C O SG TORSION PSI* N CA C O O TORSION CHI1 N CA CB SG SG 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 !side-chain torsion torsion_flexible SG CB CA N -60.000 20. !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. --------------------------------------------------------------- residue CYS centre CA side-chain CB SG main-chain N CA C O chi1 N CA CB SG phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. rotamer 1_50% chi1 -65. rotamer 2_23% chi1 62. rotamer 3_26% chi1 -177. TORSION PHI C- N CA C CB C O SG TORSION PSI* N CA C O O TORSION CHI1 N CA CB SG SG 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 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 !side-chain torsion torsion_flexible SG CB CA N -65.000 20. !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. --------------------------------------------------------------- residue GLN centre CA side-chain CB CG CD OE1 NE2 main-chain N CA C O chi1 N CA CB CG chi2 CA CB CG CD chi3 CB CG CD OE1 phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. rotamer 1_35% chi1 -67. chi2 180. chi3 -25. rotamer 2_0% chi1 -67. chi2 180. chi3 60. rotamer 3_15% chi1 -65. chi2 -65. chi3 -40. rotamer 4_3% chi1 -65. chi2 -65. chi3 100. rotamer 5_0% chi1 62. chi2 180. chi3 -60. rotamer 6_4% chi1 62. chi2 180. chi3 20. rotamer 7_0% chi1 62. chi2 180. chi3 60. rotamer 8_2% chi1 70. chi2 -75. chi3 0. rotamer 9_2% chi1 -177. chi2 65. chi3 -100. rotamer 10_9% chi1 -177. chi2 65. chi3 60. rotamer 11_0% chi1 -177. chi2 180. chi3 -60. rotamer 12_16% chi1 -177. chi2 180. chi3 0. rotamer 13_0% chi1 -177. chi2 180. chi3 60. rotamer 14_3% chi1 -65. chi2 85. chi3 0. rotamer 15_0% chi1 -67. chi2 180. chi3 -60. TORSION PHI C- N CA C CB C O CG CD OE1 NE2 TORSION PSI* N CA C O O TORSION CHI1 N CA CB CG CG CD OE1 NE2 TORSION CHI2 CA CB CG CD CD OE1 NE2 TORSION CHI3 CB CG CD OE1 OE1 NE2 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 !side-chain torsions torsion_flexible CG CB CA N -60.000 20. torsion_flexible CD CG CB CA 180.000 20. torsion_flexible OE1 CD CG CB 0.000 20. torsion_fixed CG CD OE1 NE2 180.000 2.0 !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. --------------------------------------------------------------- residue GLU centre CA side-chain CB CG CD OE1 OE2 main-chain N CA C O chi1 N CA CB CG chi2 CA CB CG CD chi3 CB CG CD OE1 phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. rotamer 1_33% chi1 -67. chi2 180. chi3 -10. rotamer 2_0% chi1 -67. chi2 180. chi3 60. rotamer 3_13% chi1 -65. chi2 -65. chi3 -40. rotamer 4_0% chi1 -65. chi2 -75. chi3 0. rotamer 5_0% chi1 62. chi2 180. chi3 -60. rotamer 6_5% chi1 62. chi2 180. chi3 -20. rotamer 7_0% chi1 62. chi2 180. chi3 60. rotamer 8_2% chi1 70. chi2 -80. chi3 0. rotamer 9_6% chi1 -177. chi2 65. chi3 10. rotamer 10_0% chi1 -177. chi2 180. chi3 -60. rotamer 11_24% chi1 -177. chi2 180. chi3 0. rotamer 12_0% chi1 -177. chi2 180. chi3 60. rotamer 13_1% chi1 -177. chi2 -80. chi3 -25. rotamer 14_6% chi1 -65. chi2 85. chi3 0. rotamer 15_0% chi1 -67. chi2 180. chi3 -60. TORSION PHI C- N CA C CB C O CG CD OE1 OE2 TORSION PSI* N CA C O O TORSION CHI1 N CA CB CG CG CD OE1 OE2 TORSION CHI2 CA CB CG CD CD OE1 OE2 TORSION CHI3 CB CG CD OE1 OE1 OE2 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 !side-chain torsions torsion_flexible CG CB CA N -60.000 20. torsion_flexible CD CG CB CA 180.000 20. torsion_flexible OE1 CD CG CB 0.000 20. torsion_fixed CG CD OE1 OE2 180.000 2.0 !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. --------------------------------------------------------------- residue GLY centre CA main-chain N CA C O phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. --- There seems to be an extra O for phi... --- mjh --- TORSION PHI C- N CA C C O O TORSION PHI C- N CA C C O TORSION PSI* N CA C O O 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 --- There should be no CB for GLY... --- mjh --- bond_angle C CA CB 110.200 2.0 bond_angle O C N+ 123.000 2.0 !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. --------------------------------------------------------------- residue HIS centre CA side-chain CB CG CD2 ND1 CE1 NE2 main-chain N CA C O chi1 N CA CB CG chi2 CA CB CG ND1 phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. rotamer 1_29% chi1 -65. chi2 -70. rotamer 2_7% chi1 -65. chi2 165. rotamer 3_13% chi1 -65. chi2 80. rotamer 4_9% chi1 62. chi2 -75. rotamer 5_4% chi1 62. chi2 80. rotamer 6_5% chi1 -177. chi2 -165. rotamer 7_11% chi1 -177. chi2 -80. rotamer 8_16% chi1 -177. chi2 60. TORSION PHI C- N CA C CB CG ND1 CD2 CE1 NE2 C O TORSION PSI* N CA C O O TORSION CHI1 N CA CB CG CG ND1 CD2 CE1 NE2 TORSION CHI2 CA CB CG ND1 ND1 CD2 CE1 NE2 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 ND1 CG 1.378 0.02 bond_distance CE1 ND1 1.321 0.02 bond_distance NE2 CE1 1.321 0.02 bond_distance CD2 NE2 1.374 0.02 bond_distance CG CD2 1.354 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 ND1 CG CB 122.700 2.0 bond_angle ND1 CG CD2 106.100 2.0 bond_angle CE1 ND1 CG 109.300 2.0 bond_angle NE2 CE1 ND1 108.400 2.0 bond_angle CD2 NE2 CE1 109.000 2.0 bond_angle CG CD2 NE2 107.200 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 !side-chain torsions torsion_flexible CG CB CA N -60.000 20. torsion_flexible ND1 CG CB CA -70.000 20. torsion_fixed CB CG ND1 CD2 180.000 2.0 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 !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. --------------------------------------------------------------- residue ILE centre CA side-chain CB CG1 CD1 CG2 main-chain N CA C O phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. chi1 N CA CB CG1 chi2 CA CB CG1 CD1 rotamer 1_60% chi1 -65. chi2 170. rotamer 2_15% chi1 -57. chi2 -60. rotamer 3_1% chi1 62. chi2 100. rotamer 4_13% chi1 62. chi2 170. rotamer 5_2% chi1 -177. chi2 66. rotamer 6_8% chi1 -177. chi2 165. rotamer 7_1% chi1 -65. chi2 100. TORSION PHI C- N CA C CB CG1 CD1 CG2 C O TORSION PSI* N CA C O O TORSION CHI1 N CA CB CG1 CG1 CD1 CG2 TORSION CHI2 CA CB CG1 CD1 CD1 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 CD1 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 CD1 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 !side-chain torsions torsion_fixed CA CB CG1 CG2 -123.000 2.0 torsion_flexible CG1 CB CA N -60.000 20. torsion_flexible CD1 CG1 CB CA 170.000 20. !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. --------------------------------------------------------------- residue LEU centre CA side-chain CB CG CD1 CD2 main-chain N CA C O phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. chi1 N CA CB CG chi2 CA CB CG CD1 rotamer 1_59% chi1 -65. chi2 175. rotamer 2_1% chi1 62. chi2 80. rotamer 3_29% chi1 -177. chi2 65. rotamer 4_2% chi1 -172. chi2 145. rotamer 5_2% chi1 -85. chi2 65. TORSION PHI C- N CA C CB CG CD1 CD2 C O TORSION PSI* N CA C O O TORSION CHI1 N CA CB CG CG CD1 CD2 TORSION CHI2 CA CB CG CD1 CD1 CD2 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 !side-chain torsions torsion_flexible CG CB CA N 180.000 20. torsion_flexible CD1 CG CB CA 180.000 20. torsion_fixed CB CG CD1 CD2 123.000 2.0 !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. --------------------------------------------------------------- residue LYS centre CA side-chain CB CG CD CE NZ main-chain N CA C O phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. chi1 N CA CB CG chi2 CA CB CG CD chi3 CB CG CD CE chi4 CG CD CE NZ rotamer 1_20% chi1 -67. chi2 180. chi3 180. chi4 180. rotamer 2_5% chi1 -67. chi2 180. chi3 180. chi4 -65. rotamer 3_3% chi1 -67. chi2 180. chi3 -68. chi4 180. rotamer 4_1% chi1 -67. chi2 180. chi3 -68. chi4 -65. rotamer 5_1% chi1 -62. chi2 -68. chi3 180. chi4 65. rotamer 6_6% chi1 -62. chi2 -68. chi3 180. chi4 180. rotamer 7_1% chi1 -62. chi2 -68. chi3 180. chi4 -65. rotamer 8_1% chi1 -62. chi2 -68. chi3 -68. chi4 180. rotamer 9_1% chi1 62. chi2 180. chi3 68. chi4 180. rotamer 10_1% chi1 62. chi2 180. chi3 180. chi4 65. rotamer 11_2% chi1 62. chi2 180. chi3 180. chi4 180. rotamer 12_1% chi1 62. chi2 180. chi3 180. chi4 -65. rotamer 13_<1% chi1 62. chi2 180. chi3 -68. chi4 180. rotamer 14_1% chi1 -177. chi2 68. chi3 180. chi4 65. rotamer 15_3% chi1 -177. chi2 68. chi3 180. chi4 180. rotamer 16_1% chi1 -177. chi2 68. chi3 180. chi4 -65. rotamer 17_1% chi1 -177. chi2 180. chi3 68. chi4 65. rotamer 18_2% chi1 -177. chi2 180. chi3 68. chi4 180. rotamer 19_4% chi1 -177. chi2 180. chi3 180. chi4 65. rotamer 20_13% chi1 -177. chi2 180. chi3 180. chi4 180. rotamer 21_3% chi1 -177. chi2 180. chi3 180. chi4 -65. rotamer 22_2% chi1 -177. chi2 180. chi3 -68. chi4 180. rotamer 23_<1% chi1 -177. chi2 180. chi3 -68. chi4 -65. rotamer 24_<1% chi1 -90. chi2 68. chi3 180. chi4 180. rotamer 25_1% chi1 -67. chi2 180. chi3 68. chi4 65. rotamer 26_3% chi1 -67. chi2 180. chi3 68. chi4 180. rotamer 27_3% chi1 -67. chi2 180. chi3 180. chi4 65. TORSION PHI C- N CA C CB C O CG CD CE NZ TORSION PSI* N CA C O O TORSION CHI1 N CA CB CG CG CD CE NZ TORSION CHI2 CA CB CG CD CD CE NZ TORSION CHI3 CB CG CD CE CE NZ TORSION CHI4 CG CD CE NZ NZ 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 !side-chain torsions torsion_flexible CG CB CA N -60.000 20. torsion_flexible CD CG CB CA -170.000 20. torsion_flexible CE CD CG CB 180.000 20. torsion_flexible NZ CE CD CG 180.000 20. !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. --------------------------------------------------------------- residue MET centre CA side-chain CB CG SD CE main-chain N CA C O phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. chi1 N CA CB CG chi2 CA CB CG SD chi3 CB CG SD CE rotamer 1_19% chi1 -65. chi2 -65. chi3 -70. rotamer 2_2% chi1 62. chi2 180. chi3 75. rotamer 3_3% chi1 62. chi2 180. chi3 -75. rotamer 4_5% chi1 -177. chi2 65. chi3 75. rotamer 5_2% chi1 -177. chi2 65. chi3 180. rotamer 6_5% chi1 -177. chi2 180. chi3 75. rotamer 7_3% chi1 -177. chi2 180. chi3 180. rotamer 8_7% chi1 -177. chi2 180. chi3 -75. rotamer 9_17% chi1 -67. chi2 180. chi3 75. rotamer 10_8% chi1 -67. chi2 180. chi3 180. rotamer 11_11% chi1 -67. chi2 180. chi3 -75. rotamer 12_3% chi1 -65. chi2 -65. chi3 103. rotamer 13_2% chi1 -65. chi2 -65. chi3 180. TORSION PHI C- N CA C CB C O CG SD CE TORSION PSI* N CA C O O TORSION CHI1 N CA CB CG CG SD CE TORSION CHI2 CA CB CG SD SD CE TORSION CHI3 CB CG SD CE CE 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 torsion_flexible CG CB CA N -60.000 20. torsion_flexible SD CG CB CA -170.000 20. torsion_flexible CE SD CG CB -70.000 20. !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. --------------------------------------------------------------- residue PHE centre CA side-chain CB CG CD1 CD2 CE1 CE2 CZ main-chain N CA C O phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. chi1 N CA CB CG chi2 CA CB CG CD1 rotamer 1_44% chi1 -65. chi2 -85. rotamer 2_9% chi1 -65. chi2 -30. rotamer 3_0% chi1 -85. chi2 30. rotamer 4_13% chi1 62. chi2 90. rotamer 5_33% chi1 -177. chi2 80. TORSION PHI C- N CA C CB CG CD1 CD2 CE1 CE2 CZ C O TORSION PSI* N CA C O O TORSION CHI1 N CA CB CG CG CD1 CD2 CE1 CE2 CZ TORSION CHI2 CA CB CG CD1 CD1 CD2 CE1 CE2 CZ 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 CD1 CG 1.384 0.02 bond_distance CE1 CD1 1.382 0.02 bond_distance CZ CE1 1.382 0.02 bond_distance CE2 CZ 1.382 0.02 bond_distance CD2 CE2 1.382 0.02 bond_distance CG CD2 1.382 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 CD1 CG CB 120.700 2.0 bond_angle CD1 CG CD2 118.600 2.0 bond_angle CE1 CD1 CG 120.700 2.0 bond_angle CZ CE1 CD1 120.000 2.0 bond_angle CE2 CZ CE1 120.000 2.0 bond_angle CD2 CE2 CZ 120.000 2.0 bond_angle CG CD2 CE2 120.700 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 !side-chain torsions torsion_flexible CG CB CA N -60.000 20. torsion_flexible CD1 CG CB CA 90.000 20. torsion_fixed CB CG CD1 CD2 180.000 2.0 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_fixed CA C N+ O 180.000 2.0 !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. --------------------------------------------------------------- residue PRO centre CA side-chain CB CG CD main-chain N CA C O chi1 N CA CB CG chi2 CA CB CG CD phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. rotamer 1_44% chi1 28. chi2 -36. rotamer 2_43% chi1 -28. chi2 39. TORSION PSI* N CA C O O TORSION CHI1 N CA CB CG CG CD TORSION CHI2 CA CB CG CD CD bond_distance N C- 1.341 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 CD N 1.473 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 -- mjh add new angle to preserve geometry of N bond_angle CA N CD 111.600 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 !side-chain torsions -- mjh this seems extremely harsh and really -- distorts the geometry of the PRO N --torsion_fixed C N CA CD 180.000 2.0 torsion_fixed CG CD N C- -160.000 2.0 torsion_fixed N CA C CB -117.000 2.0 torsion_flexible CG CB CA N 29.000 2.0 torsion_flexible CD CG CB CA -29.000 2.0 !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -65.000 20. torsion_flexible N CA C N+ -50.000 20. --------------------------------------------------------------- residue SER centre CA side-chain CB OG main-chain N CA C O chi1 N CA CB OG phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. rotamer 1_48% chi1 62. rotamer 2_22% chi1 -177. rotamer 3_29% chi1 -65. TORSION PHI C- N CA C CB C O OG TORSION PSI* N CA C O O TORSION CHI1 N CA CB OG OG 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 torsion_flexible OG CB CA N 63.000 20. !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. --------------------------------------------------------------- residue THR centre CA side-chain CB OG1 CG2 main-chain N CA C O chi1 N CA CB OG1 phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. rotamer 1_49% chi1 62. rotamer 2_7% chi1 -175. rotamer 3_43% chi1 -65. TORSION PHI C- N CA C CB C O OG1 CG2 TORSION PSI* N CA C O O TORSION CHI1 N CA CB OG1 OG1 CG2 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 torsion_fixed CA CB OG1 CG2 -121.000 2.0 torsion_flexible OG1 CB CA N -60.000 20. !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. --------------------------------------------------------------- residue TRP centre CA side-chain CB CG CD1 CD2 NE1 CE2 CE3 CZ2 CZ3 CH2 main-chain N CA C O chi1 N CA CB CG chi2 CA CB CG CD1 phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. rotamer 1_32% chi1 -65. chi2 95. rotamer 2_11% chi1 62. chi2 -90. rotamer 3_6% chi1 62. chi2 90. rotamer 4_16% chi1 -177. chi2 -105. rotamer 5_18% chi1 -177. chi2 90. rotamer 6_5% chi1 -65. chi2 -90. rotamer 7_8% chi1 -65. chi2 -5. torsion PHI C- N CA C CB CG CD1 CD2 NE1 CE2 CE3 CZ2 CZ3 CH2 C O torsion PSI* N CA C O O torsion CHI1 N CA CB CG CG CD1 CD2 NE1 CE2 CE3 CZ2 CZ3 CH2 torsion CHI2 CA CB CG CD1 CD1 CD2 NE1 CE2 CE3 CZ2 CZ3 CH2 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 CH2 CZ3 1.400 0.02 bond_distance CZ2 CH2 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 CH2 CZ3 CE3 121.100 2.0 bond_angle CZ2 CH2 CZ3 121.500 2.0 bond_angle CE2 CZ2 CH2 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 !side-chain torsions torsion_flexible CG CB CA N -60.000 20. torsion_flexible CD1 CG CB CA 100.000 20. torsion_fixed CB CG CD1 CD2 180.000 2.0 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 !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. --------------------------------------------------------------- residue TYR centre CA side-chain CB CG CD1 CD2 CE1 CE2 CZ OH main-chain N CA C O chi1 N CA CB CG chi2 CA CB CG CD1 phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. rotamer 1_43% chi1 -65. chi2 -85. rotamer 2_9% chi1 -65. chi2 -30. rotamer 3_0% chi1 -85. chi2 30. rotamer 4_13% chi1 62. chi2 90. rotamer 5_34% chi1 -177. chi2 80. TORSION PHI C- N CA C CB CG CD1 CD2 CE1 CE2 CZ OH C O TORSION PSI* N CA C O O TORSION CHI1 N CA CB CG CG CD1 CD2 CE1 CE2 CZ OH TORSION CHI2 CA CB CG CD1 CD1 CD2 CE1 CE2 CZ OH 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 CD1 CG 1.389 0.02 bond_distance CE1 CD1 1.382 0.02 bond_distance CZ CE1 1.378 0.02 bond_distance OH CZ 1.376 0.02 bond_distance CE2 CZ 1.378 0.02 bond_distance CD2 CE2 1.382 0.02 bond_distance CG CD2 1.389 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 113.900 2.0 bond_angle CD2 CG CB 120.800 2.0 bond_angle CD1 CG CB 120.800 2.0 bond_angle CD1 CG CD2 118.400 2.0 bond_angle CE1 CD1 CG 121.200 2.0 bond_angle CZ CE1 CD1 119.600 2.0 bond_angle OH CZ CE1 119.900 2.0 bond_angle CE2 CZ CE1 120.300 2.0 bond_angle CE2 CZ OH 119.800 2.0 bond_angle CD2 CE2 CZ 119.600 2.0 bond_angle CG CD2 CE2 121.200 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 side-chain torsions torsion_flexible CG CB CA N -60.000 20. torsion_flexible CD1 CG CB CA 90.000 20. torsion_fixed CB CG CD1 CD2 180.000 2.0 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 !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. --------------------------------------------------------------- residue VAL centre CA side-chain CB CG1 CG2 main-chain N CA C O chi1 N CA CB CG1 phi C- N CA C psi N CA C N+ omega CA C N+ CA+ conformer alpha phi -55. psi -50. conformer beta phi -120. psi 120. rotamer 1_73% chi1 175. rotamer 2_20% chi1 -60. rotamer 3_6% chi1 63. TORSION PHI C- N CA C CB C O CG1 CG2 TORSION PSI* N CA C O O TORSION CHI1 N CA CB CG1 CG1 CG2 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 !side-chain torsions torsion_fixed CA CB CG1 CG2 123.000 2.0 torsion_flexible CG1 CB CA N 175.000 20. !main-chain torsions torsion_fixed CA C N+ CA+ 180.000 2.0 torsion_fixed N CA C CB -123.000 2.0 torsion_fixed CA C N+ O 180.000 2.0 torsion_flexible C- N CA C -55.000 20. torsion_flexible N CA C N+ -50.000 20. --------------------------------------------------------------- residue NAD 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. ---- ---- SO4 ---- 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 109.47 2. bond_angle O1 S O3 109.47 2. bond_angle O1 S O4 109.47 2. bond_angle O2 S O3 109.47 2. bond_angle O2 S O4 109.47 2. bond_angle O3 S O4 109.47 2. ! residue PO4 ! centre P ! atom P O1 O2 O3 O4 ! !fragment_all P O1 O2 O3 O4 ! !fragment_sc P O1 O2 O3 O4 ! !side-chain P O1 O2 O3 O4 ! ! connectivity ! !connect_all P O1 !connect_all P O2 !connect_all P O3 !connect_all P O4 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! ! ! bond lengths ! bond_distance P O1 1.540 0.020 bond_distance P O2 1.540 0.020 bond_distance P O3 1.540 0.020 bond_distance P O4 1.540 0.020 ! ! bond angles ! bond_angle O1 P O2 109.47 2.00 bond_angle O1 P O3 109.47 2.00 bond_angle O1 P O4 109.47 2.00 bond_angle O2 P O3 109.47 2.00 bond_angle O2 P O4 109.47 2.00 bond_angle O3 P O4 109.47 2.00 ! ! improper torsion angles ! torsion_fixed P O1 O2 O3 35.00 2.00 ! Actual value : 35.14 ! --- ACT --- acetate ion ! residue ACT ! centre C ! atom C O OXT CH3 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! ! ! bond lengths ! bond_distance C O 1.25 0.020 bond_distance C OXT 1.25 0.020 bond_distance C CH3 1.50 0.020 ! ! bond angles ! bond_angle O C OXT 123.0 2.00 bond_angle O C CH3 118.5 2.00 bond_angle OXT C CH3 118.5 2.00 ! ! improper torsion angles ! torsion_fixed C O OXT CH3 0.00 2.00 ! Actual value : -4.16 ! -- GOL -- glycerol residue GOL ! centre C1 ! atom C1 O1 C2 O2 C3 O3 ! -fragment_all C1 O1 C2 O2 C3 O3 ! -fragment_sc C1 O1 C2 O2 C3 O3 ! -side-chain C1 O1 C2 O2 C3 O3 ! ! connectivity ! -connect_all C1 O1 -connect_all C1 C2 O2 -connect_all C2 C3 O3 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! -torsion tor1 13. O2 C2 C1 O1 O1 -torsion tor2 207. O2 C2 C3 O3 O3 ! ! bond lengths ! bond_distance C1 O1 1.430 0.020 bond_distance C1 C2 1.530 0.020 bond_distance C2 O2 1.430 0.020 bond_distance C2 C3 1.530 0.020 bond_distance C3 O3 1.430 0.020 ! ! bond angles ! bond_angle O1 C1 C2 109.47 2.00 bond_angle C1 C2 O2 109.47 2.00 bond_angle C1 C2 C3 109.47 2.00 bond_angle O2 C2 C3 109.47 2.00 bond_angle C2 C3 O3 109.47 2.00 ! ! dihedral angles (fixed and flexible) ! -torsion_flexible O1 C1 C2 O2 13.00 20.00 ! Descriptive torsion - Actual value : 12.64 -torsion_flexible O1 C1 C2 C3 -151.00 20.00 ! Descriptive torsion - Actual value : -150.72 -torsion_fixed C1 C2 C3 O3 0.00 2.00 ! CIS torsion - Actual value : 3.20 -torsion_flexible O2 C2 C3 O3 -153.00 20.00 ! Descriptive torsion - Actual value : -153.18 ! ! improper torsion angles ! -torsion_fixed C2 C1 O2 C3 0.00 2.00 ! Actual value : 9.77 ! ------------------------------------------------------------ ---- here come my standard nucleic acids ------------------------------------------------------------ residue A centre P side-chain N1 C2 N3 C4 C5 C6 N6 N7 C8 N9 main-chain P O1P O2P O5* C5* C4* C3* O3* C1* O2* alpha O3*- P O5* C5* beta P O5* C5* C4* gamma O5* C5* C4* C3* delta C5* C4* C3* O3* epsilon C4* C3* O3* P+ zeta C3* O3* P+ O5*+ chi O4* C1* N9 C4 nu0 C4* O4* C1* C2* nu1 O4* C1* C2* C3* nu2 C1* C2* C3* C4* nu3 C2* C3* C4* O4* nu4 C3* C4* O4* C1* rotamer 1 chi -152. rotamer 2 chi 28. ! sugar-phosphate bonds bond_distance P O3*- 1.590 0.02 bond_distance O1P P 1.480 0.02 bond_distance O2P P 1.480 0.02 bond_distance O5* P 1.600 0.02 bond_distance C5* O5* 1.440 0.02 bond_distance C4* C5* 1.510 0.02 bond_distance O4* C4* 1.450 0.02 bond_distance C1* O4* 1.410 0.02 bond_distance C2* C1* 1.530 0.02 bond_distance C3* C4* 1.520 0.02 bond_distance C2* C3* 1.530 0.02 bond_distance O2* C2* 1.420 0.02 bond_distance O3* C3* 1.420 0.02 ! base bonds bond_distance N9 C1* 1.480 0.02 bond_distance C4 N9 1.370 0.02 bond_distance C8 N9 1.360 0.02 bond_distance N7 C8 1.300 0.02 bond_distance C5 N7 1.380 0.02 bond_distance C4 C5 1.370 0.02 bond_distance C6 C5 1.410 0.02 bond_distance N6 C6 1.350 0.02 bond_distance N1 C6 1.340 0.02 bond_distance C2 N1 1.340 0.02 bond_distance N3 C2 1.320 0.02 bond_distance C4 N3 1.340 0.02 bond_distance C5 C4 1.370 0.02 bond_distance N9 C4 1.370 0.02 !sugar-phosphate angles bond_angle P O3*- C3*- 119.000 2.0 bond_angle O1P P O3*- 110.000 2.0 bond_angle O2P P O3*- 110.000 2.0 bond_angle O1P P O5* 110.000 2.0 bond_angle O2P P O5* 110.000 2.0 bond_angle O1P P O2P 110.000 2.0 bond_angle O5* P O3*- 102.000 2.0 bond_angle C5* O5* P 118.000 2.0 bond_angle C4* C5* O5* 110.000 2.0 bond_angle O4* C4* C5* 110.000 2.0 bond_angle C1* O4* C4* 110.000 2.0 bond_angle C2* C1* O4* 107.000 2.0 bond_angle C3* C4* C5* 116.000 2.0 bond_angle C2* C3* C4* 102.000 2.0 bond_angle O2* C2* C3* 114.000 2.0 bond_angle C1* C2* C3* 101.000 2.0 bond_angle O3* C3* C4* 112.000 2.0 bond_angle C2* C3* O3* 114.000 2.0 ! base angles bond_angle N9 C1* O4* 109.000 2.0 bond_angle C4 N9 C1* 126.000 2.0 bond_angle C8 N9 C1* 128.000 2.0 bond_angle N7 C8 N9 114.000 2.0 bond_angle C5 N7 C8 104.000 2.0 bond_angle C4 C5 N7 111.000 2.0 bond_angle C6 C5 N7 133.000 2.0 bond_angle N6 C6 C5 123.000 2.0 bond_angle N1 C6 C5 118.000 2.0 bond_angle C2 N1 C6 119.000 2.0 bond_angle N3 C2 N1 129.000 2.0 bond_angle C4 N3 C2 110.000 2.0 bond_angle C5 C4 N3 128.000 2.0 bond_angle N9 C4 N3 126.000 2.0 !flexible sugar-phosphate torsion_flexible C5* O5* P O3*- -68.000 20. alpha torsion_flexible C4* C5* O5* P 178.000 20. beta torsion_flexible C3* C4* C5* O5* 54.000 20. gamma torsion_flexible O3* C3* C4* C5* 82.000 20. delta torsion_flexible P+ O3* C3* C4* -153.000 20. epsilon torsion_flexible O5*+ P+ O3* C3* -71.000 20. zeta !sugar-phosphate branches torsion_fixed O3*- P O5* O1P 120.000 2.0 branch P torsion_fixed O3*- P O5* O2P -120.000 2.0 branch P torsion_fixed C5* C4* C3* O4* -120.000 2.0 branch C4* torsion_fixed O4* C1* N9 C2* 120.000 2.0 branch C1* torsion_fixed C4* C3* O3* C2* 120.000 2.0 branch C3* torsion_fixed C3* C2* C1* O2* -120.000 2.0 branch C2* !base torsions, including glycosylic torsion_flexible C4 N9 C1* O4* -158.000 20. chi torsion_fixed C1* N9 C4 C8 180.000 2.0 branch N9 torsion_fixed N7 C8 N9 C4 0.000 2.0 torsion_fixed C5 N7 C8 N9 0.000 2.0 torsion_fixed N7 C5 C6 C4 180.000 2.0 branch C5 torsion_fixed C6 C5 N7 C8 180.000 2.0 torsion_fixed C5 C6 N1 N6 180.000 2.0 branch C6 torsion_fixed N1 C6 C5 N7 180.000 2.0 torsion_fixed C2 N1 C6 C5 0.000 2.0 torsion_fixed N3 C2 N1 C6 0.000 2.0 torsion_fixed C4 N3 C2 N1 0.000 2.0 torsion_fixed N3 C4 N9 C5 180.000 2.0 branch C4 torsion_fixed N9 C4 N3 C2 180.000 2.0 ! sugar pucker, fixed. note Delta is flagged as flexible torsion_fixed C1* C2* C3* C4* 37. 2.0 nu2 torsion_fixed C2* C3* C4* O4* -36. 2.0 nu3 torsion_fixed C3* C4* O4* C1* 26. 2.0 nu4 ------------------------------------------------------- residue G centre P side-chain N1 C2 N2 N3 C4 C5 C6 O6 N7 C8 N9 main-chain P O1P O2P O5* C5* C4* C3* O3* C1* O2* alpha O3*- P O5* C5* beta P O5* C5* C4* gamma O5* C5* C4* C3* delta C5* C4* C3* O3* epsilon C4* C3* O3* P+ zeta C3* O3* P+ O5*+ chi O4* C1* N9 C4 nu0 C4* O4* C1* C2* nu1 O4* C1* C2* C3* nu2 C1* C2* C3* C4* nu3 C2* C3* C4* O4* nu4 C3* C4* O4* C1* rotamer 1 chi -152. rotamer 2 chi 28. ! sugar-phosphate bonds bond_distance P O3*- 1.590 0.02 bond_distance O1P P 1.480 0.02 bond_distance O2P P 1.480 0.02 bond_distance O5* P 1.600 0.02 bond_distance C5* O5* 1.440 0.02 bond_distance C4* C5* 1.510 0.02 bond_distance O4* C4* 1.450 0.02 bond_distance C1* O4* 1.410 0.02 bond_distance C2* C1* 1.530 0.02 bond_distance C3* C4* 1.520 0.02 bond_distance C2* C3* 1.530 0.02 bond_distance O2* C2* 1.420 0.02 bond_distance O3* C3* 1.420 0.02 ! base bonds bond_distance N9 C1* 1.480 0.02 bond_distance C4 N9 1.380 0.02 bond_distance C8 N9 1.380 0.02 bond_distance N7 C8 1.310 0.02 bond_distance C5 N7 1.390 0.02 bond_distance C4 C5 1.370 0.02 bond_distance C6 C5 1.420 0.02 bond_distance O6 C6 1.230 0.02 bond_distance N1 C6 1.400 0.02 bond_distance C2 N1 1.390 0.02 bond_distance N2 C2 1.330 0.02 bond_distance N3 C2 1.320 0.02 bond_distance C4 N3 1.360 0.02 bond_distance C5 C4 1.370 0.02 bond_distance N9 C4 1.380 0.02 !sugar-phosphate angles bond_angle P O3*- C3*- 119.000 2.0 bond_angle O1P P O3*- 110.000 2.0 bond_angle O2P P O3*- 110.000 2.0 bond_angle O1P P O5* 110.000 2.0 bond_angle O2P P O5* 110.000 2.0 bond_angle O1P P O2P 110.000 2.0 bond_angle O5* P O3*- 102.000 2.0 bond_angle C5* O5* P 118.000 2.0 bond_angle C4* C5* O5* 110.000 2.0 bond_angle O4* C4* C5* 110.000 2.0 bond_angle C1* O4* C4* 110.000 2.0 bond_angle C2* C1* O4* 107.000 2.0 bond_angle C3* C4* C5* 116.000 2.0 bond_angle C2* C3* C4* 102.000 2.0 bond_angle O2* C2* C3* 114.000 2.0 bond_angle C1* C2* C3* 101.000 2.0 bond_angle O3* C3* C4* 112.000 2.0 bond_angle C2* C3* O3* 114.000 2.0 ! base angles bond_angle N9 C1* O4* 108.000 2.0 bond_angle C4 N9 C1* 126.000 2.0 bond_angle C8 N9 C1* 129.000 2.0 bond_angle N7 C8 N9 114.000 2.0 bond_angle C5 N7 C8 104.000 2.0 bond_angle C4 C5 N7 111.000 2.0 bond_angle C6 C5 N7 130.000 2.0 bond_angle O6 C6 C5 129.000 2.0 bond_angle N1 C6 C5 111.000 2.0 bond_angle C2 N1 C6 125.000 2.0 bond_angle N2 C2 N1 115.000 2.0 bond_angle N3 C2 N1 124.000 2.0 bond_angle C4 N3 C2 112.000 2.0 bond_angle C5 C4 N3 129.000 2.0 bond_angle N9 C4 N3 125.000 2.0 !flexible sugar-phosphate torsion_flexible C5* O5* P O3*- -68.000 20. alpha torsion_flexible C4* C5* O5* P 178.000 20. beta torsion_flexible C3* C4* C5* O5* 54.000 20. gamma torsion_flexible O3* C3* C4* C5* 82.000 20. delta torsion_flexible P+ O3* C3* C4* -153.000 20. epsilon torsion_flexible O5*+ P+ O3* C3* -71.000 20. zeta !sugar-phosphate branches torsion_fixed O3*- P O5* O1P 120.000 2.0 branch P torsion_fixed O3*- P O5* O2P -120.000 2.0 branch P torsion_fixed C5* C4* C3* O4* -120.000 2.0 branch C4* torsion_fixed O4* C1* N9 C2* 120.000 2.0 branch C1* torsion_fixed C4* C3* O3* C2* 120.000 2.0 branch C3* torsion_fixed C3* C2* C1* O2* -120.000 2.0 branch C2* !base torsions, including glycosylic torsion_flexible C4 N9 C1* O4* -158.000 20. chi torsion_fixed C1* N9 C4 C8 180.000 2.0 branch N9 torsion_fixed N7 C8 N9 C4 0.000 2.0 torsion_fixed C5 N7 C8 N9 0.000 2.0 torsion_fixed N7 C5 C6 C4 180.000 2.0 branch C5 torsion_fixed C6 C5 N7 C8 180.000 2.0 torsion_fixed C5 C6 N1 O6 180.000 2.0 branch C6 torsion_fixed N1 C6 C5 N7 180.000 2.0 torsion_fixed C2 N1 C6 C5 0.000 2.0 torsion_fixed N3 C2 N1 C6 0.000 2.0 torsion_fixed C4 N3 C2 N1 0.000 2.0 torsion_fixed N3 C2 N1 N2 180. 2.0 branch C2 torsion_fixed N3 C4 N9 C5 180.000 2.0 branch C4 torsion_fixed N9 C4 N3 C2 180.000 2.0 ! sugar pucker, fixed. note Delta is flagged as flexible torsion_fixed C1* C2* C3* C4* 37. 2.0 nu2 torsion_fixed C2* C3* C4* O4* -36. 2.0 nu3 torsion_fixed C3* C4* O4* C1* 26. 2.0 nu4 ------------------------------------------------------------ residue C centre P side-chain N1 C2 O2 N3 C4 N4 C5 C6 main-chain P O1P O2P O5* C5* C4* C3* O3* C1* O2* alpha O3*- P O5* C5* beta P O5* C5* C4* gamma O5* C5* C4* C3* delta C5* C4* C3* O3* epsilon C4* C3* O3* P+ zeta C3* O3* P+ O5*+ chi O4* C1* N1 C2 nu0 C4* O4* C1* C2* nu1 O4* C1* C2* C3* nu2 C1* C2* C3* C4* nu3 C2* C3* C4* O4* nu4 C3* C4* O4* C1* rotamer 1 chi -152. rotamer 2 chi 28. ! sugar-phosphate bonds bond_distance P O3*- 1.590 0.02 bond_distance O1P P 1.480 0.02 bond_distance O2P P 1.480 0.02 bond_distance O5* P 1.600 0.02 bond_distance C5* O5* 1.440 0.02 bond_distance C4* C5* 1.510 0.02 bond_distance O4* C4* 1.450 0.02 bond_distance C1* O4* 1.410 0.02 bond_distance C2* C1* 1.530 0.02 bond_distance C3* C4* 1.520 0.02 bond_distance C2* C3* 1.530 0.02 bond_distance O2* C2* 1.420 0.02 bond_distance O3* C3* 1.420 0.02 ! base bonds bond_distance N1 C1* 1.470 0.02 bond_distance C2 N1 1.340 0.02 bond_distance C6 N1 1.360 0.02 bond_distance C5 C6 1.340 0.02 bond_distance C4 C5 1.430 0.02 bond_distance N4 C4 1.340 0.02 bond_distance N3 C4 1.330 0.02 bond_distance C2 N3 1.360 0.02 bond_distance O2 C2 1.240 0.02 bond_distance N1 C2 1.340 0.02 !sugar-phosphate angles bond_angle P O3*- C3*- 119.000 2.0 bond_angle O1P P O3*- 110.000 2.0 bond_angle O2P P O3*- 110.000 2.0 bond_angle O1P P O5* 110.000 2.0 bond_angle O2P P O5* 110.000 2.0 bond_angle O1P P O2P 110.000 2.0 bond_angle O5* P O3*- 102.000 2.0 bond_angle C5* O5* P 118.000 2.0 bond_angle C4* C5* O5* 110.000 2.0 bond_angle O4* C4* C5* 110.000 2.0 bond_angle C1* O4* C4* 110.000 2.0 bond_angle C2* C1* O4* 107.000 2.0 bond_angle C3* C4* C5* 116.000 2.0 bond_angle C2* C3* C4* 102.000 2.0 bond_angle O2* C2* C3* 114.000 2.0 bond_angle C1* C2* C3* 101.000 2.0 bond_angle O3* C3* C4* 112.000 2.0 bond_angle C2* C3* O3* 114.000 2.0 ! base angles bond_angle N1 C1* O4* 108.000 2.0 bond_angle C2 N1 C1* 118.000 2.0 bond_angle C6 N1 C1* 121.000 2.0 bond_angle C5 C6 N1 121.000 2.0 bond_angle C4 C5 C6 117.000 2.0 bond_angle N4 C4 C5 122.000 2.0 bond_angle N3 C4 C5 122.000 2.0 bond_angle C2 N3 C4 120.000 2.0 bond_angle O2 C2 N3 122.000 2.0 bond_angle N1 C2 N3 119.000 2.0 !flexible sugar-phosphate torsion_flexible C5* O5* P O3*- -68.000 20. alpha torsion_flexible C4* C5* O5* P 178.000 20. beta torsion_flexible C3* C4* C5* O5* 54.000 20. gamma torsion_flexible O3* C3* C4* C5* 82.000 20. delta torsion_flexible P+ O3* C3* C4* -153.000 20. epsilon torsion_flexible O5*+ P+ O3* C3* -71.000 20. zeta !sugar-phosphate branches torsion_fixed O3*- P O5* O1P 120.000 2.0 branch P torsion_fixed O3*- P O5* O2P -120.000 2.0 branch P torsion_fixed C5* C4* C3* O4* -120.000 2.0 branch C4* torsion_fixed O4* C1* N1 C2* 120.000 2.0 branch C1* torsion_fixed C4* C3* O3* C2* 120.000 2.0 branch C3* torsion_fixed C3* C2* C1* O2* -120.000 2.0 branch C2* !base torsions, including glycosylic torsion_flexible C2 N1 C1* O4* -158.000 20. chi torsion_fixed C1* N1 C2 C6 180.000 2.0 branch N1 torsion_fixed C5 C6 N1 C2 0.000 2.0 torsion_fixed C4 C5 C6 N1 0.000 2.0 torsion_fixed C5 C4 N3 N4 180.000 2.0 branch C4 torsion_fixed N3 C4 C5 C6 0.000 2.0 torsion_fixed C2 N3 C4 C5 0.000 2.0 torsion_fixed N3 C2 N1 O2 180.000 2.0 branch C2 torsion_fixed N1 C2 N3 C4 0.000 2.0 ! sugar pucker, fixed. note Delta is flagged as flexible torsion_fixed C1* C2* C3* C4* 37. 2.0 nu2 torsion_fixed C2* C3* C4* O4* -36. 2.0 nu3 torsion_fixed C3* C4* O4* C1* 26. 2.0 nu4 -------------------------------------------------------------- residue U centre P side-chain N1 C2 O2 N3 C4 O4 C5 C6 main-chain P O1P O2P O5* C5* C4* C3* O3* C1* O2* alpha O3*- P O5* C5* beta P O5* C5* C4* gamma O5* C5* C4* C3* delta C5* C4* C3* O3* epsilon C4* C3* O3* P+ zeta C3* O3* P+ O5*+ chi O4* C1* N1 C2 nu0 C4* O4* C1* C2* nu1 O4* C1* C2* C3* nu2 C1* C2* C3* C4* nu3 C2* C3* C4* O4* nu4 C3* C4* O4* C1* rotamer 1 chi -152. rotamer 2 chi 28. ! sugar-phosphate bonds bond_distance P O3*- 1.590 0.02 bond_distance O1P P 1.480 0.02 bond_distance O2P P 1.480 0.02 bond_distance O5* P 1.600 0.02 bond_distance C5* O5* 1.440 0.02 bond_distance C4* C5* 1.510 0.02 bond_distance O4* C4* 1.450 0.02 bond_distance C1* O4* 1.410 0.02 bond_distance C2* C1* 1.530 0.02 bond_distance C3* C4* 1.520 0.02 bond_distance C2* C3* 1.530 0.02 bond_distance O2* C2* 1.420 0.02 bond_distance O3* C3* 1.420 0.02 ! base bonds bond_distance N1 C1* 1.470 0.02 bond_distance C2 N1 1.380 0.02 bond_distance C6 N1 1.380 0.02 bond_distance C5 C6 1.340 0.02 bond_distance C4 C5 1.440 0.02 bond_distance O4 C4 1.230 0.02 bond_distance N3 C4 1.380 0.02 bond_distance C2 N3 1.370 0.02 bond_distance O2 C2 1.220 0.02 bond_distance N1 C2 1.380 0.02 !sugar-phosphate angles bond_angle P O3*- C3*- 119.000 2.0 bond_angle O1P P O3*- 110.000 2.0 bond_angle O2P P O3*- 110.000 2.0 bond_angle O1P P O5* 110.000 2.0 bond_angle O2P P O5* 110.000 2.0 bond_angle O1P P O2P 110.000 2.0 bond_angle O5* P O3*- 102.000 2.0 bond_angle C5* O5* P 118.000 2.0 bond_angle C4* C5* O5* 110.000 2.0 bond_angle O4* C4* C5* 110.000 2.0 bond_angle C1* O4* C4* 110.000 2.0 bond_angle C2* C1* O4* 107.000 2.0 bond_angle C3* C4* C5* 116.000 2.0 bond_angle C2* C3* C4* 102.000 2.0 bond_angle O2* C2* C3* 114.000 2.0 bond_angle C1* C2* C3* 101.000 2.0 bond_angle O3* C3* C4* 112.000 2.0 bond_angle C2* C3* O3* 114.000 2.0 ! base angles bond_angle N1 C1* O4* 108.000 2.0 bond_angle C2 N1 C1* 117.000 2.0 bond_angle C6 N1 C1* 121.000 2.0 bond_angle C5 C6 N1 123.000 2.0 bond_angle C4 C5 C6 119.000 2.0 bond_angle O4 C4 C5 125.000 2.0 bond_angle N3 C4 C5 115.000 2.0 bond_angle C2 N3 C4 127.000 2.0 bond_angle O2 C2 N3 122.000 2.0 bond_angle N1 C2 N3 115.000 2.0 !flexible sugar-phosphate torsion_flexible C5* O5* P O3*- -68.000 20. alpha torsion_flexible C4* C5* O5* P 178.000 20. beta torsion_flexible C3* C4* C5* O5* 54.000 20. gamma torsion_flexible O3* C3* C4* C5* 82.000 20. delta torsion_flexible P+ O3* C3* C4* -153.000 20. epsilon torsion_flexible O5*+ P+ O3* C3* -71.000 20. zeta !sugar-phosphate branches torsion_fixed O3*- P O5* O1P 120.000 2.0 branch P torsion_fixed O3*- P O5* O2P -120.000 2.0 branch P torsion_fixed C5* C4* C3* O4* -120.000 2.0 branch C4* torsion_fixed O4* C1* N1 C2* 120.000 2.0 branch C1* torsion_fixed C4* C3* O3* C2* 120.000 2.0 branch C3* torsion_fixed C3* C2* C1* O2* -120.000 2.0 branch C2* !base torsions, including glycosylic torsion_flexible C2 N1 C1* O4* -158.000 20. chi torsion_fixed C1* N1 C2 C6 180.000 2.0 branch N1 torsion_fixed C5 C6 N1 C2 0.000 2.0 torsion_fixed C4 C5 C6 N1 0.000 2.0 torsion_fixed C5 C4 N3 O4 180.000 2.0 branch C4 torsion_fixed N3 C4 C5 C6 0.000 2.0 torsion_fixed C2 N3 C4 C5 0.000 2.0 torsion_fixed N3 C2 N1 O2 180.000 2.0 branch C2 torsion_fixed N1 C2 N3 C4 0.000 2.0 ! sugar pucker, fixed. note Delta is flagged as flexible torsion_fixed C1* C2* C3* C4* 37. 2.0 nu2 torsion_fixed C2* C3* C4* O4* -36. 2.0 nu3 torsion_fixed C3* C4* O4* C1* 26. 2.0 nu4 !read ok ! Filename = hem_O_refi_dict.txt ! Created by XPLO2D V. 040616/3.2.2 at Sat Jun 19 20:16:21 2004 for A. Nonymous ! Auto-generated by XPLO2D from file hem.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue HEM ! centre FE ! atom FE CHA CHB CHC CHD NA C1A C2A C3A C4A \ CMA CAA CBA CGA O1A O2A NB C1B C2B C3B \ C4B CMB CAB CBB NC C1C C2C C3C C4C CMC \ CAC CBC ND C1D C2D C3D C4D CMD CAD CBD \ CGD O1D O2D ! fragment_all FE CHA CHB CHC CHD NA C1A C2A C3A C4A \ CMA CAA CBA CGA O1A O2A NB C1B C2B C3B \ C4B CMB CAB CBB NC C1C C2C C3C C4C CMC \ CAC CBC ND C1D C2D C3D C4D CMD CAD CBD \ CGD O1D O2D ! fragment_sc FE CHA CHB CHC CHD NA C1A C2A C3A C4A \ CMA CAA CBA CGA O1A O2A NB C1B C2B C3B \ C4B CMB CAB CBB NC C1C C2C C3C C4C CMC \ CAC CBC ND C1D C2D C3D C4D CMD CAD CBD \ CGD O1D O2D ! side-chain FE CHA CHB CHC CHD NA C1A C2A C3A C4A \ CMA CAA CBA CGA O1A O2A NB C1B C2B C3B \ C4B CMB CAB CBB NC C1C C2C C3C C4C CMC \ CAC CBC ND C1D C2D C3D C4D CMD CAD CBD \ CGD O1D O2D ! ! connectivity ! connect_all FE NA C1A CHA C4D ND FE NB C1B CHB C4A NA connect_all FE NC C1C CHC C4B NB connect_all CHD C4C NC connect_all CHD C1D ND connect_all C1A C2A C3A C4A connect_all C2A CAA CBA CGA O1A connect_all C3A CMA connect_all CGA O2A connect_all C1B C2B C3B C4B connect_all C2B CMB connect_all C3B CAB CBB connect_all C1C C2C C3C C4C connect_all C2C CMC connect_all C3C CAC CBC connect_all C1D C2D C3D C4D connect_all C2D CMD connect_all C3D CAD CBD CGD O1D connect_all CGD O2D ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! torsion tor1 C1A C2A CAA CBA CBA CGA O1A O2A torsion tor2 CAA CBA CGA O1A O1A O2A torsion tor3 C2B C3B CAB CBB CBB torsion tor4 C2C C3C CAC CBC CBC torsion tor5 C2D C3D CAD CBD CBD CGD O1D O2D torsion tor6 CAD CBD CGD O1D O1D O2D ! ! bond lengths ! bond_distance FE NA 2.046 0.020 bond_distance FE NB 2.055 0.020 bond_distance FE NC 2.071 0.020 bond_distance FE ND 2.038 0.020 bond_distance CHA C1A 1.384 0.020 bond_distance CHA C4D 1.395 0.020 bond_distance CHB C4A 1.397 0.020 bond_distance CHB C1B 1.388 0.020 bond_distance CHC C4B 1.404 0.020 bond_distance CHC C1C 1.387 0.020 bond_distance CHD C4C 1.392 0.020 bond_distance CHD C1D 1.394 0.020 bond_distance NA C1A 1.381 0.020 bond_distance NA C4A 1.365 0.020 bond_distance C1A C2A 1.461 0.020 bond_distance C2A C3A 1.360 0.020 bond_distance C2A CAA 1.504 0.020 bond_distance C3A C4A 1.452 0.020 bond_distance C3A CMA 1.501 0.020 bond_distance CAA CBA 1.522 0.020 bond_distance CBA CGA 1.521 0.020 bond_distance CGA O1A 1.258 0.020 bond_distance CGA O2A 1.258 0.020 bond_distance NB C1B 1.376 0.020 bond_distance NB C4B 1.366 0.020 bond_distance C1B C2B 1.452 0.020 bond_distance C2B C3B 1.361 0.020 bond_distance C2B CMB 1.497 0.020 bond_distance C3B C4B 1.447 0.020 bond_distance C3B CAB 1.468 0.020 bond_distance CAB CBB 1.320 0.020 bond_distance NC C1C 1.367 0.020 bond_distance NC C4C 1.358 0.020 bond_distance C1C C2C 1.455 0.020 bond_distance C2C C3C 1.366 0.020 bond_distance C2C CMC 1.506 0.020 bond_distance C3C C4C 1.459 0.020 bond_distance C3C CAC 1.471 0.020 bond_distance CAC CBC 1.331 0.020 bond_distance ND C1D 1.377 0.020 bond_distance ND C4D 1.369 0.020 bond_distance C1D C2D 1.438 0.020 bond_distance C2D C3D 1.376 0.020 bond_distance C2D CMD 1.498 0.020 bond_distance C3D C4D 1.445 0.020 bond_distance C3D CAD 1.497 0.020 bond_distance CAD CBD 1.538 0.020 bond_distance CBD CGD 1.522 0.020 bond_distance CGD O1D 1.258 0.020 bond_distance CGD O2D 1.263 0.020 ! ! bond angles ! bond_angle NA FE NB 89.13 2.00 bond_angle NA FE NC 172.98 2.00 bond_angle NA FE ND 90.24 2.00 bond_angle NB FE NC 89.54 2.00 bond_angle NB FE ND 171.58 2.00 bond_angle NC FE ND 90.07 2.00 bond_angle C1A CHA C4D 127.00 2.00 bond_angle C4A CHB C1B 126.41 2.00 bond_angle C4B CHC C1C 126.94 2.00 bond_angle C4C CHD C1D 127.11 2.00 bond_angle FE NA C1A 125.90 2.00 bond_angle FE NA C4A 125.80 2.00 bond_angle C1A NA C4A 106.98 2.00 bond_angle CHA C1A NA 124.96 2.00 bond_angle CHA C1A C2A 125.65 2.00 bond_angle NA C1A C2A 109.12 2.00 bond_angle C1A C2A C3A 106.97 2.00 bond_angle C1A C2A CAA 125.43 2.00 bond_angle C3A C2A CAA 127.53 2.00 bond_angle C2A C3A C4A 106.80 2.00 bond_angle C2A C3A CMA 128.32 2.00 bond_angle C4A C3A CMA 124.86 2.00 bond_angle CHB C4A NA 125.19 2.00 bond_angle CHB C4A C3A 124.66 2.00 bond_angle NA C4A C3A 110.12 2.00 bond_angle C2A CAA CBA 111.24 2.00 bond_angle CAA CBA CGA 115.77 2.00 bond_angle CBA CGA O1A 118.58 2.00 bond_angle CBA CGA O2A 117.86 2.00 bond_angle O1A CGA O2A 123.54 2.00 bond_angle FE NB C1B 125.34 2.00 bond_angle FE NB C4B 126.71 2.00 bond_angle C1B NB C4B 106.95 2.00 bond_angle CHB C1B NB 124.84 2.00 bond_angle CHB C1B C2B 125.24 2.00 bond_angle NB C1B C2B 109.88 2.00 bond_angle C1B C2B C3B 106.00 2.00 bond_angle C1B C2B CMB 125.35 2.00 bond_angle C3B C2B CMB 128.65 2.00 bond_angle C2B C3B C4B 107.78 2.00 bond_angle C2B C3B CAB 129.01 2.00 bond_angle C4B C3B CAB 123.20 2.00 bond_angle CHC C4B NB 124.92 2.00 bond_angle CHC C4B C3B 125.39 2.00 bond_angle NB C4B C3B 109.33 2.00 bond_angle C3B CAB CBB 126.95 2.00 bond_angle FE NC C1C 126.49 2.00 bond_angle FE NC C4C 124.46 2.00 bond_angle C1C NC C4C 107.92 2.00 bond_angle CHC C1C NC 124.81 2.00 bond_angle CHC C1C C2C 125.67 2.00 bond_angle NC C1C C2C 109.25 2.00 bond_angle C1C C2C C3C 106.67 2.00 bond_angle C1C C2C CMC 124.12 2.00 bond_angle C3C C2C CMC 129.20 2.00 bond_angle C2C C3C C4C 106.67 2.00 bond_angle C2C C3C CAC 128.83 2.00 bond_angle C4C C3C CAC 124.38 2.00 bond_angle CHD C4C NC 124.96 2.00 bond_angle CHD C4C C3C 125.72 2.00 bond_angle NC C4C C3C 109.31 2.00 bond_angle C3C CAC CBC 126.38 2.00 bond_angle FE ND C1D 124.85 2.00 bond_angle FE ND C4D 126.45 2.00 bond_angle C1D ND C4D 107.29 2.00 bond_angle CHD C1D ND 125.26 2.00 bond_angle CHD C1D C2D 124.98 2.00 bond_angle ND C1D C2D 109.73 2.00 bond_angle C1D C2D C3D 106.54 2.00 bond_angle C1D C2D CMD 125.33 2.00 bond_angle C3D C2D CMD 128.12 2.00 bond_angle C2D C3D C4D 107.15 2.00 bond_angle C2D C3D CAD 126.53 2.00 bond_angle C4D C3D CAD 126.29 2.00 bond_angle CHA C4D ND 124.85 2.00 bond_angle CHA C4D C3D 125.75 2.00 bond_angle ND C4D C3D 109.26 2.00 bond_angle C3D CAD CBD 112.73 2.00 bond_angle CAD CBD CGD 108.43 2.00 bond_angle CBD CGD O1D 118.93 2.00 bond_angle CBD CGD O2D 116.73 2.00 bond_angle O1D CGD O2D 124.24 2.00 ! ! dihedral angles (fixed and flexible) ! !torsion_fixed NB FE NA C1A 180.00 2.00 ! TRANS torsion - Actual value : 177.56 !torsion_flexible NB FE NA C4A -17.00 20.00 ! Descriptive torsion - Actual value : -17.31 !torsion_flexible NC FE NA C1A 90.00 20.00 ! 60/90/120 torsion - Actual value : 98.46 !torsion_flexible NC FE NA C4A -90.00 20.00 ! 60/90/120 torsion - Actual value : -96.41 !torsion_fixed ND FE NA C1A 0.00 2.00 ! CIS torsion - Actual value : 5.95 !torsion_fixed ND FE NA C4A 180.00 2.00 ! TRANS torsion - Actual value : 171.09 !torsion_flexible NA FE NB C1B 19.00 20.00 ! Descriptive torsion - Actual value : 18.56 !torsion_fixed NA FE NB C4B 180.00 2.00 ! TRANS torsion - Actual value : -174.43 !torsion_flexible NC FE NB C1B -168.00 20.00 ! Descriptive torsion - Actual value : -168.33 !torsion_fixed NC FE NB C4B 0.00 2.00 ! CIS torsion - Actual value : -1.32 !torsion_flexible ND FE NB C1B 104.00 20.00 ! Descriptive torsion - Actual value : 104.30 !torsion_flexible ND FE NB C4B -90.00 20.00 ! 60/90/120 torsion - Actual value : -88.69 !torsion_flexible NA FE NC C1C 90.00 20.00 ! 60/90/120 torsion - Actual value : 81.92 !torsion_flexible NA FE NC C4C -120.00 20.00 ! 60/90/120 torsion - Actual value : -111.70 !torsion_fixed NB FE NC C1C 0.00 2.00 ! CIS torsion - Actual value : 2.85 !torsion_flexible NB FE NC C4C 169.00 20.00 ! Descriptive torsion - Actual value : 169.23 !torsion_fixed ND FE NC C1C 180.00 2.00 ! TRANS torsion - Actual value : 174.43 !torsion_flexible ND FE NC C4C -19.00 20.00 ! Descriptive torsion - Actual value : -19.18 !torsion_fixed NA FE ND C1D 180.00 2.00 ! TRANS torsion - Actual value : -170.89 !torsion_fixed NA FE ND C4D 0.00 2.00 ! CIS torsion - Actual value : -6.20 !torsion_flexible NB FE ND C1D 103.00 20.00 ! Descriptive torsion - Actual value : 103.45 !torsion_flexible NB FE ND C4D -90.00 20.00 ! 60/90/120 torsion - Actual value : -91.86 !torsion_flexible NC FE ND C1D 16.00 20.00 ! Descriptive torsion - Actual value : 16.12 !torsion_fixed NC FE ND C4D 180.00 2.00 ! TRANS torsion - Actual value : -179.19 !torsion_fixed C4D CHA C1A NA 0.00 2.00 ! CIS torsion - Actual value : 5.93 !torsion_flexible C4D CHA C1A C2A -167.00 20.00 ! Descriptive torsion - Actual value : -167.42 !torsion_fixed C1A CHA C4D ND 0.00 2.00 ! CIS torsion - Actual value : -6.14 !torsion_flexible C1A CHA C4D C3D 169.00 20.00 ! Descriptive torsion - Actual value : 169.14 !torsion_fixed C1B CHB C4A NA 0.00 2.00 ! CIS torsion - Actual value : 1.38 !torsion_fixed C1B CHB C4A C3A 180.00 2.00 ! TRANS torsion - Actual value : 179.12 !torsion_fixed C4A CHB C1B NB 0.00 2.00 ! CIS torsion - Actual value : 0.16 !torsion_fixed C4A CHB C1B C2B 180.00 2.00 ! TRANS torsion - Actual value : 177.61 !torsion_fixed C1C CHC C4B NB 0.00 2.00 ! CIS torsion - Actual value : -8.03 !torsion_flexible C1C CHC C4B C3B 164.00 20.00 ! Descriptive torsion - Actual value : 164.43 !torsion_fixed C4B CHC C1C NC 0.00 2.00 ! CIS torsion - Actual value : 9.78 !torsion_flexible C4B CHC C1C C2C -164.00 20.00 ! Descriptive torsion - Actual value : -163.59 !torsion_fixed C1D CHD C4C NC 0.00 2.00 ! CIS torsion - Actual value : -1.70 !torsion_fixed C1D CHD C4C C3C 180.00 2.00 ! TRANS torsion - Actual value : 179.30 !torsion_fixed C4C CHD C1D ND 0.00 2.00 ! CIS torsion - Actual value : -1.88 !torsion_fixed C4C CHD C1D C2D 180.00 2.00 ! TRANS torsion - Actual value : -179.76 !torsion_fixed FE NA C1A CHA 0.00 2.00 ! CIS torsion - Actual value : -6.83 !torsion_flexible FE NA C1A C2A 167.00 20.00 ! Descriptive torsion - Actual value : 167.46 !torsion_fixed C4A NA C1A CHA 180.00 2.00 ! TRANS torsion - Actual value : -174.27 !torsion_fixed C4A NA C1A C2A 0.00 2.00 ! CIS torsion - Actual value : 0.02 !torsion_flexible FE NA C4A CHB 11.00 20.00 ! Descriptive torsion - Actual value : 11.16 !torsion_flexible FE NA C4A C3A -167.00 20.00 ! Descriptive torsion - Actual value : -166.86 !torsion_fixed C1A NA C4A CHB 180.00 2.00 ! TRANS torsion - Actual value : 178.61 !torsion_fixed C1A NA C4A C3A 0.00 2.00 ! CIS torsion - Actual value : 0.59 !torsion_fixed CHA C1A C2A C3A 180.00 2.00 ! TRANS torsion - Actual value : 173.59 !torsion_fixed CHA C1A C2A CAA 0.00 2.00 ! CIS torsion - Actual value : -3.51 !torsion_fixed NA C1A C2A C3A 0.00 2.00 ! CIS torsion - Actual value : -0.65 !torsion_fixed NA C1A C2A CAA 180.00 2.00 ! TRANS torsion - Actual value : -177.75 !torsion_fixed C1A C2A C3A C4A 0.00 2.00 ! CIS torsion - Actual value : 0.97 !torsion_fixed C1A C2A C3A CMA 180.00 2.00 ! TRANS torsion - Actual value : -177.30 !torsion_fixed CAA C2A C3A C4A 180.00 2.00 ! TRANS torsion - Actual value : 177.99 !torsion_fixed CAA C2A C3A CMA 0.00 2.00 ! CIS torsion - Actual value : -0.28 !torsion_flexible C1A C2A CAA CBA 90.00 20.00 ! 60/90/120 torsion - Actual value : 89.89 !torsion_flexible C3A C2A CAA CBA -90.00 20.00 ! 60/90/120 torsion - Actual value : -86.61 !torsion_fixed C2A C3A C4A CHB 180.00 2.00 ! TRANS torsion - Actual value : -179.04 !torsion_fixed C2A C3A C4A NA 0.00 2.00 ! CIS torsion - Actual value : -1.01 !torsion_fixed CMA C3A C4A CHB 0.00 2.00 ! CIS torsion - Actual value : -0.70 !torsion_fixed CMA C3A C4A NA 180.00 2.00 ! TRANS torsion - Actual value : 177.34 !torsion_fixed C2A CAA CBA CGA 180.00 2.00 ! TRANS torsion - Actual value : 176.13 !torsion_flexible CAA CBA CGA O1A -38.00 20.00 ! Descriptive torsion - Actual value : -38.48 !torsion_flexible CAA CBA CGA O2A 143.00 20.00 ! Descriptive torsion - Actual value : 143.15 !torsion_flexible FE NB C1B CHB -14.00 20.00 ! Descriptive torsion - Actual value : -13.89 !torsion_flexible FE NB C1B C2B 168.00 20.00 ! Descriptive torsion - Actual value : 168.32 !torsion_fixed C4B NB C1B CHB 180.00 2.00 ! TRANS torsion - Actual value : 176.97 !torsion_fixed C4B NB C1B C2B 0.00 2.00 ! CIS torsion - Actual value : -0.82 !torsion_fixed FE NB C4B CHC 0.00 2.00 ! CIS torsion - Actual value : 3.87 !torsion_flexible FE NB C4B C3B -170.00 20.00 ! Descriptive torsion - Actual value : -169.62 !torsion_fixed C1B NB C4B CHC 180.00 2.00 ! TRANS torsion - Actual value : 172.81 !torsion_fixed C1B NB C4B C3B 0.00 2.00 ! CIS torsion - Actual value : -0.67 !torsion_fixed CHB C1B C2B C3B 180.00 2.00 ! TRANS torsion - Actual value : -175.71 !torsion_fixed CHB C1B C2B CMB 0.00 2.00 ! CIS torsion - Actual value : 3.56 !torsion_fixed NB C1B C2B C3B 0.00 2.00 ! CIS torsion - Actual value : 2.07 !torsion_fixed NB C1B C2B CMB 180.00 2.00 ! TRANS torsion - Actual value : -178.66 !torsion_fixed C1B C2B C3B C4B 0.00 2.00 ! CIS torsion - Actual value : -2.39 !torsion_fixed C1B C2B C3B CAB 180.00 2.00 ! TRANS torsion - Actual value : 178.63 !torsion_fixed CMB C2B C3B C4B 180.00 2.00 ! TRANS torsion - Actual value : 178.37 !torsion_fixed CMB C2B C3B CAB 0.00 2.00 ! CIS torsion - Actual value : -0.61 !torsion_fixed C2B C3B C4B CHC 180.00 2.00 ! TRANS torsion - Actual value : -171.44 !torsion_fixed C2B C3B C4B NB 0.00 2.00 ! CIS torsion - Actual value : 2.01 !torsion_fixed CAB C3B C4B CHC 0.00 2.00 ! CIS torsion - Actual value : 7.61 !torsion_fixed CAB C3B C4B NB 180.00 2.00 ! TRANS torsion - Actual value : -178.94 !torsion_flexible C2B C3B CAB CBB 36.00 20.00 ! Descriptive torsion - Actual value : 35.86 !torsion_flexible C4B C3B CAB CBB -143.00 20.00 ! Descriptive torsion - Actual value : -142.98 !torsion_fixed FE NC C1C CHC 0.00 2.00 ! CIS torsion - Actual value : -7.14 !torsion_flexible FE NC C1C C2C 167.00 20.00 ! Descriptive torsion - Actual value : 167.15 !torsion_fixed C4C NC C1C CHC 180.00 2.00 ! TRANS torsion - Actual value : -175.37 !torsion_fixed C4C NC C1C C2C 0.00 2.00 ! CIS torsion - Actual value : -1.07 !torsion_flexible FE NC C4C CHD 16.00 20.00 ! Descriptive torsion - Actual value : 15.62 !torsion_flexible FE NC C4C C3C -165.00 20.00 ! Descriptive torsion - Actual value : -165.24 !torsion_fixed C1C NC C4C CHD 180.00 2.00 ! TRANS torsion - Actual value : -175.85 !torsion_fixed C1C NC C4C C3C 0.00 2.00 ! CIS torsion - Actual value : 3.29 !torsion_fixed CHC C1C C2C C3C 180.00 2.00 ! TRANS torsion - Actual value : 172.56 !torsion_fixed CHC C1C C2C CMC 0.00 2.00 ! CIS torsion - Actual value : -6.40 !torsion_fixed NC C1C C2C C3C 0.00 2.00 ! CIS torsion - Actual value : -1.67 !torsion_fixed NC C1C C2C CMC 180.00 2.00 ! TRANS torsion - Actual value : 179.37 !torsion_fixed C1C C2C C3C C4C 0.00 2.00 ! CIS torsion - Actual value : 3.52 !torsion_fixed C1C C2C C3C CAC 180.00 2.00 ! TRANS torsion - Actual value : -172.52 !torsion_fixed CMC C2C C3C C4C 180.00 2.00 ! TRANS torsion - Actual value : -177.59 !torsion_fixed CMC C2C C3C CAC 0.00 2.00 ! CIS torsion - Actual value : 6.37 !torsion_fixed C2C C3C C4C CHD 180.00 2.00 ! TRANS torsion - Actual value : 174.78 !torsion_fixed C2C C3C C4C NC 0.00 2.00 ! CIS torsion - Actual value : -4.35 !torsion_fixed CAC C3C C4C CHD 0.00 2.00 ! CIS torsion - Actual value : -8.96 !torsion_fixed CAC C3C C4C NC 180.00 2.00 ! TRANS torsion - Actual value : 171.91 !torsion_flexible C2C C3C CAC CBC 25.00 20.00 ! Descriptive torsion - Actual value : 25.18 !torsion_flexible C4C C3C CAC CBC -150.00 20.00 ! Descriptive torsion - Actual value : -150.22 !torsion_fixed FE ND C1D CHD 0.00 2.00 ! CIS torsion - Actual value : -9.33 !torsion_flexible FE ND C1D C2D 169.00 20.00 ! Descriptive torsion - Actual value : 168.83 !torsion_fixed C4D ND C1D CHD 180.00 2.00 ! TRANS torsion - Actual value : -176.48 !torsion_fixed C4D ND C1D C2D 0.00 2.00 ! CIS torsion - Actual value : 1.68 !torsion_fixed FE ND C4D CHA 0.00 2.00 ! CIS torsion - Actual value : 7.27 !torsion_flexible FE ND C4D C3D -169.00 20.00 ! Descriptive torsion - Actual value : -168.67 !torsion_fixed C1D ND C4D CHA 180.00 2.00 ! TRANS torsion - Actual value : 174.16 !torsion_fixed C1D ND C4D C3D 0.00 2.00 ! CIS torsion - Actual value : -1.79 !torsion_fixed CHD C1D C2D C3D 180.00 2.00 ! TRANS torsion - Actual value : 177.25 !torsion_fixed CHD C1D C2D CMD 0.00 2.00 ! CIS torsion - Actual value : -2.29 !torsion_fixed ND C1D C2D C3D 0.00 2.00 ! CIS torsion - Actual value : -0.92 !torsion_fixed ND C1D C2D CMD 180.00 2.00 ! TRANS torsion - Actual value : 179.55 !torsion_fixed C1D C2D C3D C4D 0.00 2.00 ! CIS torsion - Actual value : -0.18 !torsion_fixed C1D C2D C3D CAD 180.00 2.00 ! TRANS torsion - Actual value : -178.15 !torsion_fixed CMD C2D C3D C4D 180.00 2.00 ! TRANS torsion - Actual value : 179.33 !torsion_fixed CMD C2D C3D CAD 0.00 2.00 ! CIS torsion - Actual value : 1.36 !torsion_fixed C2D C3D C4D CHA 180.00 2.00 ! TRANS torsion - Actual value : -174.67 !torsion_fixed C2D C3D C4D ND 0.00 2.00 ! CIS torsion - Actual value : 1.23 !torsion_fixed CAD C3D C4D CHA 0.00 2.00 ! CIS torsion - Actual value : 3.31 !torsion_fixed CAD C3D C4D ND 180.00 2.00 ! TRANS torsion - Actual value : 179.21 !torsion_flexible C2D C3D CAD CBD 90.00 20.00 ! 60/90/120 torsion - Actual value : 80.49 !torsion_flexible C4D C3D CAD CBD -90.00 20.00 ! 60/90/120 torsion - Actual value : -97.10 !torsion_fixed C3D CAD CBD CGD 180.00 2.00 ! TRANS torsion - Actual value : -171.99 !torsion_flexible CAD CBD CGD O1D -120.00 20.00 ! 60/90/120 torsion - Actual value : -113.77 !torsion_flexible CAD CBD CGD O2D 60.00 20.00 ! 60/90/120 torsion - Actual value : 62.75 ! ! improper torsion angles ! !torsion_fixed FE NA NB NC 0.00 2.00 ! Actual value : 4.90 !torsion_fixed NA FE C1A C4A 0.00 2.00 ! Actual value : -7.95 !torsion_fixed C1A CHA NA C2A 0.00 2.00 ! Actual value : 3.78 !torsion_fixed C2A C1A C3A CAA 0.00 2.00 ! Actual value : 1.52 !torsion_fixed C3A C2A C4A CMA 0.00 2.00 ! Actual value : 0.87 !torsion_fixed C4A CHB NA C3A 0.00 2.00 ! Actual value : -1.30 !torsion_fixed CGA CBA O1A O2A 0.00 2.00 ! Actual value : 0.93 !torsion_fixed NB FE C1B C4B 0.00 2.00 ! Actual value : -6.86 !torsion_fixed C1B CHB NB C2B 0.00 2.00 ! Actual value : -1.45 !torsion_fixed C2B C1B C3B CMB 0.00 2.00 ! Actual value : -0.38 !torsion_fixed C3B C2B C4B CAB 0.00 2.00 ! Actual value : 0.51 !torsion_fixed C4B CHC NB C3B 0.00 2.00 ! Actual value : -4.29 !torsion_fixed NC FE C1C C4C 0.00 2.00 ! Actual value : -7.41 !torsion_fixed C1C CHC NC C2C 0.00 2.00 ! Actual value : 3.78 !torsion_fixed C2C C1C C3C CMC 0.00 2.00 ! Actual value : 0.55 !torsion_fixed C3C C2C C4C CAC 0.00 2.00 ! Actual value : 1.96 !torsion_fixed C4C CHD NC C3C 0.00 2.00 ! Actual value : 0.57 !torsion_fixed ND FE C1D C4D 0.00 2.00 ! Actual value : -8.09 !torsion_fixed C1D CHD ND C2D 0.00 2.00 ! Actual value : 1.21 !torsion_fixed C2D C1D C3D CMD 0.00 2.00 ! Actual value : 0.24 !torsion_fixed C3D C2D C4D CAD 0.00 2.00 ! Actual value : 1.05 !torsion_fixed C4D CHA ND C3D 0.00 2.00 ! Actual value : -2.67 !torsion_fixed CGD CBD O1D O2D 0.00 2.00 ! Actual value : -2.00 !