stereo_chem.odb 69.9 KB
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!stereochemistry amino acids and nucleic acids, Date: 020625
.bonds_angles t 1859 72
residue PEP
centre CA
main-chain CA C O N* CA*
--------------------------------------------------------------------------
residue ALA 
centre CA
main-chain N CA C O CB
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 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.
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 R44% chi1  -60. chi2 -170. chi3  180. chi4  180. chi5   0.
rotamer R27% chi1 -170. chi2 -170. chi3  180. chi4  180. chi5   0.
rotamer R11% chi1  -60. chi2  -70. chi3  180. chi4  180. chi5   0.
rotamer R8%  chi1   70. chi2 -170. chi3  180. chi4  180. chi5   0.
rotamer R5%  chi1 -170. chi2   70. chi3  180. chi4  180. 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
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 CB
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 N33% chi1  -60. chi2  -40.
rotamer N17% chi1  -60. chi2  140.
rotamer N21% chi1 -170. chi2    0.
rotamer N12% chi1   70. chi2    0.
rotamer N7%  chi1 -170. chi2 -150.
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 CB
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 D39% chi1  -60. chi2  -20.
rotamer D14% chi1 -170. chi2  -20.
rotamer D11% chi1   70. chi2  -20.
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 CB
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 C1% chi1  -60. 
rotamer C2% chi1  180. 
rotamer C3% chi1   60. 
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 CB
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 C55% chi1  -65. 
rotamer C28% chi1 -178. 
rotamer C16% chi1   63. 
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 CB
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 Q38% chi1  -60. chi2  180. chi3   0.
rotamer Q20% chi1 -170. chi2  180. chi3   0.
rotamer Q18% chi1  -60. chi2  -60. chi3   0.
rotamer Q10% chi1 -170. chi2   70. chi3   0.
rotamer Q5%  chi1   70. chi2 -170. chi3   0.
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 CB
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 E34% chi1  -60. chi2  180. chi3   0.
rotamer E23% chi1 -170. chi2  180. chi3   0.
rotamer E15% chi1  -60. chi2  -60. chi3   0.
rotamer E8%  chi1  -60. chi2   90. chi3   0.
rotamer E7%  chi1 -170. chi2   70. chi3   0.
rotamer E6%  chi1   70. chi2 -170. chi3   0.
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.
conformer aleft phi 50. psi 38.
TORSION PHI C- N CA C C O 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
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 CB
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 H30% chi1  -60. chi2  -70. 
rotamer H19% chi1  -60. chi2  100. 
rotamer H16% chi1 -170. chi2   80. 
rotamer H12% chi1 -170. chi2  -90. 
rotamer H8%  chi1  -60. chi2  170. 
rotamer H7%  chi1   70. chi2  -80. 
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 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.
chi1  N   CA  CB  CG1
chi2  CA  CB  CG1 CD1
rotamer I58% chi1  -60. chi2  170. 
rotamer I14% chi1  -60. chi2  -60. 
rotamer I13% chi1   70. chi2  170. 
rotamer I7%  chi1 -170. chi2  170. 
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 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.
chi1  N   CA  CB  CG
chi2  CA  CB  CG  CD1
rotamer L54% chi1  -60. chi2  180. 
rotamer L27% chi1 -170. chi2   70. 
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 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.
chi1  N   CA  CB  CG
chi2  CA  CB  CG  CD
chi3  CB  CG  CD  CE
chi4  CG  CD  CE  NZ
rotamer K42% chi1  -60. chi2 -170. chi3  180. chi4  180.
rotamer K25% chi1  180. chi2  180. chi3  180. chi4  180.
rotamer K14% chi1  -60. chi2  -70. chi3  180. chi4  180.
rotamer K7%  chi1   70. chi2  180. chi3  180. chi4  180.
rotamer K6%  chi1  170. chi2   70. chi3  180. chi4  180.
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 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.
chi1  N   CA  CB  CG
chi2  CA  CB  CG  SD
chi3  CB  CG  SD  CE
rotamer M36% chi1  -60. chi2 -170. chi3   70. 
rotamer M26% chi1  -60. chi2  -60. chi3   70. 
rotamer M17% chi1 -170. chi2  180. chi3   70. 
rotamer M9%  chi1 -170. chi2   70. chi3   70. 
rotamer M7%  chi1   70. chi2 -170. chi3   70. 
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 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.
chi1 N CA CB CG
chi2 CA CB CG CD1
rotamer F49% chi1  -60. chi2 90.
rotamer F32% chi1 -170. chi2 90.
rotamer F13% chi1   70. chi2 90.
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 CB
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 P40% chi1   29. chi2 -29.
rotamer P37% chi1  -19. chi2 39.
rotamer P20% chi1    0. chi2  0.
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
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
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 CB
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 S45% chi1   63. 
rotamer S30% chi1  -63. 
rotamer S21% chi1  180. 
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 CB
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 T46% chi1  -60. 
rotamer T43% chi1   61. 
rotamer T7%  chi1 -173. 
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 CB
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 W38% chi1  -60. chi2  100.
rotamer W15% chi1  180. chi2   80.
rotamer W14% chi1 -170. chi2 -120.
rotamer W10% chi1  -60. chi2  -10.
rotamer W9%  chi1   70. chi2  -80.
rotamer W6%  chi1   70. chi2   90.
rotamer W5%  chi1  -60. chi2  -80.
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 CB
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 Y48% chi1  -60. chi2   90.
rotamer Y32% chi1 -170. chi2   90.
rotamer Y14% chi1   70. chi2   90.
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 CB
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 V69% chi1  175. 
rotamer V19% chi1  -63. 
rotamer V7%  chi1   66. 
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.
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.
------------------------------------------------------------
---- 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.
torsion CHI  O4* C1* N9 C8 C8 C4 C5 N7 N3 C2 N1 C6 N6
torsion GAMMA*  O4* C4* C5* O5* O5* P O1P O2P
torsion BETA C4* C5* O5* P P O1P O2P
torsion ALPHA* C5* O5* P O1P O1P O2P
torsion CHI* C8 N9 C1* O4* O4* C4* C3* O3* C2* O2* C5* O5* \
             P O1P O2P
torsion GAMMA O5* C5* C4* C3* C3* O3* C2* O2* C1* O4* N9 C8 \
              C4 C5 N7 N3 C2 N1 C6 N6
! 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-phosphatre 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.
torsion CHI  O4* C1* N9 C8 C8 C4 C5 N7 N3 C2 N1 C6 O6 N2
torsion GAMMA*  O4* C4* C5* O5* O5* P O1P O2P
torsion BETA C4* C5* O5* P P O1P O2P
torsion ALPHA* C5* O5* P O1P O1P O2P
torsion CHI* C8 N9 C1* O4* O4* C4* C3* O3* C2* O2* C5* O5* \
             P O1P O2P
torsion GAMMA O5* C5* C4* C3* C3* O3* C2* O2* C1* O4* N9 C8 \
              C4 C5 N7 N3 C2 N1 C6 O6 N2
! 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-phosphatre 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.
torsion CHI     O4* C1* N1 C6 C5 C4 N4 N3 C2 O2 C6
torsion GAMMA*  O4* C4* C5* O5* O5* P O1P O2P
torsion BETA    C4* C5* O5* P P O1P O2P
torsion ALPHA*  C5* O5* P O1P O1P O2P
torsion CHI*    C6 N1 C1* O4* O4* C4* C3* O3* C2* O2* C5* O5* \
                P O1P O2P
torsion GAMMA   O5* C5* C4* C3* C3* O3* C2* O2* C1* O4* N1 C6 \
                C5 C4 N4 N3 C2 O2
! 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.
torsion CHI     O4* C1* N1 C6 C5 C4 O4 N3 C2 O2 C6
torsion GAMMA*  O4* C4* C5* O5* O5* P O1P O2P
torsion BETA    C4* C5* O5* P P O1P O2P
torsion ALPHA*  C5* O5* P O1P O1P O2P
torsion CHI*    C6 N1 C1* O4* O4* C4* C3* O3* C2* O2* C5* O5* \
                P O1P O2P
torsion GAMMA   O5* C5* C4* C3* C3* O3* C2* O2* C1* O4* N1 C6 \
                C5 C4 O4 N3 C2 O2
! 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
---------------------------------------------------------------------------
! these are from Phil Evan's Nucleic Acid torsion dictionary, but '->*
RESIDUE T
TORSION ALPH  O3*- P O5* C5* C5* C4* O4* C1* C2* C3* O3* N1 C2 N3 \
              C4 C5 C6 O2 O4 C5A
TORSION BETA  P O5* C5* C4* C4* O4* C1* C2* C3* O3* N1 C2 N3 \
              C4 C5 C6 O2 O4 C5A
TORSION GAMM  O5* C5* C4* C3* O4* C1* C2* C3* O3* N1 C2 N3 \
              C4 C5 C6 O2 O4 C5A
TORSION DELT  C5* C4* C3* O3* O4* C1* C2* O3* N1 C2 N3 \
              C4 C5 C6 O2 O4 C5A
TORSION EPSI  C4* C3* O3* P+
TORSION ZETA  C3* O3* P+ O5*+
TORSION CHI   O4* C1* N1 C2 N1 C2 N3 \
              C4 C5 C6 O2 O4 C5A
RESIDUE ADE
TORSION ALP  O4* C1* N9 C8 C8 C4 C5 N7 N3 C2 N1 C6 N6
TORSION BET  C8 N9 C1* O4* O4* C4* C3* O3* C2* O2* C5* O5* P \
             O1P O2P
TORSION GAM  O4* C4* C5* O5* O5* P O1P O2P
TORSION DEL  C4* C5* O5* P P O1P O2P
TORSION EPS  C5* O5* P O1P O1P O2P
TORSION KAP  O5* C5* C4* C3* C3* O3* C2* O2* C1* O4* N9 C8 \
             C4 C5 N7 N3 C2 N1 C6 N6
RESIDUE GUA
TORSION ALP  O4* C1* N9 C8 C8 C4 C5 N7 N3 C2 N1 C6 O6 N2
TORSION BET  C8 N9 C1* O4* O4* C4* C3* O3* C2* O2* C5* O5* P \
             O1P O2P
TORSION GAM  O4* C4* C5* O5* O5* P O1P O2P
TORSION DEL  C4* C5* O5* P P O1P O2P
TORSION EPS  C5* O5* P O1P O1P O2P
TORSION KAP  O5* C5* C4* C3* C3* O3* C2* O2* C1* O4* N9 C8 \
             C4 C5 N7 N3 C2 N1 C6 O6 N2
RESIDUE CYT
TORSION ALP  C2* C1* N1 C6 C5 C4 N4 N3 C2 O2 C6
TORSION BET  C6 N1 C1* O4* O4* C2* O2* C3* O3* C4* C5* O5* \
             P O1P O2P
TORSION GAM  O4* C4* C5* O5* O5* P O1P O2P
TORSION DEL  C4* C5* O5* P P O1P O2P
TORSION EPS  C5* O5* P O1P O1P O2P
TORSION KAP  O5* C5* C4* C3* C3* O3* C2* O2* C1* O4* N1 C6 \
             C5 C4 N4 N3 C2 O2
RESIDUE URA
TORSION ALP  C2* C1* N1 C6 C5 C4 O4 N3 C2 O2 C6
TORSION BET  C6 N1 C1* O4* O4* C2* O2* C3* O3* C4* C5* O5* \
             P O1P O2P
TORSION GAM  O4* C4* C5* O5* O5* P O1P O2P
TORSION DEL  C4* C5* O5* P P O1P O2P
TORSION EPS  C5* O5* P O1P O1P O2P
TORSION KAP  O5* C5* C4* C3* C3* O3* C2* O2* C1* O4* N1 C6 \
             C5 C4 O4 N3 C2 O2
RESIDUE THY
TORSION ALP  C2* C1* N1 C2 N3 C4 C5 C6 O2 O4 C5A
TORSION BET  C6 N1 C1* O4* O4* C2* O2* C3* O3* C4* C5* O5* \
             P O1P O2P
TORSION GAM  O4* C4* C5* O5* O5* P O1P O2P
TORSION DEL  C4* C5* O5* P P O1P O2P
TORSION EPS  C5* O5* P O1P O1P O2P
TORSION KAP  O5* C5* C4* C3* C3* O3* C2* O2* C1* O4* \
             N1 C2 N3 C4 C5 C6 O2 O4 C5A
RESIDUE ATP
TORSION CHI  O4* C1* N9 C4  N1 C2 N3 C4 C5 C6 N6 N7 C8
TORSION GAMMA C3* C4* C5* O5* O5* P1 O11 O12 O6 P2 O21 O22 O7 P3 \
              O31 O32 O8
TORSION BETA   C4* C5* O5* P1 P1 O11 O12 O6 P2 O21 O22 O7 P3 O31 O32 O8
TORSION ALPHA  C5* O5* P1 O6 O11 O12 O6 P2 O21 O22 O7 P3 O31 O32 O8
TORSION TAU1   O5* P1  O6 P2  P2 O21 O22 O7 P3 O31 O32 O8
TORSION TAU2   P1  O6  P2 O7 O21 O22 O7 P3 O31 O32 O8
TORSION TAU3   O6  P2  O7 P3 P3 O31 O32 O8
TORSION TAU4   P2  O7  P3 O8 O31 O32 O8
RESIDUE ADP
TORSION CHI    O4* C1* N9 C4  N1 C2 N3 C4 C5 C6 N6 N7 C8
TORSION GAMMA  C3* C4* C5* O5* O5* P1 O11 O12 O6 P2 O21 O22 O7
TORSION BETA   C4* C5* O5* P1 P1 O11 O12 O6 P2 O21 O22 O7
TORSION ALPHA  C5* O5* P1 O6 O11 O12 O6 P2 O21 O22 O7
TORSION TAU1   O5* P1  O6 P2  P2 O21 O22 O7
TORSION TAU2   P1  O6  P2 O7 O21 O22 O7
RESIDUE COA
TORSION CHI    O4* C1* N9 C4  N1 C2 N3 C4 C5 C6 N6 N7 C8
TORSION PHI*   C2* C3* O3* P3    P3 O31 O32 O33
TORSION OMEGA* C3* O3* P3  O31   O31 O32 O33
TORSION PSI    C3* C4* C5* O5* \
               O5* P1 O11 O12 O6 P2 O21 O22 O7 CPB  CPA CP8 CP9 CP7 OP3 \
               CP6 OP2 NP2 CP5 CP4 CP3 OP1 NP1 CP2 CP1 S
TORSION PHI    C4* C5* O5* P1 \
               P1 O11 O12 O6 P2 O21 O22 O7 CPB  CPA CP8 CP9 CP7 OP3 \
               CP6 OP2 NP2 CP5 CP4 CP3 OP1 NP1 CP2 CP1 S
TORSION OMEGA  C5* O5* P1 O6 \
               O6  O11 O12 O6 P2 O21 O22 O7 CPB  CPA CP8 CP9 CP7 OP3 \
               CP6 OP2 NP2 CP5 CP4 CP3 OP1 NP1 CP2 CP1 S
TORSION TAU1   O5* P1 O6 P2 \
               P2  O21 O22 O7 CPB  CPA CP8 CP9 CP7 OP3 \
               CP6 OP2 NP2 CP5 CP4 CP3 OP1 NP1 CP2 CP1 S
TORSION TAU2   P1 O6 P2 O7 \
               O7 CPB  CPA CP8 CP9 CP7 OP3 \
               CP6 OP2 NP2 CP5 CP4 CP3 OP1 NP1 CP2 CP1 S
TORSION TAU3   O6 P2 O7 CPB \
               CPB CPA CP8 CP9 CP7 OP3 \
               CP6 OP2 NP2 CP5 CP4 CP3 OP1 NP1 CP2 CP1 S
TORSION TAU4   P2 O7 CPB CPA \
               CPA CP8 CP9 CP7 OP3 \
               CP6 OP2 NP2 CP5 CP4 CP3 OP1 NP1 CP2 CP1 S
TORSION TAU5   O7 CPB CPA CP7 \
               CP7 OP3 \
               CP6 OP2 NP2 CP5 CP4 CP3 OP1 NP1 CP2 CP1 S
TORSION TAU6   CPB CPA CP7 CP6 \
               CP6 OP2 NP2 CP5 CP4 CP3 OP1 NP1 CP2 CP1 S
TORSION TAU7   CPA CP7 CP6 NP2 \
               NP2 CP5 CP4 CP3 OP1 NP1 CP2 CP1 S
TORSION TAU8   CP7 CP6 NP2 CP5 \
               CP5 CP4 CP3 OP1 NP1 CP2 CP1 S
TORSION TAU9   CP6 NP2 CP5 CP4    CP4 CP3 OP1 NP1 CP2 CP1 S
TORSION TAU10  NP2 CP5 CP4 CP3    CP3 OP1 NP1 CP2 CP1 S
TORSION TAU11  CP5 CP4 CP3 NP1    NP1 CP2 CP1 S
TORSION TAU12  CP4 CP3 NP1 CP2    CP2 CP1 S
TORSION TAU13  CP3 NP1 CP2 CP1    CP1 S
TORSION TAU14  NP1 CP2 CP1 S       S
RESIDUE B12
TORSION TAU31  C6  C7  C37 C38    C38 O39 N40
TORSION TAU32  C7  C37 C38 O39    O39 N40
TORSION TAU41  C7  C8  C41 C42    C42 C43 O44 N45
TORSION TAU42  C8  C41 C42 C43    C43 O44 N45
TORSION TAU43  C41 C42 C43 O44    O44 N45
TORSION TAU51  C12 C13 C48 C49    C49 C50 O51 N52
TORSION TAU52  C13 C48 C49 C50    C50 O51 N52
TORSION TAU53  C48 C49 C50 O51    O51 N52
TORSION TAU61  C17 C18 C60 C61    C61 O63 N62
TORSION TAU62  C18 C60 C61 O63    O63 N62
RESIDUE MCD
TORSION TAU1  CP4 NP1 CP2 CP1  CP1 CPS CS1 OS1 CS2 CS3 CS4 OS4 OS5
TORSION TAU2  NP1 CP2 CP1 CPS  CPS CS1 OS1 CS2 CS3 CS4 OS4 OS5
TORSION TAU3  CP2 CP1 CPS CS1  CS1 OS1 CS2 CS3 CS4 OS4 OS5
TORSION TAU4  CP1 CPS CS1 CS2  OS1 CS2 CS3 CS4 OS4 OS5
TORSION TAU5  CPS CS1 CS2 CS4  CS3 CS4 OS4 OS5
TORSION TAU6  CS1 CS2 CS4 OS4  OS4 OS5
RESIDUE ADD
TORSION CHI   C4 N9 C1* C2*  C2* O2* C3* O3* C4* O4* C5*
TORSION CHIB  C2* C1* N9 C8  C8 C4 C5 N7 N3 C2 N1 C6 N6
RESIDUE GOL
TORSION TAU1  C3  C2  C1  O1   O1
TORSION TAU2  C1  C2  C3  O3   O3
! End of Phil's torsion angles
!read ok