! All atom aminoacid residues with explicit hydrogens for MolConv to 
! recognise protein interaction sites and assign AMBER atom types
!
! Abreviation of the Amino-acid side chains that are recognised in PDB files:
! GLY - glycine
! ALA - alanine
! SER - serine
! CYS - cystein
! MET - methionine
! LYS - lysine
! VAL - valine
! THR - threonine
! LEU - leucine
! ILE - isoleucine
! ASP - aspartic acid
! ASN - asparagine
! GLU - glutamic acid
! GLN - glutamine
! ARG - arginine
! PRO - proline (hydroxy)
! HIS - histidine
! PHE - phenylalanine
! TYR - tyrosine
! TRP - tryptophan
!
! other residue names
! HOH - water
! _MG - magnesium ion
! _ZN - zinc ion
! _CA - calcium ion
! _CU - copper ion
! _CO - cobalt ion
! _FE - iron ion
! _NI - nickel ion
! _MN - manganase ion
! *** - any residue name matches this (wildcard)
!
! recognised element names
! H   - Hydrogen
! C   - Carbon
! N   - Nitrogen
! O   - Oxygen
! S   - Solphur
! P   - Phosphorus
! GC  - Covalent ion
! MG  - magnesium ion
! ZN  - zinc ion
! CA  - calcium ion
! CU  - copper ion
! CO  - cobalt ion
! FE  - iron ion
! NI  - nickel ion
! MN  - manganase ion
!
!
! Table of atoms: <atom label> <residue name> <H-bond activity> <H-bond score> 
! <AMBER atom type> <partial atomic charge>
!
N   *** D  0.64 N   -0.41570 
H   *** D  0.64 H    0.27190
CA  *** n  0    CT   0.03370 
HA  *** n  0    H1   0.08230 
C   *** n  0    C    0.59730
O   *** A  0.64 O   -0.56790 
CB  ALA f  0    CT  -0.18250
HB  ALA f  0    HC   0.06030 
CB  SER n  0    CT   0.21170
HB  SER n  0    H1   0.03520
OG  SER AD 0.34 OH  -0.65460
HG  SER D  0.17 HO   0.42750
CB  CYS n  0    CT  -0.12310
HB  CYS n  0    H1   0.11120
SG  CYS n  0    SH  -0.31190 ! should be S in case of disulfide S-S bridge!!! 
HG  CYS n  0    HS   0.19330
CB  MET f  0    CT   0.03420
HB  MET f  0    HC   0.02410
CG  MET f  0    CT   0.00180
HG  MET f  0    H1   0.04400
SD  MET f  0    S   -0.27370
CE  MET f  0    CT  -0.05360
HE  MET f  0    H1   0.06840
CB  LYS f  0    CT  -0.00940
HB  LYS f  0    HC   0.03620
CG  LYS f  0    CT   0.01870
HG  LYS f  0    HC   0.01030
CD  LYS f  0    CT  -0.04790
HD  LYS f  0    HC   0.06210
CE  LYS n  0    CT  -0.01430
HE  LYS n  0    HP   0.11350
NZ  LYS D  0.18 N3  -0.38540 
HZ  LYS D  0.18 H    0.34000
CB  VAL f  0    CT   0.29850
HB  VAL f  0    HC  -0.02970
CG1 VAL f  0    CT  -0.31920
HG1 VAL f  0    HC   0.07910
CG2 VAL f  0    CT  -0.31920
HG2 VAL f  0    HC   0.07910
CB  THR n  0    CT   0.36540
HB  THR n  0    H1   0.00430
OG1 THR AD 0.34 OH  -0.67610
HG1 THR D  0.17 HO   0.41020
CG2 THR n  0    CT  -0.24380
HG2 THR n  0    HC   0.06420
CB  ILE f  0    CT   0.13030
HB  ILE f  0    HC   0.01870
CG1 ILE f  0    CT  -0.04300
HG1 ILE f  0    HC   0.02360
CG2 ILE f  0    CT  -0.32040
HG2 ILE f  0    HC   0.08820
CD1 ILE f  0    CT  -0.06600
HD1 ILE f  0    HC   0.01860
CB  LEU f  0    CT  -0.11020
HB  LEU f  0    HC   0.04570
CG  LEU f  0    CT   0.35310
HG  LEU f  0    HC  -0.03610 
CD1 LEU f  0    CT  -0.41210
HD1 LEU f  0    HC   0.10000
CD2 LEU f  0    CT  -0.41210
HD2 LEU f  0    HC   0.10000
CB  ASP n  0    CT  -0.03030
HB  ASP n  0    HC  -0.01220
CG  ASP n  0    C    0.79940
OD1 ASP A  1.0  O2  -0.80140
OD2 ASP A  1.0  O2  -0.80140
CB  ASN n  0    CT  -0.20410
HB  ASN n  0    HC   0.07970
CG  ASN n  0    C    0.71300
OD1 ASN A  0.22 O   -0.59310
ND2 ASN D  0.22 N   -0.91910
HD2 ASN D  0.22 H    0.41960
CB  GLU n  0    CT   0.05600
HB  GLU n  0    HC  -0.01730
CG  GLU n  0    CT   0.01360
HG  GLU n  0    HC  -0.04250
CD  GLU n  0    C    0.80540
OE1 GLU A  1.0  O2  -0.81880
OE2 GLU A  1.0  O2  -0.81880
CB  GLN n  0    CT  -0.00360
HB  GLN n  0    HC   0.01710
CG  GLN n  0    CT  -0.06450
HG  GLN n  0    HC   0.03520
CD  GLN n  0    C    0.69510
OE1 GLN A  0.22 O   -0.60860
NE2 GLN D  0.22 N   -0.94070
HE2 GLN D  0.22 H    0.42510
CB  ARG f  0    CT  -0.00070
HB  ARG f  0    HC   0.03270
CG  ARG f  0    CT   0.03900
HG  ARG f  0    HC   0.02850
CD  ARG n  0    CT   0.04860
HD  ARG n  0    H1   0.06870
NE  ARG D  0.08 N2  -0.52950
HE  ARG D  0.08 H    0.34560
CZ  ARG n  0    CA   0.80760
NH1 ARG D  0.12 N2  -0.86270
HH1 ARG D  0.12 H    0.44780
NH2 ARG D  0.12 N2  -0.86270
HH2 ARG D  0.12 H    0.44780
CB  PRO f  0    CT  -0.00700
HB  PRO f  0    HC   0.02530
CG  PRO f  0    CT   0.01890
HG  PRO f  0    HC   0.02130
CD  PRO f  0    CT   0.01920
HD  PRO f  0    H1   0.03910
OD1 PRO AD 0.34 OH  -0.63544   ! estimation only, correct value has to be calculated
HD1 PRO D  0.17 HO   0.43714   ! estimation only, correct value has to be calculated
CB  HIS n  0    CT   0.03166   ! charge vaulus are avg of delta-H epsilon-H and charged ND, NE
HB  HIS n  0    HC   0.05300
CG  HIS n  0    CC   0.05300
ND1 HIS D  0.14 NA  -0.35853   ! or NB, if not protonated, but usually both N-s are +-ed  
HD1 HIS D  0.14 H    0.37575
CD2 HIS n  0    CW  -0.06853
HD2 HIS n  0    H4   0.26630
CE1 HIS n  0    CR   0.11740
HE1 HIS n  0    H5   0.18360
NE2 HIS D  0.14 NA  -0.13680   ! or NB, if not protonated, but usually both N-s are +-ed  
HE2 HIS D  0.14 H    0.36250
CB  PHE f  0    CT  -0.03430
HB  PHE f  0    HC   0.02950
CG  PHE f  0    CA   0.01180
CD1 PHE f  0    CA  -0.12560
HD1 PHE f  0    HA   0.13300
CD2 PHE f  0    CA  -0.12560
HD2 PHE f  0    HA   0.13300
CE1 PHE f  0    CA  -0.17040
HE1 PHE f  0    HA   0.14300
CE2 PHE f  0    CA  -0.17040
HE2 PHE f  0    HA   0.14300
CZ  PHE f  0    CA  -0.10720
HZ  PHE f  0    HA   0.12970
CB  TYR f  0    CT  -0.01520
HB  TYR f  0    HC   0.02950
CG  TYR f  0    CA  -0.00110
CD1 TYR f  0    CA  -0.19060
HD1 TYR f  0    HA   0.16990
CD2 TYR f  0    CA  -0.19060
HD2 TYR f  0    HA   0.16990
CE1 TYR f  0    CA  -0.23410
HE1 TYR f  0    HA   0.16560
CE2 TYR f  0    CA  -0.23410
HE2 TYR f  0    HA   0.16560
CZ  TYR f  0    C    0.32260
OH  TYR AD 0.32 OH  -0.55790
HH  TYR D  0.16 HO   0.39920
CB  TRP n  0    CT  -0.00500
HB  TRP n  0    HC   0.03390
CG  TRP f  0    C*  -0.14150
CD1 TRP f  0    CW  -0.16380
HD1 TRP f  0    CW   0.20620
CD2 TRP f  0    H4   0.12430
NE1 TRP D  0.18 NA  -0.34180
HE1 TRP D  0.18 H    0.34120
CE2 TRP f  0    CN   0.13800
CE3 TRP f  0    CA  -0.23870
HE3 TRP f  0    HA   0.17000
CZ2 TRP f  0    CA  -0.26010
HZ2 TRP f  0    HA   0.15720
CZ3 TRP f  0    CA  -0.19720
HZ3 TRP f  0    HA   0.14470
CH2 TRP f  0    CA  -0.11340
HH2 TRP f  0    HA   0.14170
O   HOH AD 1.0  OW  -0.83400
H   HOH D  1.0  HW   0.41700
MG  _MG M  0    MG   2.00000
ZN  _ZN M  0    IB   0.0      ! ????
CU  _CU M  0    CU   0.0      ! ????
CO  _CO M  0    IB   0.0      ! ????
CA  _CA M  0    C0   0.0      ! C zero  
FE  _FE M  0    Fe   0.0      ! ????
NI  _NI M  0    IB   0.0      ! ????
MN  _MN M  0    IB   0.0      ! ????
P   *** n  0    P    0.0      ! ????
