!crg file created by dfs   2/3/93
!last modification 7/94 to change charged resnames to default
!uses pauling radii with simple charge moments in polar groups
!to match Wolfendon's transfer energies of side chains.
!use with parseres.siz
atom__resnumbc_charge_
N     ALA      -0.400
CA    ALA      -0.000
HN    ALA       0.400
HA    ALA       0.000
C     ALA       0.550
O     ALA      -0.550
CB    ALA       0.000
HB1   ALA       0.000
HB2   ALA       0.000
HB3   ALA       0.000
N     ARG      -0.400          ! charged arginine
CA    ARG      -0.000
HN    ARG       0.400
HA    ARG       0.000
C     ARG       0.550
O     ARG      -0.550
CB    ARG       0.000
HB1   ARG       0.000
HB2   ARG       0.000
CG    ARG       0.000
HG1   ARG       0.000
HG2   ARG       0.000
CD    ARG       0.350
HD1   ARG       0.000
HD2   ARG       0.000
NE    ARG      -0.350
CZ    ARG       0.350
NH1   ARG      -0.700
NH2   ARG      -0.700
HE    ARG       0.450
HH1   ARG       0.400
HH2   ARG       0.400
HH11  ARG       0.400
HH12  ARG       0.400
HH21  ARG       0.400
HH22  ARG       0.400
N     AR0      -0.400          !neutral arginine
CA    AR0      -0.000
HN    AR0       0.400
HA    AR0       0.000
C     AR0       0.550
O     AR0      -0.550
CB    AR0       0.000
HB1   AR0       0.000
HB2   AR0       0.000
CG    AR0       0.000
HG1   AR0       0.000
HG2   AR0       0.000
CD    AR0       0.280
HD1   AR0       0.000
HD2   AR0       0.000
NE    AR0      -0.560
HE    AR0       0.000
CZ    AR0       0.280
NH1   AR0      -0.750
HH1   AR0       0.375
HH2   AR0       0.375
NH2   AR0      -0.750
HH11  AR0       0.375
HH12  AR0       0.375
HH21  AR0       0.375
HH22  AR0       0.375
N     ASN      -0.400
CA    ASN      -0.000
HN    ASN       0.400
HA    ASN       0.000
C     ASN       0.550
O     ASN      -0.550
CB    ASN       0.000
HB1   ASN       0.000
HB2   ASN       0.000
CG    ASN       0.550
OD1   ASN      -0.550
ND2   ASN      -0.780
HD1   ASN       0.390
HD2   ASN       0.390
HD21  ASN       0.390
HD22  ASN       0.390
N     ASP      -0.400            ! charged aspartate
CA    ASP      -0.000
HN    ASP       0.400
HA    ASP       0.000
C     ASP       0.550
O     ASP      -0.550
CB    ASP       0.000
HB1   ASP       0.000
HB2   ASP       0.000
CG    ASP       0.100
OD1   ASP      -0.550
OD2   ASP      -0.550
N     AS0      -0.400             ! neutral aspartate
CA    AS0      -0.000
HN    AS0       0.400
HA    AS0       0.000
C     AS0       0.550
O     AS0      -0.550
CB    AS0       0.000
HB1   AS0       0.000
HB2   AS0       0.000
CG    AS0       0.550
OD1   AS0      -0.495
OD2   AS0      -0.490
HD2   AS0       0.435
N     CYS      -0.400
CA    CYS      -0.000
HN    CYS       0.400
HA    CYS       0.000
C     CYS       0.550
O     CYS      -0.550
CB    CYS       0.000
HB1   CYS       0.000
HB2   CYS       0.000
SG    CYS      -0.290
HG    CYS       0.290
N     CSS      -0.400           !cystine in a disulfide bridge
CA    CSS      -0.000           !no solvation energy to parameterize against
HN    CSS       0.400           !using same charge as in methylthiol
HA    CSS       0.000           !but on cb and sg
C     CSS       0.550
O     CSS      -0.550
CB    CSS       0.290
HB1   CSS       0.000
HB2   CSS       0.000
SG    CSS      -0.290
N     CY-      -0.400
CA    CY-      -0.000
HN    CY-       0.400
HA    CY-       0.000
C     CY-       0.550
O     CY-      -0.550
CB    CY-      -0.080
HB1   CY-       0.000
HB2   CY-       0.000
HB3   CY-       0.000
SG    CY-      -0.920
N     GLU      -0.400            ! charged glutamic
CA    GLU      -0.000
HN    GLU       0.400
HA    GLU       0.000
C     GLU       0.550
O     GLU      -0.550
CB    GLU       0.000
HB1   GLU       0.000
HB2   GLU       0.000
CG    GLU      -0.000
HG1   GLU       0.000
HG2   GLU       0.000
CD    GLU       0.100
OE1   GLU      -0.550 
OE2   GLU      -0.550
N     GL0      -0.400             ! neutral glutamic
CA    GL0      -0.000
HN    GL0       0.400
HA    GL0       0.000
C     GL0       0.550
O     GL0      -0.550
CB    GL0       0.000
HB1   GL0       0.000
HB2   GL0       0.000
CG    GL0       0.000
HG1   GL0       0.000
HG2   GL0       0.000
CD    GL0       0.550
OE1   GL0      -0.495
OE2   GL0      -0.490
HE2   GL0       0.435
N     GLN      -0.400
CA    GLN      -0.000
HN    GLN       0.400
HA    GLN       0.000
C     GLN       0.550
O     GLN      -0.550
CB    GLN       0.000
HB1   GLN       0.000
HB2   GLN       0.000
CG    GLN       0.000
HG1   GLN       0.000
HG2   GLN       0.000
CD    GLN       0.550
OE1   GLN      -0.550
NE2   GLN      -0.780
HE1   GLN       0.390
HE2   GLN       0.390
HE21  GLN       0.390
HE22  GLN       0.390
N     GLY      -0.400
CA    GLY      -0.000
HN    GLY       0.400
HA1   GLY       0.000
HA2   GLY       0.000
C     GLY       0.550
O     GLY      -0.550
N     HIS      -0.400
CA    HIS      -0.000
HN    HIS       0.400
HA    HIS       0.000
C     HIS       0.550
O     HIS      -0.550
CB    HIS       0.125
HB1   HIS       0.000
HB2   HIS       0.000
CG    HIS       0.155
ND1   HIS      -0.560
CE1   HIS       0.155
NE2   HIS      -0.400
CD2   HIS      -0.125
HE1   HIS       0.125
HE2   HIS       0.400
HD2   HIS       0.125
N     HI+      -0.400
CA    HI+      -0.000
HN    HI+       0.400
HA    HI+       0.000
C     HI+       0.550
O     HI+      -0.550
CB    HI+       0.125
CG    HI+       0.142
ND1   HI+      -0.350
CE1   HI+       0.141
NE2   HI+      -0.350
CD2   HI+       0.142
HB1   HI+       0.000
HB2   HI+       0.000
HD1   HI+       0.450
HE1   HI+       0.125
HE2   HI+       0.450
HD2   HI+       0.125
N     HID      -0.400
CA    HID      -0.000
HN    HID       0.400
HA    HID       0.000
C     HID       0.550
O     HID      -0.550
CB    HID       0.125
HB1   HID       0.000
HB2   HID       0.000
CG    HID      -0.125
ND1   HID      -0.400
CE1   HID       0.155
NE2   HID      -0.560
CD2   HID       0.155
HD1   HID       0.400
HE1   HID       0.125
HD2   HID       0.125
N     ILE      -0.400
CA    ILE      -0.000
HN    ILE       0.400
HA    ILE       0.000
C     ILE       0.550
O     ILE      -0.550
CB    ILE       0.000
HB    ILE       0.000
CG2   ILE       0.000
HG1   ILE       0.000
HG2   ILE       0.000
HG3   ILE       0.000
HG21  ILE       0.000
HG22  ILE       0.000
HG23  ILE       0.000
CG1   ILE       0.000
HG11  ILE       0.000
HG12  ILE       0.000
CD1   ILE       0.000
HD1   ILE       0.000
HD2   ILE       0.000
HD3   ILE       0.000
HD11  ILE       0.000
HD12  ILE       0.000
HD13  ILE       0.000
N     LEU      -0.400
CA    LEU      -0.000
HN    LEU       0.400
HA    LEU       0.000
C     LEU       0.550
O     LEU      -0.550
CB    LEU       0.000
HB1   LEU       0.000
HB2   LEU       0.000
CG    LEU       0.000
HG    LEU       0.000
CD1   LEU       0.000
HD1   LEU       0.000
HD2   LEU       0.000
HD3   LEU       0.000
HD11  LEU       0.000
HD12  LEU       0.000
HD13  LEU       0.000
CD2   LEU       0.000
HD21  LEU       0.000
HD22  LEU       0.000
HD23  LEU       0.000
N     LYS      -0.400             ! charged lysine
CA    LYS      -0.000
HN    LYS       0.400
HA    LYS       0.000
C     LYS       0.550
O     LYS      -0.550
CB    LYS       0.000
HB1   LYS       0.000
HB2   LYS       0.000
CG    LYS       0.000
HG1   LYS       0.000
HG2   LYS       0.000
CD    LYS       0.000
HD1   LYS       0.000
HD2   LYS       0.000
CE    LYS       0.330
HE1   LYS       0.000
HE2   LYS       0.000
NZ    LYS      -0.320
HZ1   LYS       0.330
HZ2   LYS       0.330
HZ3   LYS       0.330
N     LY0      -0.400             ! neutral lysine
CA    LY0      -0.000
HN    LY0       0.400
HA    LY0       0.000
C     LY0       0.550
O     LY0      -0.550
CB    LY0       0.000
HB1   LY0       0.000
HB2   LY0       0.000
CG    LY0       0.000
HG1   LY0       0.000
HG2   LY0       0.000
CD    LY0       0.000
HD1   LY0       0.000
HD2   LY0       0.000
CE    LY0       0.000
HE1   LY0       0.000
HE2   LY0       0.000
NZ    LY0      -0.780
HZ1   LY0       0.390
HZ2   LY0       0.390
N     MET      -0.400
CA    MET      -0.000
HN    MET       0.400
HA    MET       0.000
C     MET       0.550
O     MET      -0.550
CB    MET       0.000
HB1   MET       0.000
HB2   MET       0.000
CG    MET       0.265
HG1   MET       0.000
HG2   MET       0.000
SD    MET      -0.530
CE    MET       0.265
HE1   MET       0.000
HE2   MET       0.000
HE3   MET       0.000
N     PHE      -0.400
CA    PHE      -0.000
HN    PHE       0.400
HA    PHE       0.000
C     PHE       0.550
O     PHE      -0.550
CB    PHE       0.125
HB1   PHE       0.000
HB2   PHE       0.000
CG    PHE      -0.125
CD1   PHE      -0.125
HD1   PHE       0.125
CE1   PHE      -0.125
HE1   PHE       0.125
CZ    PHE      -0.125
HZ    PHE       0.125
CE2   PHE      -0.125
HE2   PHE       0.125
CD2   PHE      -0.125
HD2   PHE       0.125
N     PRO      -0.560
CA    PRO       0.280
HA    PRO       0.000
CD    PRO       0.280
HD1   PRO       0.000
HD2   PRO       0.000
C     PRO       0.550
O     PRO      -0.550
CB    PRO       0.000
HB1   PRO       0.000
HB2   PRO       0.000
CG    PRO       0.000
HG1   PRO       0.000
HG2   PRO       0.000
N     SER      -0.400
CA    SER      -0.000
HN    SER       0.400
HA    SER       0.000
C     SER       0.550
O     SER      -0.550
CB    SER       0.000
HB1   SER       0.000
HB2   SER       0.000
OG    SER      -0.490
HG    SER       0.490
N     THR      -0.400
CA    THR      -0.000
HN    THR       0.400
HA    THR       0.000
C     THR       0.550
O     THR      -0.550
CB    THR       0.000
HB    THR       0.000
HB1   THR       0.000
OG1   THR      -0.490
HG1   THR       0.490
CG2   THR       0.000
HG2   THR       0.000
HG21  THR       0.000
HG22  THR       0.000
HG23  THR       0.000
N     TRP      -0.400
CA    TRP      -0.000
HN    TRP       0.400
HA    TRP       0.000
C     TRP       0.550
O     TRP      -0.550
CB    TRP       0.125
HB1   TRP       0.000
HB2   TRP       0.000
CG    TRP      -0.125
CD1   TRP      -0.125
NE1   TRP      -0.400
CE2   TRP       0.000
CD2   TRP      -0.000
HD1   TRP       0.125
HE1   TRP       0.400
CE3   TRP      -0.125
HE3   TRP       0.125
CZ3   TRP      -0.125
HZ3   TRP       0.125
CH2   TRP      -0.125
HH2   TRP       0.125
CZ2   TRP      -0.125
HZ2   TRP       0.125
N     TYR      -0.400
CA    TYR      -0.000
HN    TYR       0.400
HA    TYR       0.000
C     TYR       0.550
O     TYR      -0.550
CB    TYR       0.125
HB1   TYR       0.000
HB2   TYR       0.000
CG    TYR      -0.125
CD1   TYR      -0.125
HD1   TYR       0.125
CE1   TYR      -0.125
HE1   TYR       0.125
CZ    TYR       0.055
OH    TYR      -0.490
HH    TYR       0.435
CE2   TYR      -0.125
HE2   TYR       0.125
CD2   TYR      -0.125
HD2   TYR       0.125
N     TY-      -0.400
CA    TY-      -0.000
HN    TY-       0.400
HA    TY-       0.000
C     TY-       0.550
O     TY-      -0.550
CB    TY-       0.125
HB1   TY-       0.000
HB2   TY-       0.000
CG    TY-      -0.195
CD1   TY-      -0.195
HD1   TY-       0.125
CE1   TY-      -0.195
HE1   TY-       0.125
CZ    TY-      -0.070
OH    TY-      -0.580
HH    TY-       0.000
CE2   TY-      -0.195
HE2   TY-       0.125
CD2   TY-      -0.195
HD2   TY-       0.125
N     VAL      -0.400
CA    VAL      -0.000
HN    VAL       0.400
HA    VAL       0.000
C     VAL       0.550
O     VAL      -0.550
CB    VAL       0.000
HB    VAL       0.000
CG1   VAL       0.000
HG1   VAL       0.000
HG2   VAL       0.000
HG3   VAL       0.000
HG11  VAL       0.000
HG12  VAL       0.000
HG13  VAL       0.000
CG2   VAL       0.000
HG21  VAL       0.000
HG22  VAL       0.000
HG23  VAL       0.000
CA    ACE       0.000         !neutral N-cap
HA1   ACE       0.000
HA2   ACE       0.000
HA3   ACE       0.000
C     ACE       0.550
O     ACE      -0.550
N     N-M      -0.400         !neutral C-cap
CA    N-M      -0.000
HN1   N-M       0.400
H1    N-M       0.400
HA1   N-M       0.000
HA2   N-M       0.000
HA3   N-M       0.000
N     BKN      -0.780         !neutral N-terminus
CA    BKN      -0.000
HN1   BKN       0.390
HN2   BKN       0.390
H1    BKN       0.390
H2    BKN       0.390
HA    BKN       0.000
C     BKN       0.550
O     BKN      -0.550
N     BK+      -0.320         !charged N-terminus
CA    BK+       0.330         !this is from LYS; alternative: model on ARG)
HN1   BK+       0.330
HN2   BK+       0.330
HN3   BK+       0.330
H1    BK+       0.330
H2    BK+       0.330
H3    BK+       0.330
HA    BK+       0.000
HA    BK+       0.000
C     BK+       0.550
O     BK+      -0.550
N     BKC      -0.400         !neutral C-terminus
HN    BKC       0.400
CA    BKC      -0.000
HA    BKC       0.000
C     BKC       0.550
O1    BKC      -0.495
O2    BKC      -0.490
H2    BKC       0.435
N     BK-      -0.400         !charged C-teminus
HN    BK-       0.400
CA    BK-      -0.000
HA    BK-       0.000
C     BK-       0.100
O1    BK-      -0.550
O2    BK-      -0.550
N     PRN      -0.500         !N-terminal proline, neutral
HN    PRN       0.500
CA    PRN       0.000
HA    PRN       0.000
CD    PRN       0.000
HD1   PRN       0.000
HD2   PRN       0.000
C     PRN       0.550
O     PRN      -0.550
CB    PRN       0.000
HB1   PRN       0.000
HB2   PRN       0.000
CG    PRN       0.000
HG1   PRN       0.000
HG2   PRN       0.000
N     PR+      -0.320         !N-terminal proline, charged
HN1   PR+       0.330
HN2   PR+       0.330
H1    PR+       0.330
H2    PR+       0.330
CA    PR+       0.330
HA    PR+       0.000
CD    PR+       0.330
HD1   PR+       0.000
HD2   PR+       0.000
C     PR+       0.550
O     PR+      -0.550
CB    PR+       0.000
HB1   PR+       0.000
HB2   PR+       0.000
CG    PR+       0.000
HG1   PR+       0.000
HG2   PR+       0.000
OH    H2O      -0.72
HH1   H2O       0.36
HH2   H2O       0.36
