!CORRESPONDENCE OF PDB TYPES WITH CHARGES & NUMERICAL TYPE INDICATORS
!
! --AMBER united-atom charges, based on Weiner et al.,
! JACS 106, 765 (1984)
! --names as per AMBER convention
!
! --termini not from the reference above; 0.416=(0.248 + 1.0)/3 
! --0.248 is the amide H charge in the residues above
! --simplistic way of making the N-terminus have a net charge of +1
! and the C-terminus have a net charge of -1
!
!aaaxxxrrrnnnncqqqqqqqqxtt   format (A4, 3x, A3, A4, A1, F8.3, 1x, I2) 
!
 N     ALA       -0.494  8
 H     ALA        0.302  6
 CA    ALA        0.045  5
 HA    ALA        0.023  7
 CB    ALA       -0.091  5
 1HB   ALA        0.043  7
 2HB   ALA        0.043  7
 3HB   ALA        0.043  7
 C     ALA        0.673  1
 O     ALA       -0.585 11
 N     ALB       -0.520  8
 CA    ALB        0.215  5
 C     ALB        0.526  1
 O     ALB       -0.900 11
 HN    ALB        0.648  6
 CB    ALB        0.031  5
 N     ARG       -0.494  8
 H     ARG        0.302  6
 CA    ARG        0.030  5
 HA    ARG        0.048  7
 CB    ARG        0.004  5
 2HB   ARG        0.026  7
 3HB   ARG        0.026  7
 CG    ARG       -0.003  5
 2HG   ARG        0.031  7
 3HG   ARG        0.031  7
 CD    ARG        0.101  5
 2HD   ARG        0.058  7
 3HD   ARG        0.058  7
 NE    ARG       -0.511  8
 HE    ARG        0.323  6
 CZ    ARG        0.871  1
 NH1   ARG       -0.835  8
1HH1   ARG        0.420  6
2HH1   ARG        0.420  6
 NH2   ARG       -0.835  8
1HH2   ARG        0.420  6
2HH2   ARG        0.420  6
 C     ARG        0.673  1
 O     ARG       -0.585 11
 N     ARH       -0.520  8
 C     ARH        0.526  1
 O     ARH       -0.900 11
 CA    ARH        0.237  5
 CB    ARH        0.049  5
 CG    ARH        0.058  5
 CD    ARH        0.111  5
 NE    ARH       -0.493  8
 CZ    ARH        0.813  1
 NH1   ARH       -0.635  8
 NH2   ARH       -0.634  8
 HN    ARH        0.648  6
 HNE   ARH        0.294  6
HN11   ARH        0.361  6
HN12   ARH        0.362  6
HN21   ARH        0.361  6
HN22   ARH        0.362  6
 N     ASN       -0.494  8
 H     ASN        0.302  6
 CA    ASN        0.055  5
 HA    ASN        0.041  7
 CB    ASN       -0.194  5
 1HB   ASN        0.083  7
 2HB   ASN        0.083  7
 CG    ASN        0.666  1
 OD1   ASN       -0.575 11
 ND2   ASN       -0.775  8
1HD2   ASN        0.360  6
2HD2   ASN        0.360  6
 C     ASN        0.673  1
 O     ASN       -0.585 11
 N     ASO       -0.520  8
 CA    ASO        0.217  5
 C     ASO        0.526  1
 O     ASO       -0.900 11
 CB    ASO        0.003  5
 ND2   ASO       -0.867  8
 AD2   ASO       -0.867  8
 CG    ASO        0.575  1
 OD1   ASO       -0.870 11
 AD1   ASO       -0.870 11
 HN    ASO        0.648  6
HND1   ASO        0.544  6
HND2   ASO        0.544  6
 N     ASP       -0.494  8
 H     ASP        0.302  6
 CA    ASP       -0.167  5
 HA    ASP        0.066  7
 CB    ASP        0.002  5
 2HB   ASP       -0.021  7
 3HB   ASP       -0.021  7
 CG    ASP        0.767  1
 OD1   ASP       -0.761 11
 OD2   ASP       -0.761 11
 C     ASP        0.673  1
 O     ASP       -0.585 11
 OD1   ASQ       -0.706 11
 OD2   ASQ       -0.706 11
 CA    ASQ        0.246  5
 CB    ASQ       -0.208  5
 CG    ASQ        0.620  1
 N     ASQ       -0.520  8
 C     ASQ        0.526  1
 O     ASQ       -0.900 11
 HN    ASQ        0.648  6
 N     ASH       -0.494  8
 H     ASH        0.302  6
 CA    ASH        0.112  5
 HA    ASH        0.011  7
 CB    ASH       -0.042  5
 2HB   ASH        0.045  7
 3HB   ASH        0.045  7
 CG    ASH        0.607  1
 OD1   ASH       -0.544 12
 OD2   ASH       -0.570 11
 HD2   ASH        0.440  6
 C     ASH        0.673  1
 O     ASH       -0.585 11
 N     CYS       -0.494  8
 H     CYS        0.302  6
 CA    CYS        0.081  4
 HA    CYS        0.027  7
 CB    CYS       -0.005  5
 2HB   CYS        0.045  7
 3HB   CYS        0.045  7
 SG    CYS       -0.243 14
 HG    CYS        0.155  6
 C     CYS        0.673  1
 O     CYS       -0.585 11
 N     CYT       -0.520  8
 C     CYT        0.526  1
 O     CYT       -0.900 11
 CA    CYT        0.146  5
 CB    CYT        0.100  5
 SG    CYT       -0.535 14
 HN    CYT        0.648  6
 HSG   CYT        0.535  6
 N     CYX       -0.494  8
 H     CYX        0.302  6
 CA    CYX        0.060  4
 HA    CYX        0.036  7
 CB    CYX        0.003  5
 2HB   CYX        0.047  7
 3HB   CYX        0.047  7
 SG    CYX       -0.089 14
 C     CYX        0.673  1
 O     CYX       -0.585 11
 N     CYY       -0.520  8
 C     CYY        0.526  1
 O     CYY       -0.900 11
 CA    CYY        0.088  4
 CB    CYY        0.143  3
 SG    CYY        0.015 14
 HN    CYY        0.648  6
 N     GLN       -0.494  8
 H     GLN        0.302  6
 CA    GLN       -0.030  4
 HA    GLN        0.038  7
 CB    GLN        0.141  5
 2HB   GLN       -0.002  7
 3HB   GLN       -0.002  7
 CG    GLN       -0.282  5
 2HG   GLN        0.114  7
 3HG   GLN        0.114  7
 CD    GLN        0.705  1
 OE1   GLN       -0.616 11
 NE2   GLN       -0.779  8
1HE2   GLN        0.352  6
2HE2   GLN        0.352  6
 C     GLN        0.673  1
 O     GLN       -0.585 11
 N     GLO       -0.520  8
 CA    GLO        0.210  4
 C     GLO        0.526  1
 O     GLO       -0.900 11
 CB    GLO        0.053  3
 CG    GLO       -0.043  3
 NE2   GLO       -0.867  8
 AE2   GLO       -0.867  8
 CD    GLO        0.675  1
 OE1   GLO       -0.870 11
 AE1   GLO       -0.870 11
 HN    GLO        0.648  6
HNE1   GLO        0.544  6
HNE2   GLO        0.544  6
 N     GLU       -0.494  8
 H     GLU        0.302  6
 CA    GLU       -0.238  5
 HA    GLU        0.094  7
 CB    GLU        0.305  5
 2HB   GLU       -0.070  7
 3HB   GLU       -0.070  7
 CG    GLU       -0.167  5
 2HG   GLU        0.031  7
 3HG   GLU        0.031  7
 CD    GLU        0.661  1
 OE1   GLU       -0.736 11
 OE2   GLU       -0.736 11
 C     GLU        0.673  1
 O     GLU       -0.585 11
 OE1   GLV       -0.706 11
 OE2   GLV       -0.706 11
 CD    GLV        0.620  1
 N     GLV       -0.520  8
 C     GLV        0.526  1
 O     GLV       -0.900 11
 CA    GLV        0.246  4
 CB    GLV        0.000  3
 CG    GLV       -0.208  3
 HN    GLV        0.648  6
 N     GLY       -0.494  8
 H     GLY        0.302  6
 CA    GLY       -0.033  5
 2HA   GLY        0.069  7
 3HA   GLY        0.069  7
 C     GLY        0.673  1
 O     GLY       -0.585 11
 N     GLZ       -0.520  8
 CA    GLZ        0.246  4
 C     GLZ        0.526  1
 O     GLZ       -0.900 11
 HN    GLZ        0.648  6
 N     HID       -0.494  8
 H     HID        0.302  6
 CA    HID        0.086  5
 HA    HID        0.007  7
 CB    HID       -0.060  5
 2HB   HID        0.037  7
 3HB   HID        0.037  7
 CG    HID        0.059  1
 ND1   HID       -0.165  8
 1HD   HID        0.272  6
 CE1   HID        0.099  1
 1HE   HID        0.102  7
 NE2   HID       -0.471  8
 CD2   HID        0.010  1
 2HD   HID        0.093  7
 C     HID        0.673  1
 O     HID       -0.585 11
 N     HIC       -0.520  8
 C     HIC        0.526  1
 O     HIC       -0.900 11
 CA    HIC        0.219  4
 CB    HIC        0.060  3
 CG    HIC        0.089  1
 CD2   HIC        0.145  1
 AD2   HIC        0.145  1
 CE1   HIC        0.384  1
 AE1   HIC        0.384  1
 ND1   HIC       -0.444  8
 AD1   HIC       -0.444  8
 NE2   HIC       -0.527  8
 AE2   HIC       -0.527  8
 HN    HIC        0.648  6
 HND   HIC        0.320  6
 N     HIE       -0.494  8
 H     HIE        0.302  6
 CA    HIE        0.038  4
 HA    HIE        0.022  7
 CB    HIE       -0.041  3
 2HB   HIE        0.048  7
 3HB   HIE        0.048  7
 CG    HIE        0.250  1
 ND1   HIE       -0.567  8
 CE1   HIE        0.231  1
 1HE   HIE        0.068  6
 NE2   HIE       -0.211  8
 2HE   HIE        0.290  6
 CD2   HIE       -0.228  1
 2HD   HIE        0.157  6
 C     HIE        0.673  1
 O     HIE       -0.585 11
 N     HIE       -0.520  8
 C     HIE        0.526  1
 O     HIE       -0.500 11
 CA    HIE        0.219  4
 CB    HIE        0.060  3
 CG    HIE        0.112  1
 CD2   HIE        0.122  1
 AD2   HIE        0.122  1
 CE1   HIE        0.384  1
 AE1   HIE        0.384  1
 ND1   HIE       -0.527  8
 AD1   HIE       -0.527  8
 NE2   HIE       -0.444  8
 AE2   HIE       -0.444  8
 HN    HIE        0.248  6
 HNE   HIE        0.320  6
 N     HIF       -0.520  8
 C     HIF        0.526  1
 O     HIF       -0.900 11
 CA    HIF        0.219  4
 CB    HIF        0.060  3
 CG    HIF        0.112  1
 CD2   HIF        0.122  1
 AD2   HIF        0.122  1
 CE1   HIF        0.384  1
 AE1   HIF        0.384  1
 ND1   HIF       -0.527  8
 AD1   HIF       -0.527  8
 NE2   HIF       -0.444  8
 AE2   HIF       -0.444  8
 HN    HIF        0.648  6
 HNE   HIF        0.320  6
 N     HIP       -0.494  8
 H     HIP        0.302  6
 CA    HIP        0.229  5
 HA    HIP       -0.022  7
 CB    HIP       -0.036  5
 2HB   HIP        0.049  7
 3HB   HIP        0.049  7
 CG    HIP        0.088  1
 ND1   HIP       -0.019  8
 1HD   HIP        0.296  6
 CE1   HIP       -0.073  1
 1HE   HIP        0.212  6
 NE2   HIP       -0.029  8
 2HE   HIP        0.315  6
 CD2   HIP       -0.145  1
 2HD   HIP        0.190  6
 C     HIP        0.673  1
 O     HIP       -0.585 11
 N     HIQ       -0.520  8
 C     HIQ        0.526  1
 O     HIQ       -0.900 11
 CA    HIQ        0.195  4
 CB    HIQ        0.211  3
 CG    HIQ        0.103  1
 CD2   HIQ        0.353  1
 AD2   HIQ        0.353  1
 CE1   HIQ        0.719  1
 AE1   HIQ        0.719  1
 ND1   HIQ       -0.613  8
 AD1   HIQ       -0.613  8
 NE2   HIQ       -0.686  8
 AE2   HIQ       -0.686  8
 HN    HIQ        0.648  6
 HND   HIQ        0.478  6
 HNE   HIQ        0.486  6
 N     HIS       -0.520  8
 C     HIS        0.526  1
 O     HIS       -0.500 11
 CA    HIS        0.195  4
 CB    HIS        0.211  3
 CG    HIS        0.103  1
 CD2   HIS        0.353  1
 AD2   HIS        0.353  1
 CE1   HIS        0.719  1
 AE1   HIS        0.719  1
 ND1   HIS       -0.613  8
 AD1   HIS       -0.613  8
 NE2   HIS       -0.686  8
 AE2   HIS       -0.686  8
 HN    HIS        0.248  6
 HND   HIS        0.478  6
 HNE   HIS        0.486  6
 N     HIT       -0.520  8
 C     HIT        0.526  1
 O     HIT       -0.900 11
 CA    HIT        0.195  4
 CB    HIT        0.211  3
 CG    HIT        0.103  1
 CD2   HIT        0.353  1
 AD2   HIT        0.353  1
 CE1   HIT        0.719  1
 AE1   HIT        0.719  1
 ND1   HIT       -0.613  8
 AD1   HIT       -0.613  8
 NE2   HIT       -0.686  8
 AE2   HIT       -0.686  8
 HN    HIT        0.648  6
 HND   HIT        0.478  6
 HNE   HIT        0.486  6
 N     ILE       -0.494  8
 H     ILE        0.302  6
 CA    ILE       -0.026  5
 HA    ILE        0.064  7
 CB    ILE        0.059  4
 HB    ILE        0.026  7
 CG2   ILE       -0.303  2
1HG2   ILE        0.082  7
2HG2   ILE        0.082  7
3HG2   ILE        0.082  7
 CG1   ILE       -0.021  5
2HG1   ILE        0.028  7
3HG1   ILE        0.028  7
 CD1   ILE       -0.094  5
1HD1   ILE        0.032  7
1HD2   ILE        0.032  7
1HD3   ILE        0.032  7
 C     ILE        0.673  1
 O     ILE       -0.585 11
 C     ILF        0.526  1
 O     ILF       -0.900 11
 CA    ILF        0.199  4
 CB    ILF        0.030  4
 CG1   ILF        0.017  3
 CG2   ILF        0.001  2
 CD1   ILF       -0.001  2
 HN    ILF        0.648  6
 N     LEU       -0.494  8
 H     LEU        0.302  6
 CA    LEU       -0.010  5
 HA    LEU        0.043  7
 CB    LEU       -0.132  5
 HB2   LEU        0.032  7
 HB3   LEU        0.032  7
 CG    LEU        0.443  5
 HG    LEU       -0.066  7
 CD1   LEU       -0.431  5
1HD1   LEU        0.104  7
2HD1   LEU        0.104  7
3HD1   LEU        0.104  7
 CD2   LEU       -0.431  5
1HD2   LEU        0.104  7
2HD2   LEU        0.104  7
3HD2   LEU        0.104  7
 C     LEU        0.673  1
 O     LEU       -0.585 11
 N     LEV       -0.520  8
 C     LEV        0.526  1
 O     LEV       -0.900 11
 CA    LEV        0.204  4
 CB    LEV        0.016  3
 CG    LEV        0.054  4
 CD1   LEV       -0.014  2
 CD2   LEV       -0.014  2
 HN    LEV        0.648  6
 N     LYS       -0.494  8
 H     LYS        0.302  6
 CA    LYS        0.034  5
 HA    LYS        0.046  7
 CB    LYS       -0.020  5
 HB2   LYS        0.014  7
 HB3   LYS        0.014  7
 CG    LYS       -0.023  5
 HG2   LYS        0.043  7
 HG3   LYS        0.043  7
 CD    LYS       -0.057  5
 HD2   LYS        0.060  7
 HD3   LYS        0.060  7
 CE    LYS        0.146  5
 HE2   LYS        0.047  7
 HE3   LYS        0.047  7
 NZ    LYS       -0.213  9
 HZ1   LYS        0.287  6
 HZ2   LYS        0.287  6
 HZ3   LYS        0.287  6
 C     LYS        0.637  1
 O     LYS       -0.585 11
 N     LYT       -0.520  8
 C     LYT        0.526  1
 O     LYT       -0.900 11
 CA    LYT        0.227  4
 CB    LYT        0.039  3
 CG    LYT        0.053  3
 CD    LYT        0.048  3
 CE    LYT        0.218  3
 NZ    LYT       -0.272  9
 HN    LYT        0.648  6
HNZ1   LYT        0.311  6
HNZ2   LYT        0.311  6
HNZ3   LYT        0.311  6
 N     MET       -0.494  8
 H     MET        0.302  6
 CA    MET        0.011  5
 HA    MET        0.032  7
 CB    MET        0.094  5
 HB2   MET       -0.019  7
 HB3   MET       -0.019  7
 CG    MET       -0.013  5
 HG2   MET        0.070  7
 HG3   MET        0.070  7
 SD    MET       -0.239 14
 CE    MET       -0.055  5
 HE1   MET        0.058  7
 HE2   MET        0.058  7
 HE3   MET        0.058  7
 C     MET        0.673  1
 O     MET       -0.585 11
 N     MEU       -0.520  8
 C     MEU        0.526  1
 O     MEU       -0.900 11
 CA    MEU        0.137  4
 CB    MEU        0.037  3
 CG    MEU        0.090  3
 SD    MEU       -0.025 14
 CE    MEU        0.007  2
 HN    MEU        0.648  6
 N     PHE       -0.494  8
 H     PHE        0.302  6
 CA    PHE        0.042  5
 HA    PHE        0.018  7
 CB    PHE       -0.002  5
 HB2   PHE        0.024  7
 HB3   PHE        0.024  7
 CG    PHE        0.029  1
 CD1   PHE       -0.105  1
 HD1   PHE        0.112  6
 CE1   PHE       -0.151  1
 HE1   PHE        0.116  6
 CZ    PHE       -0.077  1
 HZ    PHE        0.100  6
 CE2   PHE       -0.151  1
 HE2   PHE        0.116  6
 CD2   PHE       -0.105  1
 HD2   PHE        0.112  6
 C     PHE        0.673  1
 O     PHE       -0.585 11
 N     PHF       -0.520  8
 C     PHF        0.526  1
 O     PHF       -0.900 11
 CA    PHF        0.214  4
 CB    PHF        0.038  3
 CG    PHF        0.011  1
 CD1   PHF       -0.011  1
 CD2   PHF       -0.011  1
 CE1   PHF        0.004  1
 CE2   PHF        0.004  1
 CZ    PHF       -0.003  1
 HN    PHF        0.648  6
 N     PRO       -0.275  8
 CD    PRO        0.063  5
 HD2   PRO        0.027  7
 HD3   PRO        0.027  7
 CG    PRO        0.063  5
 HG2   PRO        0.006  7
 HG3   PRO        0.006  7
 CB    PRO        0.026  5
 HB2   PRO        0.021  7
 HB3   PRO        0.021  7
 CA    PRO       -0.150  5
 HA    PRO        0.076  7
 C     PRO        0.673  1
 O     PRO       -0.585 11
 N     PRP       -0.257  8
 CA    PRP        0.112  4
 C     PRP        0.526  1
 O     PRP       -0.500 11
 CB    PRP       -0.001  3
 CG    PRP        0.036  3
 CD    PRP        0.084  3
 N     SER       -0.494  8
 H     SER        0.302  6
 CA    SER        0.072  5
 HA    SER        0.016  7
 CB    SER        0.135  5
 HB2   SER        0.036  7
 HB3   SER        0.036  7
 OG    SER       -0.559 12
 HG    SER        0.369  6
 C     SER        0.673  1
 O     SER       -0.585 11
 N     SES       -0.520  8
 C     SES        0.526  1
 O     SES       -0.900 11
 CA    SES        0.292  4
 CB    SES        0.194  3
 OG    SES       -0.950 12
 HN    SES        0.648  6
 HOG   SES        0.710  6
 N     THR       -0.494  8
 H     THR        0.302  6
 CA    THR        0.070  5
 HA    THR        0.016  7
 CB    THR        0.404  5
 HB    THR       -0.091  7
 CG2   THR       -0.212  5
1HG2   THR        0.050  7
2HG2   THR        0.050  7
3HG2   THR        0.050  7
 OG1   THR       -0.637 12
 HG1   THR        0.405  6
 C     THR        0.673  1
 O     THR       -0.585 11
 N     THS       -0.520  8
 C     THS        0.526  1
 O     THS       -0.900 11
 OG1   THS       -0.950 12
 CA    THS        0.268  4
 CB    THS        0.211  4
 CG2   THS        0.007  2
 HN    THS        0.648  6
 HOG   THS        0.710  6
 N     TRP       -0.494  8
 H     TRP        0.302  6
 CA    TRP        0.023  5
 HA    TRP        0.038  7
 CB    TRP       -0.017  5
 HB2   TRP        0.031  7
 HB3   TRP        0.031  7
 CG    TRP       -0.099  1
 CD1   TRP       -0.081  1
 HD1   TRP        0.143  6
 NE1   TRP       -0.354  8
 HE1   TRP        0.340  6
 CE2   TRP        0.166  1
 CZ2   TRP       -0.228  1
 HZ2   TRP        0.138  6
 CH2   TRP       -0.111  1
 HH2   TRP        0.108  6
 CZ3   TRP       -0.149  1
 HZ3   TRP        0.109  6
 CE3   TRP       -0.216  1
 HE3   TRP        0.156  6
 CD2   TRP        0.077  1
 C     TRP        0.673  1
 O     TRP       -0.585 11
 N     TRQ       -0.520  8
 C     TRQ        0.526  1
 O     TRQ       -0.900 11
 CA    TRQ        0.248  4
 CB    TRQ        0.020  3
 CG    TRQ        0.046  1
 CD1   TRQ        0.117  1
 CD2   TRQ       -0.275  1
 NE1   TRQ       -0.730  8
 CE2   TRQ        0.000  1
 CE3   TRQ        0.145  1
 CZ2   TRQ        0.029  1
 CZ3   TRQ       -0.082  1
 CH2   TRQ        0.034  1
 HN    TRQ        0.648  6
 HNE   TRQ        0.694  6
 N     TYR       -0.494  8
 H     TYR        0.302  6
 CA    TYR       -0.001  5
 HA    TYR        0.056  7
 CB    TYR        0.021  5
 HB2   TYR        0.022  7
 HB3   TYR        0.022  7
 CG    TYR       -0.002  1
 CD1   TYR       -0.146  1
 HD1   TYR        0.119  6
 CE1   TYR       -0.185  1
 HE1   TYR        0.137  6
 CZ    TYR        0.216  1
 OH    TYR       -0.476 12
 HH    TYR        0.358  6
 CE2   TYR       -0.185  1
 HE2   TYR        0.137  6
 CD2   TYR       -0.146  1
 HD2   TYR        0.119  6
 C     TYR        0.673  1
 O     TYR       -0.585 11
 N     TYS       -0.520  8
 C     TYS        0.526  1
 O     TYS       -0.900 11
 OH    TYS       -0.768 12
 CA    TYS        0.245  4
 CB    TYS        0.022  3
 CG    TYS       -0.001  1
 CD1   TYS       -0.035  1
 CD2   TYS       -0.035  1
 CE1   TYS        0.100  1
 CE2   TYS        0.100  1
 CZ    TYS       -0.121  1
 HN    TYS        0.648  6
 HOH   TYS        0.739  6
 N     VAL       -0.494  8
 H     VAL        0.302  6
 CA    VAL       -0.053  5
 HA    VAL        0.039  7
 CB    VAL        0.367  5
 HB    VAL       -0.015  7
 CG1   VAL       -0.358  5
1HG1   VAL        0.080  7
2HG1   VAL        0.080  7
3HG1   VAL        0.080  7
 CG2   VAL       -0.358  5
1HG2   VAL        0.080  7
2HG2   VAL        0.080  7
3HG2   VAL        0.080  7
 C     VAL        0.673  1
 O     VAL       -0.585 11
 N     VAM       -0.520  8
 C     VAM        0.526  1
 O     VAM       -0.900 11
 CA    VAM        0.201  4
 CB    VAM        0.033  4
 CG1   VAM        0.006  2
 CG2   VAM        0.006  2
 HN    VAM        0.648  6
 O     ACE       -0.500 11
 C     ACE        0.526  1
 CH3   ACE       -0.026  2
 N     NME       -0.520  8
 HN    NME        0.248  6
 CM    NME        0.272  2
 HN1              0.416  6         N-TERMINAL H
 HN2              0.416  6         N-TERMINAL H
 HN3              0.416  6         N-TERMINAL H
 HN1   PRO        0.500  6
 HN2   PRO        0.500  6
 HN3   PRO        0.500  6
 OT              -1.00  11         C-TERMINAL OXT
 OXT             -1.00  11         C-TERMINAL OXT
 OT1             -0.75  11         C-TERMINAL OXYGENS,
 OT2             -0.75  11           CHARGE-EQUALIZED
 OH2   TIP       -0.834 12
 H1    TIP        0.417  6
 H2    TIP        0.417  6
 OW    WAT       -0.834 12
 HW1   WAT        0.417  6
 HW2   WAT        0.417  6
 OH2   SPC       -0.820 12
 H1    SPC        0.410  6
 H2    SPC        0.410  6
 NA               1.00  19
 CU               2.00  20
 ZN               2.00  26
 FE               2.00  20
 MG               2.00  20
 MN               2.00  20
 LI               1.00  20
 AL               3.00  20
 CA               2.00  21
 CL              -1.00  22
 LJ               0.00  23         LENNARD-JONES WATER PARTICLE
 LP               0.00   6         LONE PAIR
 C     CBX        0.000  1
 O1    CBX        0.000 11
 O2    CBX        0.000 11

 C1    GAR        0.194  4
 O6    GAR       -0.240 12
 C2    GAR        0.194  4
 O8    GAR       -0.240 12
 C3    GAR        0.292  4
 O4    GAR       -0.510 12
 C5    GAR        0.211  4
 C10   GAR        0.211  3
 O12   GAR       -0.510 12
 N19   GAR       -0.272  8
 C21   GAR        0.526  1
 O22   GAR       -0.500 11
 C23   GAR        0.246  3
 N24   GAR        1.000  9
 P15   GAR        1.390 13
 O16   GAR       -0.847 12
 O17   GAR       -0.847 12
 O18   GAR       -0.847 12

 P1    NAP        1.390 13
 O2    NAP       -0.500 12
 O3    NAP       -0.500 11
 O4    NAP       -0.500 12
 C5    NAP        0.353  3
 C6    NAP        0.353  4
 O7    NAP       -0.500 12
 C8    NAP        0.353  4
 O9    NAP       -0.500 12
 C10   NAP        0.353  4
 O11   NAP       -0.500 12
 C12   NAP        0.353  4
 N13   NAP       -0.520 10
 C14   NAP        0.353  1
 N15   NAP       -0.520  8
 C16   NAP        0.353  1
 C17   NAP        0.353  1
 N18   NAP       -0.520 10
 N19   NAP       -0.520  8
 C20   NAP        0.353  1
 N21   NAP       -0.520  8
 C22   NAP        0.353  1
 O23   NAP       -0.500 12
 P24   NAP        1.390 13
 O25   NAP       -0.500 12
 O26   NAP       -0.500 11
 O27   NAP       -0.500 12
 C28   NAP        0.353  3
 C29   NAP        0.353  4
 O30   NAP       -0.500 12
 C31   NAP        0.353  4
 O32   NAP       -0.500 12
 C33   NAP        0.353  4
 O34   NAP       -0.500 12
 C35   NAP        0.353  4
 N36   NAP        0.213  8
 C37   NAP        0.240  1
 C38   NAP       -0.133  1
 C39   NAP        0.333  1
 O40   NAP       -0.299 11
 N41   NAP        0.085  8
 C42   NAP        0.258  1
 C43   NAP        0.068  1
 C44   NAP        0.371  1
 P45   NAP        1.390 13
 O46   NAP       -0.500 12
 O47   NAP       -0.500 12
 O48   NAP       -0.500 11

 OP3   NAP       -0.500 12
 OP2   NAP       -0.500 12
 OP1   NAP       -0.500 12
 NP    NAP        1.390 13
 NO5   NAP       -0.500 12
 NC5   NAP        0.353  4
 NC4   NAP        0.353  4
 NC3   NAP        0.353  4
 NO3   NAP       -0.500 12
 NO4   NAP       -0.500 12
 NO2   NAP       -0.500 12
 NO1   NAP       -0.500 12

 P1    NAH        1.390 13
 O2    NAH       -0.500 12
 O3    NAH       -0.500 11
 O4    NAH       -0.500 12
 C5    NAH        0.353  3
 C6    NAH        0.353  4
 O7    NAH       -0.500 12
 C8    NAH        0.353  4
 O9    NAH       -0.500 12
 C10   NAH        0.353  4
 O11   NAH       -0.500 12
 C12   NAH        0.353  4
 N13   NAH       -0.520 10
 C14   NAH        0.353  1
 N15   NAH       -0.520  8
 C16   NAH        0.353  1
 C17   NAH        0.353  1
 N18   NAH       -0.520 10
 N19   NAH       -0.520  8
 C20   NAH        0.353  1
 N21   NAH       -0.520  8
 C22   NAH        0.353  1
 O23   NAH       -0.500 12
 P24   NAH        1.390 13
 O25   NAH       -0.500 12
 O26   NAH       -0.500 11
 O27   NAH       -0.500 12
 C28   NAH        0.353  3
 C29   NAH        0.353  4
 O30   NAH       -0.500 12
 C31   NAH        0.353  4
 O32   NAH       -0.500 12
 C33   NAH        0.353  4
 O34   NAH       -0.500 12
 C35   NAH        0.353  4
 N36   NAH        0.213  8
 C37   NAH        0.240  1
 C38   NAH       -0.133  1
 C39   NAH        0.333  1
 O40   NAH       -0.299 11
 N41   NAH        0.085  8
 C42   NAH        0.258  1
 C43   NAH        0.068  1
 C44   NAH        0.371  1
 P45   NAH        1.390 13
 O46   NAH       -0.500 12
 O47   NAH       -0.500 12
 O48   NAH       -0.500 11
 
 C1    PVL       -0.052  1
 C2    PVL        0.526  1
 C3    PVL        0.526  1
 O3    PVL       -0.500 11
 O2    PVL       -0.500 11

 HOP   NDP        0.000  6
 P1    NDP        1.390 13
 P     NDP        1.390 13
 P2    NDP        1.390 13
 O2    NDP       -0.500 12
 O1    NDP       -0.500 12
 O3    NDP       -0.500 11
 O4    NDP       -0.500 12
 C5    NDP        0.353  3
 C6    NDP        0.353  4
 O7    NDP       -0.500 12
 C8    NDP        0.353  4
 O9    NDP       -0.500 12
 C10   NDP        0.353  4
 O11   NDP       -0.500 12
 C12   NDP        0.353  4
 N13   NDP       -0.520 10
 C14   NDP        0.353  1
 N15   NDP       -0.520  8
 C16   NDP        0.353  1
 C17   NDP        0.353  1
 N18   NDP       -0.520 10
 N19   NDP       -0.520  8
 C20   NDP        0.353  1
 N21   NDP       -0.520  8
 C22   NDP        0.353  1
 O23   NDP       -0.500 12
 P24   NDP        1.390 13
 O25   NDP       -0.500 12
 O26   NDP       -0.500 11
 O27   NDP       -0.500 12
 C28   NDP        0.353  3
 C29   NDP        0.353  4
 O30   NDP       -0.500 12
 C31   NDP        0.353  4
 O32   NDP       -0.500 12
 C33   NDP        0.353  4
 O34   NDP       -0.500 12
 C35   NDP        0.353  4
 N36   NDP       -0.520  8
 C37   NDP        0.353  1
 C38   NDP        0.353  1
 C39   NDP        0.353  1
 O40   NDP       -0.500 11
 N41   NDP       -0.520 10
 C42   NDP        0.353  1
 C43   NDP        0.353  1
 C44   NDP        0.353  1
 P45   NDP        1.390 13
 O46   NDP       -0.847 12
 O47   NDP       -0.847 12
 O48   NDP       -0.847 11

 P1    NDP        1.390 13
 OP3   NDP       -0.500 12
 P1    NDP        1.390 13
 OP2   NDP       -0.500 11
 OP1   NDP       -0.500 11
 O2'   NDP       -0.500 12
 C2'   NDP        0.353  3
 C1'   NDP        0.353  4
 N9    NDP       -0.520 10
 C4    NDP        0.353  4
 N3    NDP       -0.520 10
 C2    NDP        0.353  4
 N1    NDP       -0.520 10
 C6    NDP        0.353  4
 N6    NDP       -0.520 10
 C5    NDP        0.353  4
 N7    NDP       -0.520 10
 C8    NDP        0.353  4
 O4'   NDP       -0.500 12
 C4'   NDP        0.353  4
 C3'   NDP        0.353  4
 O3'   NDP       -0.500 12
 C5'   NDP        0.353  1
 O5'   NDP       -0.500 12

 OP4   NDP       -0.500 12
 OP1   NDP       -0.500 11
 OP2   NDP       -0.500 11
 OP5   NDP       -0.500 12

 P1    NAD        1.390 13
 O2    NAD       -0.500 12
 O3    NAD       -0.500 11
 O4    NAD       -0.500 12
 C5    NAD        0.353  3
 C6    NAD        0.353  4
 O7    NAD       -0.500 12
 C8    NAD        0.353  4
 O9    NAD       -0.500 12
 C10   NAD        0.353  4
 O11   NAD       -0.500 12
 C12   NAD        0.353  4
 N13   NAD       -0.520 10
 C14   NAD        0.353  1
 N15   NAD       -0.520  8
 C16   NAD        0.353  1
 C17   NAD        0.353  1
 N18   NAD       -0.520 10
 N19   NAD       -0.520  8
 C20   NAD        0.353  1
 N21   NAD       -0.520  8
 C22   NAD        0.353  1
 O23   NAD       -0.500 12
 P24   NAD        1.390 13
 O25   NAD       -0.500 12
 O26   NAD       -0.500 11
 O27   NAD       -0.500 12
 C28   NAD        0.353  3
 C29   NAD        0.353  4
 O30   NAD       -0.500 12
 C31   NAD        0.353  4
 O32   NAD       -0.500 12
 C33   NAD        0.353  4
 O34   NAD       -0.500 12
 C35   NAD        0.353  4
 N36   NAD        0.213  8
 C37   NAD        0.240  1
 C38   NAD       -0.133  1
 C39   NAD        0.333  1
 O40   NAD       -0.299 11
 N41   NAD        0.085  8
 C42   NAD        0.258  1
 C43   NAD        0.068  1
 C44   NAD        0.371  1
 P45   NAD        1.390 13
 O46   NAD       -0.500 12
 O47   NAD       -0.500 12
 O48   NAD       -0.500 11

 N1    UMP       -0.235  8
 C2    UMP        0.315  3
 N3    UMP       -0.077  8
 C4    UMP        0.245  3
 C5    UMP        0.083  3
 C6    UMP        0.087  3
 O2    UMP       -0.252 11
 O4    UMP       -0.270 11
 C1'   UMP        0.216  2
 C2'   UMP        0.085  2
 C3'   UMP        0.149  2
 C4'   UMP        0.175  2
 O3'   UMP       -0.179 12
 O4'   UMP       -0.350 12
 C5'   UMP        0.199  2
 O5'   UMP       -0.352 12
 P     UMP        0.061 13
 O1P   UMP       -0.633 12
 O2P   UMP       -0.633 12
 O3P   UMP       -0.633 12