[AtomTypes]
value:ver key:type value:mass value:comment
@unit=g/mol
;
;
;   Rev Type    mass      comment
;   --- ---- ---------- ----------------------------------
    1.0  BR    79.90000 "bromine"
    1.0  C     12.01000 "sp2 C carbonyl group "
    1.0  CA    12.01000 "sp2 C pure aromatic (benzene)"
    1.0  CB    12.01000 "sp2 aromatic C, 5&6 membered ring junction"
    1.0  CC    12.01000 "sp2 aromatic C, 5 memb. ring HIS"
    1.0  CK    12.01000 "sp2 C 5 memb.ring in purines"
    1.0  CM    12.01000 "sp2 C  pyrimidines in pos. 5 & 6"
    1.0  CN    12.01000 "sp2 C aromatic 5&6 memb.ring junct.(TRP)"
    1.0  CQ    12.01000 "sp2 C in 5 mem.ring of purines between 2 N"
    1.0  CR    12.01000 "sp2 arom as CQ but in HIS"
    1.0  CT    12.01000 "sp3 aliphatic C"
    1.0  CV    12.01000 "sp2 arom. 5 memb.ring w/1 N and 1 H (HIS)"
    1.0  CW    12.01000 "sp2 arom. 5 memb.ring w/1 N-H and 1 H (HIS)"
    1.0  C*    12.01000 "sp2 arom. 5 memb.ring w/1 subst. (TRP)"
    1.0  C0    40.08000 "calcium"
    1.0  F     19.00000 "fluorine"
    1.0  H      1.00800 "H bonded to nitrogen atoms"
    1.0  HC     1.00800 "H aliph. bond. to C without electrwd.group"
    1.0  H1     1.00800 "H aliph. bond. to C with 1 electrwd. group"
    1.0  H2     1.00800 "H aliph. bond. to C with 2 electrwd.groups"
    1.0  H3     1.00800 "H aliph. bond. to C with 3 eletrwd.groups"
    1.0  HA     1.00800 "H arom. bond. to C without elctrwd. groups"
    1.0  H4     1.00800 "H arom. bond. to C with 1 electrwd. group"
    1.0  H5     1.00800 "H arom. bond. to C with 2 electrwd. groups"
    1.0  HO     1.00800 "hydroxyl group"
    1.0  HS     1.00800 "hydrogen bonded to sulphur"
    1.0  HW     1.00800 "H in TIP3P water"
    1.0  HP     1.00800 "H bonded to C next to positively charged gr"
    1.0  I    126.90000 "iodine"
    1.0  IM    35.45000 "assumed to be Cl-"
    1.0  IP    22.99000 "assumed to be Na+"
    1.0  IB   131.00000 "'big ion w/ waters' for vacuum (Na+, 6H2O)"
    1.0  MG    24.30500 "magnesium"
    1.0  N     14.01000 "sp2 nitrogen in amide groups"
    1.0  NA    14.01000 "sp2 N in 5 memb.ring w/H atom (HIS)"
    1.0  NB    14.01000 "sp2 N in 5 memb.ring w/LP (HIS,ADE,GUA)"
    1.0  NC    14.01000 "sp2 N in 6 memb.ring w/LP (ADE,GUA)"
    1.0  N2    14.01000 "sp2 N in amino groups"
    1.0  N3    14.01000 "sp3 N for charged amino groups (Lys, etc)"
    1.0  N*    14.01000 "sp2 N "
    1.0  O     16.00000 "carbonyl group oxygen"
    1.0  OW    16.00000 "oxygen in TIP3P water"
    1.0  OH    16.00000 "oxygen in hydroxyl group"
    1.0  OS    16.00000 "ether and ester oxygen"
    1.0  O2    16.00000 "carboxyl and phosphate group oxygen"
    1.0  P     30.97000 "phosphate"
    1.0  S     32.06000 "sulphur in disulfide linkage"
    1.0  SH    32.06000 "sulphur in cystine"
    1.0  CU    63.55000 "copper"
    1.0  FE    55.00000 "iron"
    1.0  Li     6.94000 "lithium"
    1.0  K     39.10000 "potassium"
    1.0  Rb    85.47000 "rubidium"
    1.0  Cs   132.91000 "cesium"
    1.0  CY    12.01000 "---type added from equivalency list---"
    1.0  NO    14.01000 "---type added from equivalency list---"
    1.0  NP    14.01000 "---type added from equivalency list---"
    1.0  CD    12.01000 "---type added from equivalency list---"
    1.0  CX    12.01000 "---type added from equivalency list---"

[ClaverieParameters]
key:I value:K value:R value:comment
;
; I   K     R       comment
;
  BR  2.40  1.850   "Br"
  C   1.0   1.70    "C "
  CA  1.0   1.70    "C"
  CB  1.0   1.70    "C"
  CC  1.0   1.70    "C"
  CK  1.0   1.70    "C"
  CM  1.0   1.70    "C"
  CN  1.0   1.70    "C"
  CQ  1.0   1.70    "C"
  CR  1.0   1.70    "C"
  CT  1.0   1.70    "C"
  CV  1.0   1.70    "C"
  CW  1.0   1.70    "C"
  C*  1.0   1.70    "C"
  CT  1.0   1.70    "C"
  C0  1.40  1.20    "Ca"
  H   1.0   1.20    "Wasserstoff"
  HC  1.0   1.20    "Wasserstoff"
  H1  1.0   1.20    "Wasserstoff"
  H2  1.0   1.20    "Wasserstoff"
  H3  1.0   1.20    "Wasserstoff"
  HA  1.0   1.20    "Wasserstoff"
  H4  1.0   1.20    "Wasserstoff"
  H5  1.0   1.20    "Wasserstoff"
  HO  1.0   1.20    "Wasserstoff"
  HS  1.0   1.20    "Wasserstoff"
  HW  1.0   1.20    "Wasserstoff"
  HP  1.0   1.20    "Wasserstoff"
  I	  3.20  1.960   "I"
  MG  1.0   0.50    "Mg"
  N 	1.180 1.550   "N"
  NA	1.180 1.550   "N"
  NB	1.180 1.550   "N"
  NC	1.180 1.550   "N"
  N2	1.180 1.550   "N"
  N3	1.180 1.550   "N"
  N*	1.180 1.550   "N"
  O   1.360 1.500   "Sauerstoff"
  OW  1.360 1.500   "Sauerstoff"
  OH  1.360 1.500   "Sauerstoff"
  OS  1.360 1.500   "Sauerstoff"
  O2  1.360 1.500   "Sauerstoff"
  S   2.40  1.800   "S"
  Cs  3.2   1.5     "Cs"
  Rb  1.90  1.30    "Rb"
  K   2.90  1.460   "K"
  Li  1.0   0.5     "Li"
; -----
;  Cl  2.10  1.750   "Cl"
;  Na  1.40  1.20    "Na"
;  Sr  1.0   1.0     "Sr"
;  Ba  2.90  1.460   "Ba"


[FakeClaverieParameters]
key:I value:K value:R value:comment
;
; I   K     R       comment
;
  BR  1.0   1.850   "Br"
  C   1.0   1.70    "C "
  CA  1.0   1.70    "C"
  CB  1.0   1.70    "C"
  CC  1.0   1.70    "C"
  CK  1.0   1.70    "C"
  CM  1.0   1.70    "C"
  CN  1.0   1.70    "C"
  CQ  1.0   1.70    "C"
  CR  1.0   1.70    "C"
  CT  1.0   1.70    "C"
  CV  1.0   1.70    "C"
  CW  1.0   1.70    "C"
  C*  1.0   1.70    "C"
  CT  1.0   1.70    "C"
  C0  1.0   1.20    "Ca"
  H   1.0   1.20    "Wasserstoff"
  HC  1.0   1.20    "Wasserstoff"
  H1  1.0   1.20    "Wasserstoff"
  H2  1.0   1.20    "Wasserstoff"
  H3  1.0   1.20    "Wasserstoff"
  HA  1.0   1.20    "Wasserstoff"
  H4  1.0   1.20    "Wasserstoff"
  H5  1.0   1.20    "Wasserstoff"
  HO  1.0   1.20    "Wasserstoff"
  HS  1.0   1.20    "Wasserstoff"
  HW  1.0   1.20    "Wasserstoff"
  HP  1.0   1.20    "Wasserstoff"
  I	  1.0   1.960   "I"
  MG  1.0   0.50    "Mg"
  N 	1.0   1.550   "N"
  NA	1.0   1.550   "N"
  NB	1.0   1.550   "N"
  NC	1.0   1.550   "N"
  N2	1.0   1.550   "N"
  N3	1.0   1.550   "N"
  N*	1.0   1.550   "N"
  O   1.0   1.500   "Sauerstoff"
  OW  1.0   1.500   "Sauerstoff"
  OH  1.0   1.500   "Sauerstoff"
  OS  1.0   1.500   "Sauerstoff"
  O2  1.0   1.500   "Sauerstoff"
  S   1.0   1.800   "S"
  Cs  1.0   1.5     "Cs"
  Rb  1.0   1.30    "Rb"
  K   1.0   1.460   "K"
  Li  1.0   0.5     "Li"
; -----
;  Cl  2.10  1.750   "Cl"
;  Na  1.40  1.20    "Na"
;  Sr  1.0   1.0     "Sr"
;  Ba  2.90  1.460   "Ba"
