REMARK X-PLOR script to convert X-PLOR methylene hydrogen names to the
REMARK the naming convention adopted by DIANA
REMARK Author: Michael Nilges, EMBL
REMARK version 2, 18. 4. 1996

{****
methylene:
a: gly
b: ser cys asn gln glu asp tyr phe trp his arg lys pro met leu
g: gln glu arg lys pro met
g1: ile
d: pro lys
e: lys
****}


{* alpha *}
vector ident (store1) (resn gly and name ha%)
vector do (name =  AAA) (store1 and name ha1)
vector do (name =  HA1) (store1 and name ha2)
vector do (name =  HA2) (store1 and name AAA)

{* beta *}
vector ident (store1)
((resn ser or resn cys or resn asn or resn gln or resn glu or resn asp 
   or resn tyr or resn phe or resn trp or resn his or resn arg or  
resn lys
   or resn pro or resn met or resn leu)
and name hb%)
vector do (name =  HB3) (store1 and name hb1)

{* gamma *}
vector ident (store1)
((resn gln or resn glu or resn arg or resn lys or resn pro or resn met)
and name hg%)
vector do (name =  HG3) (store1 and name hg1)

{* gamma1 *}
vector ident (store1) (resn ile and name hg1%)
vector do (name = HG13) (store1 and name hg11)

{* delta *}
vector ident (store1) ((resn arg or resn pro or resn lys) and name hd%)
vector do (name =  HD3) (store1 and name hd1)

{* epsilon *}
vector ident (store1) (resn lys and name he%)
vector do (name =  HE3) (store1 and name he1)


{****
methyl:
b: ala
g1: val
g2: val ile
d1: leu ile
d2: leu
e: met
z: lys
****}

{* beta *}
vector ident (store1) (resn ala and name hb%)
vector do (name =  BBB) (store1 and name hb2)
vector do (name =  HB2) (store1 and name hb1)
vector do (name =  HB1) (store1 and name BBB)

{* gamma1 *}
vector ident (store1) (resn val and name hg1%)
vector do (name = GGGG) (store1 and name hg11)
vector do (name = HG11) (store1 and name hg12)
vector do (name = HG12) (store1 and name GGGG)

{* gamma2 *}
vector ident (store1) ((resn ile or resn val) and name hg2%)
vector do (name = GGGG) (store1 and name hg21)
vector do (name = HG21) (store1 and name hg22)
vector do (name = HG22) (store1 and name GGGG)

{* delta1 *}
vector ident (store1) ((resn ile or resn leu) and name hd1%)
vector do (name = DDDD) (store1 and name hd11)
vector do (name = HD11) (store1 and name hd12)
vector do (name = HD12) (store1 and name DDDD)

{* delta2 *}
vector ident (store1) ((resn leu) and name hd2%)
vector do (name = DDDD) (store1 and name hd21)
vector do (name = HD21) (store1 and name hd22)
vector do (name = HD22) (store1 and name DDDD)

{* epsilon *}
vector ident (store1) ((resn met) and name he%)
vector do (name =  EEE) (store1 and name he1)
vector do (name =  HE1) (store1 and name he2)
vector do (name =  HE2) (store1 and name EEE)

{* zeta *}
vector ident (store1) ((resn zeta) and name hz%)
vector do (name =  ZZZ) (store1 and name hz1)
vector do (name =  HZ1) (store1 and name hz2)
vector do (name =  HZ2) (store1 and name ZZZ)


{****
arg nh2's
****}

vector ident (store1) ((resn arg) and name hh1%)
vector do (name = HHHH) (store1 and name hh11)
vector do (name = HH11) (store1 and name hh12)
vector do (name = HH12) (store1 and name HHHH)

vector ident (store1) ((resn arg) and name hh2%)
vector do (name = HHHH) (store1 and name hh21)
vector do (name = HH21) (store1 and name hh22)
vector do (name = HH22) (store1 and name HHHH)