# Describes the angles used in defining rotamers,
# as well as angles that describe H orientations.
# Also provides a list of rotamers from the Richardsons'
# Penultimate Rotamer Library (Proteins: Str Func Gen, 2000)
# Modal values for the rotamer peak (rather than common-
# atom values) were used whenever listed.

aminoacids = "gly,ala,val,leu,ile,pro,phe,tyr,trp,ser,thr,cys,met,mse,lys,his,arg,asp,asn,gln,glu"
gly.angles = ""
gly.chis = 0
gly.rotamers = ""
gly.frequencies = ""
ala.angles = ""
ala.chis = 0
ala.rotamers = ""
ala.frequencies = ""
val.angles = "chi1"
val.chis = 1
val.chi1 = " N  , CA , CB , CG1"
val.chi1_atoms = " CG1, CG2, HB ,HG11,HG12,HG13,HG21,HG22,HG23"
val.rotamers = "p,t,m"
val.frequencies = "6%,73%,20%"
val.p = 63
val.t = 175
val.m = -64
leu.angles = "chi1,chi2"
leu.chis = 2
leu.chi1 = " N  , CA , CB , CG "
leu.chi1_atoms = " CG , CD1, CD2, HB2, HB3, HG ,HD11,HD12,HD13,HD21,HD22,HD23"
leu.chi2 = " CA , CB , CG , CD1"
leu.chi2_atoms = " CD1, CD2,HD11, HG ,HD12,HD13,HD21,HD22,HD23"
leu.rotamers = "pp,tp,tt,mp,mt"
leu.frequencies = "1%,29%,2%,2%,59%"
leu.pp = 62 80
leu.tp = 177 63
leu.tt = -172 147
leu.mp = -85 66
leu.mt = -65 174
ile.angles = "chi1,chi2"
ile.chis = 2
ile.chi1 = " N  , CA , CB , CG1"
ile.chi2 = " CA , CB , CG1, CD1"
ile.rotamers = "pp,pt,tp,tt,mp,mt,mm"
ile.frequencies = "1%,13%,2%,8%,1%,60%,15%"
ile.pp = 62 100
ile.pt = 61 171
ile.tp = -169 66
ile.tt = -174 167
ile.mp = -65 100
ile.mt = -66 169
ile.mm = -57 -59
pro.angles = "chi1,pchi2,pchi3"
pro.chis = 1
pro.chi1 = " N  , CA , CB , CG "
pro.pchi2 = " CA , CB , CG , CD "
pro.pchi3 = " CB , CG , CD ,1HD ; HD2"
pro.rotamers = "endo,exo"
pro.frequencies = "44%,43%"
pro.endo = 28 -36 149
pro.exo = -28 39 86

phe.angles = "chi1,chi2"
phe.chis = 2
phe.chi1 = " N  , CA , CB , CG "
phe.chi2 = " CA , CB , CG , CD1"
phe.rotamers = "p90,t80,m-85,m-30,Sm30"
phe.frequencies = "13%,33%,44%,9%,*"
phe.p90 = 59 88
phe.t80 = 177 80
phe.m-85 = -64 -83
phe.m-30 = -64 -19
phe.Sm30 = -85 30
tyr.angles = "chi1,chi2,oh"
tyr.chis = 2
tyr.chi1 = " N  , CA , CB , CG "
tyr.chi2 = " CA , CB , CG , CD1"
tyr.oh = " CE1, CZ , OH , HH "
tyr.rotamers = "p90,t80,m-85,m-30,Sm30"
tyr.frequencies = "13%,34%,43%,9%,*"
tyr.p90 = 63 89
tyr.t80 = 176 77
tyr.m-85 = -65 -87
tyr.m-30 = -64 -42
tyr.Sm30 = -85 30
trp.angles = "chi1,chi2"
trp.chis = 2
trp.chi1 = " N  , CA , CB , CG "
trp.chi2 = " CA , CB , CG , CD1"
trp.rotamers = "p-90,p90,t-105,t90,m-90,m0,m95"
trp.frequencies = "11%,6%,16%,18%,5%,8%,32%"
trp.p-90 = 58 -87
trp.p90 = 60 92
trp.t-105 = 178 -105
trp.t90 = -178 88
trp.m-90 = -70 -87
trp.m0 = -66 -4
trp.m95 = -69 95

ser.angles = "chi1,oh"
ser.chis = 1
ser.chi1 = " N  , CA , CB , OG "
ser.oh = " CA , CB , OG , HG "
ser.rotamers = "p,t,m"
ser.frequencies = "48%,22%,29%"
ser.p = 64
ser.t = 178
ser.m = -65
thr.angles = "chi1,oh"
thr.chis = 1
thr.chi1 = " N  , CA , CB , OG1"
thr.chi1_atoms = " OG1, CG2, HB , HG1,HG21,HG22,HG23"
thr.oh = " CA , CB , OG1, HG1"
thr.rotamers = "p,t,m"
thr.frequencies = "49%,7%,43%"
thr.p = 59
thr.t = -171
thr.m = -61
cys.angles = "chi1,sh"
cys.chis = 1
cys.chi1 = " N  , CA , CB , SG "
cys.sh = " CA , CB , SG , HG "
cys.rotamers = "p,t,m"
cys.frequencies = "23%,26%,50%"
cys.p = 55
cys.t = -177
cys.m = -65
met.angles = "chi1,chi2,chi3,me"
met.chis = 3
met.chi1 = " N  , CA , CB , CG "
met.chi2 = " CA , CB , CG , SD "
met.chi3 = " CB , CG , SD , CE "
met.me = " CG , SD , CE ,1HE ; HE1"
met.rotamers = "ptp,ptm,tpp,tpt,ttp,ttt,ttm,mtp,mtt,mtm,mmp,mmt,mmm"
met.frequencies = "2%,3%,5%,2%,5%,3%,7%,17%,8%,11%,3%,2%,19%"
met.ptp = 68 -167 88
met.ptm = 67 174 -78
met.tpp = -177 66 75
met.tpt = 179 67 -179
met.ttp = 176 178 73
met.ttt = 180 171 174
met.ttm = -177 176 -78
met.mtp = -68 177 72
met.mtt = -67 177 -178
met.mtm = -67 -177 -76
met.mmp = -64 -63 103
met.mmt = -63 -64 180
met.mmm = -66 -60 -67
mse.angles = "chi1,chi2,chi3,me"
mse.chis = 3
mse.chi1 = " N  , CA , CB , CG "
mse.chi2 = " CA , CB , CG ,SE  "
mse.chi3 = " CB , CG ,SE  , CE "
mse.me = " CG ,SE  , CE ,1HE ; HE1"
mse.rotamers = "ptp,ptm,tpp,tpt,ttp,ttt,ttm,mtp,mtt,mtm,mmp,mmt,mmm"
mse.frequencies = "2%,3%,5%,2%,5%,3%,7%,17%,8%,11%,3%,2%,19%"
mse.ptp = 68 -167 88
mse.ptm = 67 174 -78
mse.tpp = -177 66 75
mse.tpt = 179 67 -179
mse.ttp = 176 178 73
mse.ttt = 180 171 174
mse.ttm = -177 176 -78
mse.mtp = -68 177 72
mse.mtt = -67 177 -178
mse.mtm = -67 -177 -76
mse.mmp = -64 -63 103
mse.mmt = -63 -64 180
mse.mmm = -66 -60 -67

lys.angles = "chi1,chi2,chi3,chi4,nh3"
lys.chis = 4
lys.chi1 = " N  , CA , CB , CG "
lys.chi2 = " CA , CB , CG , CD "
lys.chi3 = " CB , CG , CD , CE "
lys.chi4 = " CG , CD , CE , NZ "
lys.nh3 = " CD , CE , NZ ,1HZ ; HZ1"
lys.rotamers = "ptpt,pttp,pttt,pttm,ptmt,tptp,tptt,tptm,ttpp,ttpt,tttp,tttt,tttm,ttmt,ttmm,mptt,mtpp,mtpt,mttp,mttt,mttm,mtmt,mtmm,mmtp,mmtt,mmtm,mmmt"
lys.frequencies = "1%,1%,2%,1%,<1%,1%,3%,1%,1%,2%,4%,13%,3%,2%,<1%,<1%,1%,3%,3%,20%,5%,3%,1%,1%,6%,1%,1%"
lys.ptpt = 62 180 68 180
lys.pttp = 63 -170 -177 72
lys.pttt = 63 -178 178 -179
lys.pttm = 62 180 180 -65
lys.ptmt = 62 180 -68 180
lys.tptp = 179 59 163 60
lys.tptt = 179 62 173 171
lys.tptm = -177 68 180 -65
lys.ttpp = -177 180 68 65
lys.ttpt = 180 179 78 179
lys.tttp = -177 180 171 63
lys.tttt = -177 178 179 180
lys.tttm = -177 172 178 -72
lys.ttmt = -175 -174 -69 179
lys.ttmm = -177 180 -68 -65
lys.mptt = -90 68 180 180
lys.mtpp = -69 -179 70 67
lys.mtpt = -69 164 62 -179
lys.mttp = -67 -176 174 76
lys.mttt = -67 176 179 177
lys.mttm = -67 -179 -179 -63
lys.mtmt = -70 -170 -66 -175
lys.mtmm = -70 -179 -66 -64
lys.mmtp = -62 -68 180 65
lys.mmtt = -58 -61 -177 -179
lys.mmtm = -59 -69 -176 -70
lys.mmmt = -59 -58 -75 -174
his.angles = "chi1,chi2"
his.chis = 2
his.chi1 = " N  , CA , CB , CG "
his.chi2 = " CA , CB , CG , ND1"
his.rotamers = "p-80,p80,t-160,t-80,t60,m-70,m170,m80"
his.frequencies = "9%,4%,5%,11%,16%,29%,7%,13%"
his.p-80 = 60 -75
his.p80 = 61 78
his.t-160 = -178 -163
his.t-80 = -173 -81
his.t60 = -178 62
his.m-70 = -60 -69
his.m170 = -63 165
his.m80 = -66 83
arg.angles = "chi1,chi2,chi3,chi4"
arg.chis = 4
arg.chi1 = " N  , CA , CB , CG "
arg.chi1_atoms = " CG , CD , NE , CZ , NH1, NH2, HB2, HB3, HG2, HG3, HD2, HD3, HE ,HH11,HH12,HH21,HH22"
arg.chi2 = " CA , CB , CG , CD "
arg.chi2_atoms = " CD , NE , CZ , NH1, NH2, HG2, HG3, HD2, HD3, HE ,HH11,HH12,HH21,HH22"
arg.chi3 = " CB , CG , CD , NE "
arg.chi3_atoms = " NE , CZ , NH1, NH2, HD2, HD3, HE ,HH11,HH12,HH21,HH22"
arg.chi4 = " CG , CD , NE , CZ "
arg.chi4_atoms = " CZ , NH1, NH2, HE ,HH11,HH12,HH21,HH22"
arg.rotamers = "ptp85,ptp180,ptt85,ptt180,ptt-85,ptm180,ptm-85,tpp85,tpp180,tpt85,tpt180,ttp85,ttp180,ttp-105,ttt85,ttt180,ttt-85,ttm105,ttm180,ttm-85,mtp85,mtp180,mtp-105,mtt85,mtt180,mtt-85,mtm105,mtm180,mtm-85,mmt85,mmt180,mmt-85,mmm180,mmm-85"
arg.frequencies = "<1%,1%,2%,2%,2%,1%,1%,1%,1%,2%,2%,4%,3%,1%,2%,4%,3%,1%,1%,3%,2%,5%,1%,4%,9%,6%,2%,5%,6%,1%,2%,2%,1%,2%"
arg.ptp85 = 62 180 65 85
arg.ptp180 = 71 171 65 -161
arg.ptt85 = 65 -178 -179 88
arg.ptt180 = 59 176 -178 -177
arg.ptt-85 = 66 -176 -178 -83
arg.ptm180 = 62 180 -65 175
arg.ptm-85 = 62 180 -65 -85
arg.tpp85 = -178 57 57 85
arg.tpp180 = -177 65 65 -175
arg.tpt85 = 177 64 180 86
arg.tpt180 = 179 60 178 163
arg.ttp85 = -179 177 65 83
arg.ttp180 = -178 -178 65 -162
arg.ttp-105 = -177 180 65 -105
arg.ttt85 = -175 176 179 83
arg.ttt180 = -179 177 -179 170
arg.ttt-85 = -179 179 180 -86
arg.ttm105 = -178 170 -66 107
arg.ttm180 = 180 -178 -67 176
arg.ttm-85 = -175 -178 -65 -84
arg.mtp85 = -69 177 64 84
arg.mtp180 = -65 176 64 -174
arg.mtp-105 = -62 179 67 -113
arg.mtt85 = -67 178 179 83
arg.mtt180 = -67 -178 -178 174
arg.mtt-85 = -66 -177 -179 -83
arg.mtm105 = -68 -179 -65 103
arg.mtm180 = -68 173 -64 180
arg.mtm-85 = -69 -167 -63 -86
arg.mmt85 = -62 -68 180 85
arg.mmt180 = -63 -66 -179 -168
arg.mmt-85 = -60 -72 -178 -92
arg.mmm180 = -64 -74 -67 172
arg.mmm-85 = -62 -64 -61 -82

asp.angles = "chi1,chi2"
asp.chis = 2
asp.chi1 = " N  , CA , CB , CG "
asp.chi2 = " CA , CB , CG , OD1"
asp.rotamers = "Sp-50,p-10,p30,St-30,t0,t70,m-20,Sm-60"
asp.frequencies = "?,10%,9%,?,21%,6%,51%,?"
asp.Sp-50 = 62 -50
asp.p-10 = 61 -4
asp.p30 = 65 9
asp.St-30 = -170 -30
asp.t0 = -176 1
asp.t70 = -179 65
asp.m-20 = -71 -15
asp.Sm-60 = -65 -60
asn.angles = "chi1,chi2"
asn.chis = 2
asn.chi1 = " N  , CA , CB , CG "
asn.chi2 = " CA , CB , CG , OD1"
asn.rotamers = "Sp-50,p-10,p30,St-80,t-20,t30,m-20,m-80,m120"
asn.frequencies = "?,7%,9%,?,12%,15%,39%,8%,4%"
asn.Sp-50 = 62 -50
asn.p-10 = 63 -13
asn.p30 = 64 34
asn.St-80 = -174 -80
asn.t-20 = -174 -20
asn.t30 = -168 31
asn.m-20 = -71 -23
asn.m-80 = -71 -76
asn.m120 = -64 132
gln.angles = "chi1,chi2,chi3"
gln.chis = 3
gln.chi1 = " N  , CA , CB , CG "
gln.chi2 = " CA , CB , CG , CD "
gln.chi3 = " CB , CG , CD , OE1"
gln.rotamers = "Spt-60,pt20,Spt60,pm0,tp-100,tp60,Stt-60,tt0,Stt60,mp0,Smt-60,mt-30,Smt60,mm-40,mm100"
gln.frequencies = "?,4%,?,2%,2%,9%,?,16%,?,3%,?,35%,?,15%,3%"
gln.Spt-60 = 62 180 -60
gln.pt20 = 64 180 20
gln.Spt60 = 62 180 60
gln.pm0 = 70 -75 0
gln.tp-100 = -177 65 -100
gln.tp60 = -175 64 60
gln.Stt-60 = -177 180 -60
gln.tt0 = -174 173 -5
gln.Stt60 = -177 180 60
gln.mp0 = -65 85 0
gln.Smt-60 = -67 180 -60
gln.mt-30 = -67 177 -25
gln.Smt60 = -67 180 60
gln.mm-40 = -66 -60 -40
gln.mm100 = -65 -65 100
glu.angles = "chi1,chi2,chi3"
glu.chis = 3
glu.chi1 = " N  , CA , CB , CG "
glu.chi2 = " CA , CB , CG , CD "
glu.chi3 = " CB , CG , CD , OE1"
glu.rotamers = "Spt-60,pt-20,Spt60,pm0,tp10,Stt-60,tt0,Stt60,tm-20,mp0,Smt-60,mt-10,Smt60,mm-40,Smm0"
glu.frequencies = "?,5%,?,2%,6%,?,24%,?,1%,6%,?,33%,?,13%,?"
glu.Spt-60 = 62 180 -60
glu.pt-20 = 63 -175 -18
glu.Spt60 = 62 180 60
glu.pm0 = 71 -79 5
glu.tp10 = -177 65 13
glu.Stt-60 = -177 180 60
glu.tt0 = -177 178 2
glu.Stt60 = -177 180 60
glu.tm-20 = -177 -80 -25
glu.mp0 = -65 85 -3
glu.Smt-60 = -67 180 -60
glu.mt-10 = -67 177 -10
glu.Smt60 = -67 180 60
glu.mm-40 = -65 -58 -40
glu.Smm0 = -65 -75 0