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charmm_atom_types.in
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#RES, PDB atom type, CHARMM atom type, charge, radius, ACP type
ALA N NH1 -0.35 1.650 1
ALA H H 0.25 0.800 0
ALA CA CH1E 0.10 2.265 2
ALA CB CH3E 0.00 2.165 6
ALA C C 0.55 1.870 3
ALA O O -0.55 1.550 4
ALA OXT - -0.57 1.480 9
ALA OT2 - -0.57 1.480 9
ARG N NH1 -0.35 1.830 1
ARG H H 0.25 0.800 0
ARG CA CH1E 0.10 2.265 2
ARG CB CH2E 0.00 2.235 6
ARG CG CH2E 0.00 2.235 16
ARG CD CH2E 0.10 2.235 12
ARG NE NH1 -0.40 1.830 12
ARG HE H 0.30 0.800 0
ARG CZ C 0.50 1.870 10
ARG NH1 NC2 -0.45 1.830 10
ARG HH11 HC 0.35 0.600 0
ARG HH12 HC 0.35 0.600 0
ARG NH2 NC2 -0.45 1.830 10
ARG HH21 HC 0.35 0.600 0
ARG HH22 HC 0.35 0.600 0
ARG C C 0.55 1.870 3
ARG O O -0.55 1.550 4
ARG OXT - -0.57 1.480 9
ARG OT2 - -0.57 1.480 9
ARGN N NP -0.40 1.830 1
ARGN H H 0.25 0.800 0
ARGN CA CH1E 0.10 2.265 2
ARGN CB CH2E 0.00 2.235 6
ARGN CG CH2E 0.00 2.235 16
ARGN CD CH2E 0.10 2.235 12
ARGN NE NP -0.40 1.830 12
ARGN HE H 0.30 0.800 0
ARGN CZ C -0.20 1.870 11
ARGN NH1 NC -0.45 1.830 11
ARGN HH11 HC 0.35 0.600 0
ARGN HH12 HC 0.35 0.600 0
ARGN NH2 NC -0.30 1.830 11
ARGN HH21 HC 0.25 0.600 0
ARGN C C 0.60 1.870 3
ARGN O O -0.55 1.550 4
ARGN OXT - -0.57 1.480 9
ARGN OT2 - -0.57 1.480 9
ASN N NH1 -0.35 1.830 1
ASN H H 0.25 0.800 0
ASN CA CH1E 0.10 2.265 2
ASN CB CH2E 0.00 2.235 6
ASN CG C 0.55 1.870 11
ASN OD1 O -0.55 1.550 11
ASN ND2 NH2 -0.60 1.830 11
ASN HD21 H 0.30 0.800 0
ASN HD22 H 0.30 0.800 0
ASN C C -0.55 1.870 3
ASN O O 0.55 1.550 4
ASN OXT - -0.57 1.480 9
ASN OT2 - -0.57 1.480 9
ASP N NH1 -0.35 1.830 1
ASP H H 0.25 0.800 0
ASP CA CH1E 0.10 2.265 2
ASP CB CH2E -0.16 2.235 6
ASP CG C 0.36 1.870 9
ASP OD1 OC -0.60 1.660 9
ASP OD2 OC -0.60 1.660 9
ASP C C 0.55 1.870 3
ASP O O -0.55 1.550 4
ASP OXT - -0.57 1.480 9
ASP OT2 - -0.57 1.480 9
ASPH N NP -0.15 1.630 1
ASPH H H 0.25 0.800 0
ASPH CA CH1E 0.10 2.265 2
ASPH CB CH2E 0.00 2.235 6
ASPH CG C 0.70 1.870 11
ASPH OD1 OC -0.55 1.520 11
ASPH OD2 OT -0.40 1.550 11
ASPH HD H 0.25 0.800 0
ASPH C C 0.60 1.870 3
ASPH O O -0.55 1.550 4
ASPH OXT - -0.57 1.480 9
ASPH OT2 - -0.57 1.480 9
CYS N NH1 -0.40 1.830 1
CYS H H 0.25 0.800 0
CYS CA CH1E 0.10 2.265 2
CYS CB CH2E 0.19 2.235 6
CYS SG SH1E -0.19 1.890 18
CYS C C 0.60 1.870 3
CYS O O -0.55 1.550 4
CYS OXT - -0.57 1.480 9
CYS OT2 - -0.57 1.480 9
GLN N NH1 -0.40 1.830 1
GLN H H 0.25 0.800 0
GLN CA CH1E 0.10 2.265 2
GLN CB CH2E 0.00 2.235 6
GLN CG CH2E 0.00 2.235 16
GLN CD C 0.55 1.870 11
GLN OE1 O -0.55 1.550 11
GLN NE2 NH2 -0.60 1.830 11
GLN HE21 H 0.30 0.800 0
GLN HE22 H 0.30 0.800 0
GLN C C 0.60 1.870 3
GLN O O -0.55 1.550 4
GLN OXT - -0.57 1.480 9
GLN OT2 - -0.57 1.480 9
GLU N NH1 -0.40 1.830 1
GLU H H 0.25 0.800 0
GLU CA CH1E 0.10 2.265 2
GLU CB CH2E 0.00 2.235 6
GLU CG CH2E 0.00 2.235 16
GLU CD C 0.14 1.870 9
GLU OE1 OC -0.57 1.660 9
GLU OE2 OC -0.57 1.660 9
GLU C C 0.60 1.870 3
GLU O O -0.55 1.550 4
GLU OXT - -0.57 1.480 9
GLU OT2 - -0.57 1.480 9
GLUH N NP -0.40 1.830 1
GLUH H H 0.25 0.800 0
GLUH CA CH1E 0.10 2.265 2
GLUH CB CH2E 0.00 2.235 6
GLUH CG CH2E 0.00 2.235 16
GLUH CD C 0.70 1.870 11
GLUH OE1 OC -0.55 1.520 11
GLUH OE2 OT -0.40 1.550 11
GLUH HE H 0.25 0.800 0
GLUH C C 0.60 1.870 3
GLUH O O -0.55 1.550 4
GLUH OXT - -0.57 1.480 9
GLUH OT2 - -0.57 1.480 9
GLY N NH1 -0.40 1.830 1
GLY H H 0.25 0.800 0
GLY CA CH2E 0.10 2.235 5
GLY C C 0.60 1.870 3
GLY O O -0.55 1.550 4
GLY OXT - -0.57 1.480 9
GLY OT2 - -0.57 1.480 9
HIS N NH1 -0.40 1.830 1
HIS H H 0.25 0.800 0
HIS CA CH1E 0.10 2.265 2
HIS CB CH2E 0.00 2.235 6
HIS CG C 0.10 2.040 14
HIS ND1 NH1 -0.40 1.720 14
HIS HD1 H 0.30 0.800 0
HIS CD2 CR1E 0.10 2.100 14
HIS NE2 NR -0.40 1.720 14
HIS CE1 CR1E 0.30 2.100 14
HIS C C 0.60 1.870 3
HIS O O -0.55 1.550 4
HIS OXT - -0.57 1.480 9
HIS OT2 - -0.57 1.480 9
ILE N NH1 -0.40 1.830 1
ILE H H 0.25 0.800 0
ILE CA CH1E 0.10 2.265 2
ILE CB CH1E 0.00 2.265 6
ILE CG2 CH3E 0.00 2.165 17
ILE CG1 CH2E 0.00 2.235 16
ILE CD CH3E 0.00 2.165 17
ILE CD1 CH3E 0.00 2.165 17
ILE C C 0.60 1.870 3
ILE O O -0.55 1.550 4
ILE OXT - -0.57 1.480 9
ILE OT2 - -0.57 1.480 9
LEU N NH1 -0.40 1.830 1
LEU H H 0.25 0.800 0
LEU CA CH1E 0.10 2.265 2
LEU CB CH2E 0.00 2.235 6
LEU CG CH1E 0.00 2.265 16
LEU CD1 CH3E 0.00 2.165 17
LEU CD2 CH3E 0.00 2.165 17
LEU C C 0.60 1.870 3
LEU O O -0.55 1.550 4
LEU OXT - -0.57 1.480 9
LEU OT2 - -0.57 1.480 9
LYS N NP -0.40 1.830 1
LYS H H 0.25 0.800 0
LYS CA CH1E 0.10 2.265 2
LYS CB CH2E 0.00 2.235 6
LYS CG CH2E 0.00 2.235 16
LYS CD CH2E 0.00 2.235 8
LYS CE CH2E 0.25 2.235 7
LYS NZ NH3 -0.30 1.650 7
LYS HZ1 HC 0.35 0.600 0
LYS HZ2 HC 0.35 0.600 0
LYS HZ3 HC 0.35 0.600 0
LYS C C 0.60 1.870 3
LYS O O -0.55 1.550 4
LYS OXT - 0.57 1.480 9
LYS OT2 - -0.57 1.480 9
LYSN N NP -0.40 1.830 1
LYSN H H 0.25 0.800 0
LYSN CA CH1E 0.10 2.265 2
LYSN CB CH2E 0.00 2.235 6
LYSN CG CH2E 0.00 2.235 16
LYSN CD CH2E 0.00 2.235 8
LYSN CE CH2E 0.00 2.235 11
LYSN NZ NH3 -0.30 1.650 7
LYSN HZ1 H 0.15 0.800 0
LYSN HZ2 H 0.15 0.800 0
LYSN C C 0.60 1.870 3
LYSN O O -0.55 1.550 4
LYSN OXT - -0.57 1.480 9
LYSN OT2 - -0.57 1.480 9
MET N NH1 -0.40 1.830 1
MET H H 0.25 0.800 0
MET CA CH1E 0.10 2.265 2
MET CB CH2E 0.00 2.235 6
MET CG CH2E 0.06 2.235 16
MET SD S -0.12 1.970 16
MET CE CH3E 0.06 2.165 17
MET C C 0.60 1.870 3
MET O O -0.55 1.550 4
MET OXT - -0.57 1.480 9
MET OT2 - -0.57 1.480 9
PHE N NH1 -0.40 1.830 1
PHE H H 0.25 0.800 0
PHE CA CH1E 0.10 2.265 2
PHE CB CH2E 0.00 2.235 6
PHE CG C 0.00 2.040 16
PHE CD1 CR1E 0.00 1.990 16
PHE CD2 CR1E 0.00 1.990 16
PHE CE1 CR1E 0.00 1.990 16
PHE CE2 CR1E 0.00 1.990 16
PHE CZ CR1E 0.00 1.990 16
PHE C C 0.60 1.870 3
PHE O O -0.55 1.550 4
PHE OXT - -0.57 1.480 9
PHE OT2 - -0.57 1.480 9
PRO N N -0.20 1.830 1
PRO H H 0.25 0.800 0
PRO CD CH2E 0.10 2.235 6
PRO CA CH1E 0.10 2.265 2
PRO CB CH2E 0.00 2.235 6
PRO CG CH2E 0.00 2.235 6
PRO C C 0.55 1.870 3
PRO O O -0.55 1.550 4
PRO OXT - -0.57 1.480 9
PRO OT2 - -0.57 1.480 9
SER N NH1 -0.35 1.830 1
SER H H 0.25 0.800 0
SER CA CH1E 0.10 2.265 2
SER CB CH2E 0.25 2.235 13
SER OG OH1 -0.65 1.550 13
SER HG H 0.40 0.760 0
SER C C 0.55 1.870 3
SER O O -0.55 1.550 4
SER OXT - -0.57 1.480 9
SER OT2 - -0.57 1.480 9
THR N NH1 -0.35 1.830 1
THR H H 0.25 0.800 0
THR CA CH1E 0.10 2.265 2
THR CB CH1E 0.25 2.265 6
THR OG1 OH1 -0.65 1.550 13
THR HG1 H 0.40 0.760 0
THR CG2 CH3E 0.00 2.165 16
THR C C 0.55 1.870 3
THR O O -0.55 1.550 4
THR OXT - -0.57 1.480 9
THR OT2 - -0.57 1.480 9
TRP N NH1 -0.35 1.830 1
TRP H H 0.25 0.800 0
TRP CA CH1E 0.10 2.265 2
TRP CB CH2E 0.00 2.235 6
TRP CG C -0.03 2.040 16
TRP CD2 C 0.10 2.040 16
TRP CE2 C -0.04 2.040 16
TRP CE3 CR1E -0.03 1.990 16
TRP CD1 CR1E 0.06 2.100 16
TRP NE1 NH1 -0.36 1.720 14
TRP HE1 H 0.30 0.800 0
TRP CZ2 CR1E 0.00 1.990 16
TRP CZ3 CR1E 0.00 1.990 16
TRP CH2 CR1E 0.00 1.990 16
TRP C C 0.55 1.870 3
TRP O O -0.55 1.550 4
TRP OXT - -0.57 1.480 9
TRP OT2 - -0.57 1.480 9
TYR N NH1 -0.35 1.830 1
TYR H H 0.25 0.800 0
TYR CA CH1E 0.10 2.265 2
TYR CB CH2E 0.00 2.235 6
TYR CG C 0.00 2.040 16
TYR CD1 CR1E 0.00 1.990 16
TYR CE1 CR1E 0.00 1.990 15
TYR CD2 CR1E 0.00 1.990 16
TYR CE2 CR1E 0.00 1.990 15
TYR CZ C 0.25 2.040 15
TYR OH OH1 -0.65 1.550 13
TYR HH H 0.40 0.760 0
TYR C C 0.55 1.870 3
TYR O O -0.55 1.550 4
TYR OXT - -0.57 1.480 9
TYR OT2 - -0.57 1.480 9
VAL N NH1 -0.35 1.830 1
VAL H H 0.25 0.800 0
VAL CA CH1E 0.10 2.265 2
VAL CB CH1E 0.00 2.165 6
VAL CG1 CH3E 0.00 2.165 17
VAL CG2 CH3E 0.00 1.870 17
VAL C C 0.55 1.660 3
VAL O O -0.55 1.660 4
VAL OXT - -0.57 1.480 9
VAL OT2 - -0.57 1.480 9
5HP N - -0.25 1.630 1
5HP CA - 0.10 2.030 2
5HP C - 0.60 1.673 3
5HP O - -0.55 1.380 4
5HP CB - 0.00 1.990 6
5HP CG - 0.00 1.990 6
5HP CD - 0.10 1.990 6
5HP OD - -0.25 1.380 13
HEM FE FE 0.24 2.130 10
HEM NA NP -0.18 1.540 14
HEM NB NP -0.18 1.540 6
HEM NC NP -0.18 1.540 6
HEM ND NP -0.18 1.540 6
HEM C1A C 0.03 1.670 6
HEM CHA CR1E 0.04 2.030 6
HEM C4D C 0.02 1.670 6
HEM C1B C 0.03 1.670 6
HEM CHB CR1E 0.04 2.030 6
HEM C4A C 0.02 1.820 6
HEM C1C C 0.03 1.670 6
HEM CHC CR1E 0.04 2.030 6
HEM C4B C 0.02 1.670 6
HEM C1D C 0.03 1.670 6
HEM CHD CR1E 0.04 2.030 6
HEM C4C C 0.02 1.670 6
HEM C2A C -0.02 1.820 6
HEM CAA CH2E 0.04 1.990 9
HEM C3A C 0.02 1.670 6
HEM CMA CH3E -0.04 1.940 10
HEM CBA CH2E -0.10 1.990 9
HEM CGA C 0.30 1.670 9
HEM O1A OC -0.50 1.480 9
HEM O2A OC -0.50 1.480 9
HEM C2B C 0.02 1.670 6
HEM CMB CH3E -0.04 1.940 10
HEM C3B C -0.05 1.670 6
HEM CAB CR1E 0.03 2.030 10
HEM CBB CH2E -0.10 1.940 10
HEM C2C C 0.02 1.670 6
HEM CMC CH3E -0.04 1.940 10
HEM C3C C -0.05 1.670 6
HEM CAC CR1E 0.03 2.030 10
HEM CBC CH2E -0.10 1.990 10
HEM C2D C 0.02 1.670 6
HEM CMD CH3E -0.04 1.940 10
HEM C3D C -0.02 1.670 6
HEM CAD CH2E 0.04 1.990 9
HEM CBD CH2E -0.10 1.990 9
HEM CGD C 0.30 1.670 9
HEM O1D OC -0.50 1.480 9
HEM O2D OC -0.50 1.480 9
GDP C2 - 0.88 1.820 14
GDP N3 - -0.71 1.540 14
GDP C4 - 0.39 1.820 14
GDP C5 - -0.06 1.820 14
GDP C6 - 0.69 1.670 14
GDP N1 - -0.25 1.540 14
GDP N9 - -0.11 1.540 14
GDP C8 - 0.33 1.880 14
GDP N7 - -0.54 1.540 14
GDP C2* - 0.33 2.020 6
GDP C3* - 0.26 2.020 6
GDP C4* - 0.11 2.020 6
GDP O4* - -0.37 1.430 4
GDP C1* - 0.21 2.020 6
GDP C5* - 0.01 2.000 6
GDP O5* - -0.46 1.430 4
GDP PA - 0.90 1.700 3
GDP O1A - -0.72 1.480 4
GDP O2A - -0.72 1.480 4
GDP O3A - -0.67 1.430 4
GDP PB - 0.53 1.700 9
GDP O1B - -0.62 1.480 9
GDP O2B - -0.62 1.480 9
GDP O3B - -0.62 1.480 9
GDP O6 - -0.55 1.380 4
GDP N2 - -0.12 1.630 7
GDP O2 - -0.25 1.380 13
GDP O3 - -0.25 1.380 13
GNP N1 - -0.25 1.540 14
GNP C2 - 0.88 1.820 14
GNP N2 - -0.12 1.630 7
GNP N3 - -0.71 1.540 14
GNP C4 - 0.39 1.820 14
GNP C5 - -0.06 1.820 14
GNP C6 - 0.69 1.670 14
GNP O6 - -0.55 1.380 4
GNP N7 - -0.54 1.540 14
GNP C8 - 0.33 1.880 14
GNP N9 - -0.11 1.540 14
GNP C1* - 0.21 2.020 6
GNP C2* - 0.33 2.020 6
GNP O2* - -0.25 1.380 13
GNP C3* - 0.26 2.020 6
GNP O3* - -0.25 1.380 13
GNP C4* - 0.11 2.020 6
GNP O4* - -0.37 1.430 4
GNP C5* - 0.01 2.000 6
GNP O5* - -0.46 1.430 4
GNP PA - 0.90 1.700 3
GNP O1A - -0.72 1.480 4
GNP O2A - -0.72 1.480 4
GNP O3A - -0.67 1.430 4
GNP PB - 1.11 1.700 3
GNP O1B - -0.72 1.480 4
GNP O2B - -0.72 1.480 4
GNP N3B - -0.15 1.630 1
GNP PG - 0.53 1.700 9
GNP O1G - -0.62 1.480 9
GNP O2G - -0.62 1.480 9
GNP O3G - -0.62 1.480 9