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parameter_translation_table
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# Brian Joughin May 14, 2002
# This file contains data necessary to interconvert CRD
# files for different parameter sets.
#
# Patch atoms at the end, with resname XXX.
# There should be spaces after terminal ':'.
CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
#####################################################################################
# Alanine 0.00
#
# |
# HN-N
# | HB1
# | /
# HA-CA--CB-HB2
# | \
# | HB3
# O=C
# |
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
ALA N -0.47:ALA N -0.35:ALA N -0.40:ALA N -0.35:ALA N -0.40:ALA N 0.00:ALA N 0.00
ALA HN 0.31:ALA H 0.25:ALA H 0.40:ALA H 0.25:ALA HN 0.25: :ALA H 0.00
ALA CA 0.07:ALA CA 0.10:ALA CA 0.00:ALA CA 0.10:ALA CA 0.05:ALA CA 0.00:ALA CA 0.00
ALA HA 0.09: : : :ALA HA 0.05: :ALA HA 0.00
ALA CB -0.27:ALA CB 0.00:ALA CB 0.00:ALA CB 0.00:ALA CB -0.15:ALA CB 0.00:ALA CB 0.00
ALA HB1 0.09: : : :ALA HB1 0.05: :ALA HB1 0.00
ALA HB2 0.09: : : :ALA HB2 0.05: :ALA HB2 0.00
ALA HB3 0.09: : : :ALA HB3 0.05: :ALA HB3 0.00
ALA C 0.51:ALA C 0.55:ALA C 0.55:ALA C 0.55:ALA C 0.60:ALA C 0.00:ALA C 0.00
ALA O -0.51:ALA O -0.55:ALA O -0.55:ALA O -0.55:ALA O -0.55:ALA O 0.00:ALA O 0.00
#####################################################################################
# Arginine 0.00
#
# | HH11
# HN-N |
# | HB1 HG1 HD1 HE NH1-HH12
# | | | | | //(+)
# HA-CA--CB--CG--CD--NE--CZ
# | | | | \
# | HB2 HG2 HD2 NH2-HH22
# O=C |
# | HH21
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
ARG N -0.47:ARG N -0.35:ARG N -0.40:ARG N -0.35:ARG N -0.40:ARG N 0.00:ARG N 0.00
ARG HN 0.31:ARG H 0.25:ARG H 0.40:ARG H 0.25:ARG HN 0.25: :ARG H 0.00
ARG CA 0.07:ARG CA 0.10:ARG CA 0.00:ARG CA 0.10:ARG CA 0.05:ARG CA 0.00:ARG CA 0.00
ARG HA 0.09: : : :ARG HA 0.05: :ARG HA 0.00
ARG CB -0.18:ARG CB 0.00:ARG CB 0.00:ARG CB 0.00:ARG CB -0.10:ARG CB 0.00:ARG CB 0.00
ARG HB1 0.09: : : :ARG HB1 0.05: :ARG HB1 0.00
ARG HB2 0.09: : : :ARG HB2 0.05: :ARG HB2 0.00
ARG CG -0.18:ARG CG 0.00:ARG CG 0.00:ARG CG 0.00:ARG CG -0.10:ARG CG 0.00:ARG CG 0.00
ARG HG1 0.09: : : :ARG HG1 0.05: :ARG HG1 0.00
ARG HG2 0.09: : : :ARG HG2 0.05: :ARG HG2 0.00
ARG CD 0.20:ARG CD 0.10:ARG CD 0.35:ARG CD 0.10:ARG CD -0.00:ARG CD 0.00:ARG CD 0.00
ARG HD1 0.09: : : :ARG HD1 0.05: :ARG HD1 0.00
ARG HD2 0.09: : : :ARG HD2 0.05: :ARG HD2 0.00
ARG NE -0.70:ARG NE -0.40:ARG NE -0.35:ARG NE -0.40:ARG NE -0.40:ARG NE 0.00:ARG NE 0.00
ARG HE 0.44:ARG HE 0.30:ARG HE 0.45:ARG HE 0.30:ARG HE 0.30: :ARG HE 0.00
ARG CZ 0.64:ARG CZ 0.50:ARG CZ 0.35:ARG CZ 0.50:ARG CZ 0.50:ARG CZ 0.00:ARG CZ 0.00
ARG NH1 -0.80:ARG NH1 -0.45:ARG NH1 -0.70:ARG NH1 -0.45:ARG NH1 -0.45:ARG NH1 0.00:ARG NH1 0.00
ARG HH11 0.46:ARG HH11 0.35:ARG HH11 0.40:ARG HH11 0.35:ARG HH11 0.35: :ARG HH11 0.00
ARG HH12 0.46:ARG HH12 0.35:ARG HH12 0.40:ARG HH12 0.35:ARG HH12 0.35: :ARG HH12 0.00
ARG NH2 -0.80:ARG NH2 -0.45:ARG NH2 -0.70:ARG NH2 -0.45:ARG NH2 -0.45:ARG NH2 0.00:ARG NH2 0.00
ARG HH21 0.46:ARG HH21 0.35:ARG HH21 0.40:ARG HH21 0.35:ARG HH21 0.35: :ARG HH21 0.00
ARG HH22 0.46:ARG HH22 0.35:ARG HH22 0.40:ARG HH22 0.35:ARG HH22 0.35: :ARG HH22 0.00
ARG C 0.51:ARG C 0.55:ARG C 0.55:ARG C 0.55:ARG C 0.60:ARG C 0.00:ARG C 0.00
ARG O -0.51:ARG O -0.55:ARG O -0.55:ARG O -0.55:ARG O -0.55:ARG O 0.00:ARG O 0.00
#####################################################################################
# Asparagine 0.00
#
# |
# HN-N
# | HB1 OD1 HD21 (cis to OD1)
# | | || /
# HA-CA--CB--CG--ND2
# | | \
# | HB2 HD22 (trans to OD1)
# O=C
# |
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
ASN N -0.47:ASN N -0.35:ASN N -0.40:ASN N -0.35:ASN N -0.40:ASN N 0.00:ASN N 0.00
ASN HN 0.31:ASN H 0.25:ASN H 0.40:ASN H 0.25:ASN HN 0.25: :ASN H 0.00
ASN CA 0.07:ASN CA 0.10:ASN CA 0.00:ASN CA 0.10:ASN CA 0.05:ASN CA 0.00:ASN CA 0.00
ASN HA 0.09: : : :ASN HA 0.05: :ASN HA 0.00
ASN CB -0.18:ASN CB 0.00:ASN CB 0.00:ASN CB 0.00:ASN CB -0.10:ASN CB 0.00:ASN CB 0.00
ASN HB1 0.09: : : :ASN HB1 0.05: :ASN HB1 0.00
ASN HB2 0.09: : : :ASN HB2 0.05: :ASN HB2 0.00
ASN CG 0.55:ASN CG 0.55:ASN CG 0.55:ASN CG 0.55:ASN CG 0.55:ASN CG 0.00:ASN CG 0.00
ASN OD1 -0.55:ASN OD1 -0.55:ASN OD1 -0.55:ASN OD1 -0.55:ASN OD1 -0.55:ASN OD1 0.00:ASN OD1 0.00
ASN ND2 -0.62:ASN ND2 -0.60:ASN ND2 -0.78:ASN ND2 -0.60:ASN ND2 -0.60:ASN ND2 0.00:ASN ND2 0.00
ASN HD21 0.32:ASN HD21 0.30:ASN HD21 0.39:ASN HD21 0.30:ASN HD21 0.30: :ASN HD21 0.00
ASN HD22 0.30:ASN HD22 0.30:ASN HD22 0.39:ASN HD22 0.30:ASN HD22 0.30: :ASN HD22 0.00
ASN C 0.51:ASN C 0.55:ASN C 0.55:ASN C 0.55:ASN C 0.60:ASN C 0.00:ASN C 0.00
ASN O -0.51:ASN O -0.55:ASN O -0.55:ASN O -0.55:ASN O -0.55:ASN O -0.00:ASN O 0.00
#####################################################################################
# Aspartate/Aspartic Acid -1.00
#
# |
# HN-N
# | HB1 OD1
# | | //
# HA-CA--CB--CG
# | | \
# | HB2 OD2(-)
# O=C
# |
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
ASP N -0.47:ASP N -0.35:ASP N -0.40:ASP N -0.35:ASP N -0.40:ASP N 0.00:ASP N 0.00
ASP HN 0.31:ASP H 0.25:ASP H 0.40:ASP H 0.25:ASP HN 0.25: :ASP H 0.00
ASP CA 0.07:ASP CA 0.10:ASP CA 0.00:ASP CA 0.10:ASP CA 0.05:ASP CA 0.00:ASP CA 0.00
ASP HA 0.09: : : :ASP HA 0.05: :ASP HA 0.00
ASP CB -0.28:ASP CB -0.16:ASP CB 0.00:ASP CB -0.16:ASP CB -0.25:ASP CB 0.00:ASP CB 0.00
ASP HB1 0.09: : : :ASP HB1 0.05: :ASP HB1 0.00
ASP HB2 0.09: : : :ASP HB2 0.05: :ASP HB2 0.00
ASP CG 0.62:ASP CG 0.36:ASP CG 0.10:ASP CG 0.36:ASP CG 0.35:ASP CG 0.00:ASP CG 0.00
ASP OD1 -0.76:ASP OD1 -0.60:ASP OD1 -0.55:ASP OD1 -0.60:ASP OD1 -0.60:ASP OD1 0.00:ASP OD1 0.00
ASP OD2 -0.76:ASP OD2 -0.60:ASP OD2 -0.55:ASP OD2 -0.60:ASP OD2 -0.60:ASP OD2 0.00:ASP OD2 0.00
ASP C 0.51:ASP C 0.55:ASP C 0.55:ASP C 0.55:ASP C 0.60:ASP C 0.00:ASP C 0.00
ASP O -0.51:ASP O -0.55:ASP O -0.55:ASP O -0.55:ASP O -0.55:ASP O 0.00:ASP O 0.00
#####################################################################################
# Cysteine 0.00
#
# |
# HN-N
# | HB1
# | |
# HA-CA--CB--SG
# | | \
# | HB2 HG1
# O=C
# |
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
CYS N -0.47:CYS N -0.35:CYS N -0.40:CYS N -0.35:CYS N -0.40:CYS N 0.00:CYS N 0.00
CYS HN 0.31:CYS H 0.25:CYS H 0.40:CYS H 0.25:CYS HN 0.25: :CYS H 0.00
CYS CA 0.07:CYS CA 0.10:CYS CA 0.00:CYS CA 0.10:CYS CA 0.05:CYS CA 0.00:CYS CA 0.00
CYS HA 0.09: : : :CYS HA 0.05: :CYS HA 0.00
CYS CB -0.11:CYS CB 0.19:CYS CB 0.00:CYS CB 0.00:CYS CB 0.10:CYS CB 0.00:CYS CB 0.00
CYS HB1 0.09: : : :CYS HB1 0.05: :CYS HB1 0.00
CYS HB2 0.09: : : :CYS HB2 0.05: :CYS HB2 0.00
CYS SG -0.23:CYS SG -0.19:CYS SG -0.29:CYS SG -0.29:CYS SG -0.30:CYS SG 0.00:CYS SG 0.00
CYS HG1 0.16: :CYS HG 0.29:CYS HG 0.29:CYS HG 0.10: :CYS HG 0.00
CYS C 0.51:CYS C 0.55:CYS C 0.55:CYS C 0.55:CYS C 0.60:CYS C 0.00:CYS C 0.00
CYS O -0.51:CYS O -0.55:CYS O -0.55:CYS O -0.55:CYS O -0.55:CYS O 0.00:CYS O 0.00
#####################################################################################
# Glutamine 0.00
#
# |
# HN-N
# | HB1 HG1 OE1 HE21 (cis to OE1)
# | | | || /
# HA-CA--CB--CG--CD--NE2
# | | | \
# | HB2 HG2 HE22 (trans to OE1)
# O=C
# |
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
GLN N -0.47:GLN N -0.35:GLN N -0.40:GLN N -0.35:GLN N -0.40:GLN N 0.00:GLN N 0.00
GLN HN 0.31:GLN H 0.25:GLN H 0.40:GLN H 0.25:GLN HN 0.25: :GLN H 0.00
GLN CA 0.07:GLN CA 0.10:GLN CA 0.00:GLN CA 0.10:GLN CA 0.05:GLN CA 0.00:GLN CA 0.00
GLN HA 0.09: : : :GLN HA 0.05: :GLN HA 0.00
GLN CB -0.18:GLN CB 0.00:GLN CB 0.00:GLN CB 0.00:GLN CB -0.10:GLN CB 0.00:GLN CB 0.00
GLN HB1 0.09: : : :GLN HB1 0.05: :GLN HB1 0.00
GLN HB2 0.09: : : :GLN HB2 0.05: :GLN HB2 0.00
GLN CG -0.18:GLN CG 0.00:GLN CG 0.00:GLN CG 0.00:GLN CG -0.10:GLN CG 0.00:GLN CG 0.00
GLN HG1 0.09: : : :GLN HG1 0.05: :GLN HG1 0.00
GLN HG2 0.09: : : :GLN HG2 0.05: :GLN HG2 0.00
GLN CD 0.55:GLN CD 0.55:GLN CD 0.55:GLN CD 0.55:GLN CD 0.55:GLN CD 0.00:GLN CD 0.00
GLN OE1 -0.55:GLN OE1 -0.55:GLN OE1 -0.55:GLN OE1 -0.55:GLN OE1 -0.55:GLN OE1 0.00:GLN OE1 0.00
GLN NE2 -0.62:GLN NE2 -0.60:GLN NE2 -0.78:GLN NE2 -0.60:GLN NE2 -0.60:GLN NE2 0.00:GLN NE2 0.00
GLN HE21 0.32:GLN HE21 0.30:GLN HE21 0.39:GLN HE21 0.30:GLN HE21 0.30: :GLN HE21 0.00
GLN HE22 0.30:GLN HE22 0.30:GLN HE22 0.39:GLN HE22 0.30:GLN HE22 0.30: :GLN HE22 0.00
GLN C 0.51:GLN C 0.55:GLN C 0.55:GLN C 0.55:GLN C 0.60:GLN C 0.00:GLN C 0.00
GLN O -0.51:GLN O -0.55:GLN O -0.55:GLN O -0.55:GLN O -0.55:GLN O 0.00:GLN O 0.00
#####################################################################################
# Glutamate/Glutamic Acid -1.00
#
# |
# HN-N
# | HB1 HG1 OE1
# | | | //
# HA-CA--CB--CG--CD
# | | | \
# | HB2 HG2 OE2(-)
# O=C
# |
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
GLU N -0.47:GLU N -0.35:GLU N -0.40:GLU N -0.35:GLU N -0.40:GLU N 0.00:GLU N 0.00
GLU HN 0.31:GLU H 0.25:GLU H 0.40:GLU H 0.25:GLU HN 0.25: :GLU H 0.00
GLU CA 0.07:GLU CA 0.10:GLU CA 0.00:GLU CA 0.10:GLU CA 0.05:GLU CA 0.00:GLU CA 0.00
GLU HA 0.09: : : :GLU HA 0.05: :GLU HA 0.00
GLU CB -0.18:GLU CB 0.00:GLU CB 0.00:GLU CB 0.00:GLU CB -0.10:GLU CB 0.00:GLU CB 0.00
GLU HB1 0.09: : : :GLU HB1 0.05: :GLU HB1 0.00
GLU HB2 0.09: : : :GLU HB2 0.05: :GLU HB2 0.00
GLU CG -0.28:GLU CG -0.16:GLU CG 0.00:GLU CG -0.16:GLU CG -0.25:GLU CG 0.00:GLU CG 0.00
GLU HG1 0.09: : : :GLU HG1 0.05: :GLU HG1 0.00
GLU HG2 0.09: : : :GLU HG2 0.05: :GLU HG2 0.00
GLU CD 0.62:GLU CD 0.36:GLU CD 0.10:GLU CD 0.36:GLU CD 0.35:GLU CD 0.00:GLU CD 0.00
GLU OE1 -0.76:GLU OE1 -0.60:GLU OE1 -0.55:GLU OE1 -0.60:GLU OE1 -0.60:GLU OE1 0.00:GLU OE1 0.00
GLU OE2 -0.76:GLU OE2 -0.60:GLU OE2 -0.55:GLU OE2 -0.60:GLU OE2 -0.60:GLU OE2 0.00:GLU OE2 0.00
GLU C 0.51:GLU C 0.55:GLU C 0.55:GLU C 0.55:GLU C 0.60:GLU C 0.00:GLU C 0.00
GLU O -0.51:GLU O -0.55:GLU O -0.55:GLU O -0.55:GLU O -0.55:GLU O 0.00:GLU O 0.00
#####################################################################################
# Glycine 0.00
#
# |
# N-H
# |
# |
# HA1-CA-HA2
# |
# |
# C=O
# |
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
GLY N -0.47:GLY N -0.35:GLY N -0.40:GLY N -0.35:GLY N -0.40:GLY N 0.00:GLY N 0.00
GLY HN 0.31:GLY H 0.25:GLY H 0.40:GLY H 0.25:GLY HN 0.25: :GLY H 0.00
GLY CA -0.02:GLY CA 0.10:GLY CA 0.00:GLY CA 0.10:GLY CA -0.00:GLY CA 0.00:GLY CA 0.00
GLY HA1 0.09: : : :GLY HA1 0.05: :GLY HA1 0.00
#Gly HA is a surrogate for HA2 in DEE. 0.00
GLY HA 0.09: : : :GLY HA 0.05: :GLY HA 0.00
GLY HA2 0.09: : : :GLY HA2 0.05: :GLY HA2 0.00
GLY C 0.51:GLY C 0.55:GLY C 0.55:GLY C 0.55:GLY C 0.60:GLY C 0.00:GLY C 0.00
GLY O -0.51:GLY O -0.55:GLY O -0.55:GLY O -0.55:GLY O -0.55:GLY O 0.00:GLY O 0.00
#####################################################################################
# Neutral Histidine, Protonated on ND 0.00
#
# | HD1 HE1
# HN-N | /
# | HB1 ND1--CE1
# | | / ||
# HA-CA--CB--CG ||
# | | \\ ||
# | HB2 CD2--NE2
# O=C |
# | HD2
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
HSD N -0.47:HIS N -0.35:HSD N -0.40 :HIS N -0.35 :HIS N -0.40:HIS N 0.00:HSD N 0.00
HSD HN 0.31:HIS H 0.25:HSD H 0.40 :HIS H 0.25 :HIS HN 0.25: :HSD H 0.00
HSD CA 0.07:HIS CA 0.10:HSD CA 0.00 :HIS CA 0.10 :HIS CA 0.05:HIS CA 0.00:HSD CA 0.00
HSD HA 0.09: : : :HIS HA 0.05: :HSD HA 0.00
HSD ND1 -0.36:HIS ND1 -0.40:HSD ND1 -0.40 :HIS ND1 -0.40 :HIS ND1 -0.40:HIS ND1 0.00:HSD ND1 0.00
HSD HD1 0.32:HIS HD1 0.30:HSD HD1 0.40 :HIS HD1 0.40 :HIS HD1 0.30: :HSD HD1 0.00
HSD CG -0.05:HIS CG 0.10:HSD CG -0.125:HIS CG -0.125:HIS CG 0.10:HIS CG 0.00:HSD CG 0.00
HSD CB -0.09:HIS CB 0.00:HSD CB 0.125:HIS CB 0.125:HIS CB -0.10:HIS CB 0.00:HSD CB 0.00
HSD HB1 0.09: : : :HIS HB1 0.05: :HSD HB1 0.00
HSD HB2 0.09: : : :HIS HB2 0.05: :HSD HB2 0.00
HSD NE2 -0.70:HIS NE2 -0.40:HSD NE2 -0.56 :HIS NE2 -0.56 :HIS NE2 -0.40:HIS NE2 0.00:HSD NE2 0.00
HSD CD2 0.22:HIS CD2 0.10:HSD CD2 0.155:HIS CD2 0.155:HIS CD2 0.00:HIS CD2 0.00:HSD CD2 0.00
HSD HD2 0.10: :HSD HD2 0.125:HIS HD2 0.125:HIS HD2 0.10: :HSD HD2 0.00
HSD CE1 0.25:HIS CE1 0.30:HSD CE1 0.155:HIS CE1 0.155:HIS CE1 0.20:HIS CE1 0.00:HSD CE1 0.00
HSD HE1 0.13: :HSD HE1 0.125:HIS HE1 0.125:HIS HE1 0.10: :HSD HE1 0.00
HSD C 0.51:HIS C 0.55:HSD C 0.55 :HIS C 0.55 :HIS C 0.60:HIS C 0.00:HSD C 0.00
HSD O -0.51:HIS O -0.55:HSD O -0.55 :HIS O -0.55 :HIS O -0.55:HIS O 0.00:HSD O 0.00
#####################################################################################
# Neutral Histidine, Protonated on NE 0.00
#
# | HE1
# HN-N __ /
# | HB1 ND1--CE1
# | | / |
# HA-CA--CB--CG |
# | | \\ |
# | HB2 CD2--NE2
# O=C | \
# | HD2 HE2
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
HSE N -0.47:HSD N -0.35:HSE N -0.40 :HSD N -0.35 :HSD N -0.40:HIS N 0.00:HSE N 0.00
HSE HN 0.31:HSD H 0.25:HSE H 0.40 :HSD H 0.25 :HSD HN 0.25: :HSE H 0.00
HSE CA 0.07:HSD CA 0.10:HSE CA 0.00 :HSD CA 0.10 :HSD CA 0.05:HIS CA 0.00:HSE CA 0.00
HSE HA 0.09: : : :HSD HA 0.05: :HSE HA 0.00
HSE NE2 -0.36:HSD NE2 -0.40:HSE NE2 -0.40 :HSD NE2 -0.40 :HSD NE2 -0.40:HIS NE2 0.00:HSE NE2 0.00
HSE HE2 0.32:HSD HE2 0.30:HSE HE2 0.40 :HSD HE2 0.40 :HSD HE2 0.30: :HSE HE2 0.00
HSE CD2 -0.05:HSD CD2 0.10:HSE CD2 -0.125:HSD CD2 -0.125:HSD CD2 0.00:HIS CD2 0.00:HSE CD2 0.00
HSE HD2 0.09: :HSE HD2 0.125:HSD HD2 0.125:HSD HD2 0.10: :HSE HD2 0.00
HSE ND1 -0.70:HSD ND1 -0.40:HSE ND1 -0.56 :HSD ND1 -0.56 :HSD ND1 -0.40:HIS ND1 0.00:HSE ND1 0.00
HSE CG 0.22:HSD CG 0.10:HSE CG 0.155:HSD CG 0.155:HSD CG 0.10:HIS CG 0.00:HSE CG 0.00
HSE CE1 0.25:HSD CE1 0.30:HSE CE1 0.155:HSD CE1 0.155:HSD CE1 0.20:HIS CE1 0.00:HSE CE1 0.00
HSE HE1 0.13: :HSE HE1 0.125:HSD HE1 0.125:HSD HE1 0.10: :HSE HE1 0.00
HSE CB -0.08:HSD CB 0.00:HSE CB 0.125:HSD CB 0.125:HSD CB -0.10:HIS CB 0.00:HSE CB 0.00
HSE HB1 0.09: : : :HSD HB1 0.05: :HSE HB1 0.00
HSE HB2 0.09: : : :HSD HB2 0.05: :HSE HB2 0.00
HSE C 0.51:HSD C 0.55:HSE C 0.55 :HSD C 0.55 :HSD C 0.60:HIS C 0.00:HSE C 0.00
HSE O -0.51:HSD O -0.55:HSE O -0.55 :HSD O -0.55 :HSD O -0.55:HIS O 0.00:HSE O 0.00
#####################################################################################
# Positive Histidine, Doubly Protonated 1.00
#
# | HD1 HE1
# HN-N | /
# | HB1 ND1--CE1
# | | / ||
# HA-CA--CB--CG ||
# | | \\ ||
# | HB2 CD2--NE2(+)
# O=C | \
# | HD2 HE2
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
HSP N -0.47:HSC N -0.35:HSC N -0.40 :HSC N -0.35 :HSC N -0.40:HIS N 0.00:HSC N 0.00
HSP HN 0.31:HSC H 0.25:HSC H 0.40 :HSC H 0.25 :HSC HN 0.25: :HSC H 0.00
HSP CA 0.07:HSC CA 0.10:HSC CA 0.00 :HSC CA 0.10 :HSC CA 0.05:HIS CA 0.00:HSC CA 0.00
HSP HA 0.09: : : :HSC HA 0.05: :HSC HA 0.00
HSP ND1 -0.51:HSC ND1 -0.30:HSC ND1 -0.35 :HSC ND1 -0.35 :HSC ND1 -0.30:HIS ND1 0.00:HSC ND1 0.00
HSP HD1 0.44:HSC HD1 0.35:HSC HD1 0.45 :HSC HD1 0.45 :HSC HD1 0.35: :HSC HD1 0.00
HSP NE2 -0.51:HSC NE2 -0.30:HSC NE2 -0.35 :HSC NE2 -0.35 :HSC NE2 -0.30:HIS NE2 0.00:HSC NE2 0.00
HSP HE2 0.44:HSC HE2 0.35:HSC HE2 0.45 :HSC HE2 0.45 :HSC HE2 0.35: :HSC HE2 0.00
HSP CE1 0.32:HSC CE1 0.45:HSC CE1 0.1417:HSC CE1 0.1417:HSC CE1 0.25:HIS CE1 0.00:HSC CE1 0.00
HSP HE1 0.18: :HSC HE1 0.125 :HSC HE1 0.125 :HSC HE1 0.20: :HSC HE1 0.00
HSP CD2 0.19:HSC CD2 0.20:HSC CD2 0.1417:HSC CD2 0.1417:HSC CD2 0.10:HIS CD2 0.00:HSC CD2 0.00
HSP HD2 0.13: :HSC HD2 0.125 :HSC HD2 0.125 :HSC HD2 0.10: :HSC HD2 0.00
HSP CG 0.19:HSC CG 0.15:HSC CG 0.1416:HSC CG 0.1416:HSC CG 0.10:HIS CG 0.00:HSC CG 0.00
HSP CB -0.05:HSC CB 0.10:HSC CB 0.125 :HSC CB 0.125 :HSC CB 0.05:HIS CB 0.00:HSC CB 0.00
HSP HB1 0.09: : : :HSC HB1 0.05: :HSC HB1 0.00
HSP HB2 0.09: : : :HSC HB2 0.05: :HSC HB2 0.00
HSP C 0.51:HSC C 0.55:HSC C 0.55 :HSC C 0.55 :HSC C 0.60:HIS C 0.00:HSC C 0.00
HSP O -0.51:HSC O -0.55:HSC O -0.55 :HSC O -0.55 :HSC O -0.55:HIS O 0.00:HSC O 0.00
#####################################################################################
# Isoleucine 0.00
#
# | HG21 HG22
# HN-N | /
# | CG2--HG23
# | /
# HA-CA--CB-HB HD1
# | \ /
# | CG1--CD--HD2
# O=C / \ \
# | HG11 HG12 HD3
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
ILE N -0.47:ILE N -0.35:ILE N -0.40:ILE N -0.35:ILE N -0.40:ILE N 0.00:ILE N 0.00
ILE HN 0.31:ILE H 0.25:ILE H 0.40:ILE H 0.25:ILE HN 0.25: :ILE H 0.00
ILE CA 0.07:ILE CA 0.10:ILE CA 0.00:ILE CA 0.10:ILE CA 0.05:ILE CA 0.00:ILE CA 0.00
ILE HA 0.09: : : :ILE HA 0.05: :ILE HA 0.00
ILE CB -0.09:ILE CB 0.00:ILE CB 0.00:ILE CB 0.00:ILE CB -0.05:ILE CB 0.00:ILE CB 0.00
ILE HB 0.09: : : :ILE HB 0.05: :ILE HB 0.00
ILE CG2 -0.27:ILE CG2 0.00:ILE CG2 0.00:ILE CG2 0.00:ILE CG2 -0.15:ILE CG2 0.00:ILE CG2 0.00
ILE HG21 0.09: : : :ILE HG21 0.05: :ILE HG21 0.00
ILE HG22 0.09: : : :ILE HG22 0.05: :ILE HG22 0.00
ILE HG23 0.09: : : :ILE HG23 0.05: :ILE HG23 0.00
ILE CG1 -0.18:ILE CG1 0.00:ILE CG1 0.00:ILE CG1 0.00:ILE CG1 -0.10:ILE CG1 0.00:ILE CG1 0.00
ILE HG11 0.09: : : :ILE HG11 0.05: :ILE HG11 0.00
ILE HG12 0.09: : : :ILE HG12 0.05: :ILE HG12 0.00
ILE CD -0.27:ILE CD 0.00:ILE CD1 0.00:ILE CD 0.00:ILE CD1 -0.15:ILE CD1 0.00:ILE CD1 0.00
ILE HD1 0.09: : : :ILE HD11 0.05: :ILE HD11 0.00
ILE HD2 0.09: : : :ILE HD12 0.05: :ILE HD12 0.00
ILE HD3 0.09: : : :ILE HD13 0.05: :ILE HD13 0.00
ILE C 0.51:ILE C 0.55:ILE C 0.55:ILE C 0.55:ILE C 0.60:ILE C 0.00:ILE C 0.00
ILE O -0.51:ILE O -0.55:ILE O -0.55:ILE O -0.55:ILE O -0.55:ILE O 0.00:ILE O 0.00
#####################################################################################
# Leucine 0.00
#
# | HD11 HD12
# HN-N | /
# | HB1 CD1--HD13
# | | /
# HA-CA--CB--CG-HG
# | | \
# | HB2 CD2--HD23
# O=C | \
# | HD21 HD22
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
LEU N -0.47:LEU N -0.35:LEU N -0.40:LEU N -0.35:LEU N -0.40:LEU N 0.00:LEU N 0.00
LEU HN 0.31:LEU H 0.25:LEU H 0.40:LEU H 0.25:LEU HN 0.25: :LEU H 0.00
LEU CA 0.07:LEU CA 0.10:LEU CA 0.00:LEU CA 0.10:LEU CA 0.05:LEU CA 0.00:LEU CA 0.00
LEU HA 0.09: : : :LEU HA 0.05: :LEU HA 0.00
LEU CB -0.18:LEU CB 0.00:LEU CB 0.00:LEU CB 0.00:LEU CB -0.10:LEU CB 0.00:LEU CB 0.00
LEU HB1 0.09: : : :LEU HB1 0.05: :LEU HB1 0.00
LEU HB2 0.09: : : :LEU HB2 0.05: :LEU HB2 0.00
LEU CG -0.09:LEU CG 0.00:LEU CG 0.00:LEU CG 0.00:LEU CG -0.05:LEU CG 0.00:LEU CG 0.00
LEU HG 0.09: : : :LEU HG 0.05: :LEU HG 0.00
LEU CD1 -0.27:LEU CD1 0.00:LEU CD1 0.00:LEU CD1 0.00:LEU CD1 -0.15:LEU CD1 0.00:LEU CD1 0.00
LEU HD11 0.09: : : :LEU HD11 0.05: :LEU HD11 0.00
LEU HD12 0.09: : : :LEU HD12 0.05: :LEU HD12 0.00
LEU HD13 0.09: : : :LEU HD13 0.05: :LEU HD13 0.00
LEU CD2 -0.27:LEU CD2 0.00:LEU CD2 0.00:LEU CD2 0.00:LEU CD2 -0.15:LEU CD2 0.00:LEU CD2 0.00
LEU HD21 0.09: : : :LEU HD21 0.05: :LEU HD21 0.00
LEU HD22 0.09: : : :LEU HD22 0.05: :LEU HD22 0.00
LEU HD23 0.09: : : :LEU HD23 0.05: :LEU HD23 0.00
LEU C 0.51:LEU C 0.55:LEU C 0.55:LEU C 0.55:LEU C 0.60:LEU C 0.00:LEU C 0.00
LEU O -0.51:LEU O -0.55:LEU O -0.55:LEU O -0.55:LEU O -0.55:LEU O 0.00:LEU O 0.00
#####################################################################################
# Lysine 1.00
#
# |
# HN-N
# | HB1 HG1 HD1 HE1 HZ1
# | | | | | /
# HA-CA--CB--CG--CD--CE--NZ--HZ2
# | | | | | \
# | HB2 HG2 HD2 HE2 HZ3
# O=C
# |
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
LYS N -0.47:LYS N -0.35:LYS N -0.40:LYS N -0.35:LYS N -0.40:LYS N 0.00:LYS N 0.00
LYS HN 0.31:LYS H 0.25:LYS H 0.40:LYS H 0.25:LYS HN 0.25: :LYS H 0.00
LYS CA 0.07:LYS CA 0.10:LYS CA 0.00:LYS CA 0.10:LYS CA 0.05:LYS CA 0.00:LYS CA 0.00
LYS HA 0.09: : : :LYS HA 0.05: :LYS HA 0.00
LYS CB -0.18:LYS CB 0.00:LYS CB 0.00:LYS CB 0.00:LYS CB -0.10:LYS CB 0.00:LYS CB 0.00
LYS HB1 0.09: : : :LYS HB1 0.05: :LYS HB1 0.00
LYS HB2 0.09: : : :LYS HB2 0.05: :LYS HB2 0.00
LYS CG -0.18:LYS CG 0.00:LYS CG 0.00:LYS CG 0.00:LYS CG -0.10:LYS CG 0.00:LYS CG 0.00
LYS HG1 0.09: : : :LYS HG1 0.05: :LYS HG1 0.00
LYS HG2 0.09: : : :LYS HG2 0.05: :LYS HG2 0.00
LYS CD -0.18:LYS CD 0.00:LYS CD 0.00:LYS CD 0.00:LYS CD -0.10:LYS CD 0.00:LYS CD 0.00
LYS HD1 0.09: : : :LYS HD1 0.05: :LYS HD1 0.00
LYS HD2 0.09: : : :LYS HD2 0.05: :LYS HD2 0.00
LYS CE 0.21:LYS CE 0.25:LYS CE 0.33:LYS CE 0.25:LYS CE 0.05:LYS CE 0.00:LYS CE 0.00
LYS HE1 0.05: : : :LYS HE1 0.10: :LYS HE1 0.00
LYS HE2 0.05: : : :LYS HE2 0.10: :LYS HE2 0.00
LYS NZ -0.30:LYS NZ -0.30:LYS NZ -0.32:LYS NZ -0.30:LYS NZ -0.30:LYS NZ 0.00:LYS NZ 0.00
LYS HZ1 0.33:LYS HZ1 0.35:LYS HZ1 0.33:LYS HZ1 0.35:LYS HZ1 0.35: :LYS HZ1 0.00
LYS HZ2 0.33:LYS HZ2 0.35:LYS HZ2 0.33:LYS HZ2 0.35:LYS HZ2 0.35: :LYS HZ2 0.00
LYS HZ3 0.33:LYS HZ3 0.35:LYS HZ3 0.33:LYS HZ3 0.35:LYS HZ3 0.35: :LYS HZ3 0.00
LYS C 0.51:LYS C 0.55:LYS C 0.55:LYS C 0.55:LYS C 0.60:LYS C 0.00:LYS C 0.00
LYS O -0.51:LYS O -0.55:LYS O -0.55:LYS O -0.55:LYS O -0.55:LYS O 0.00:LYS O 0.00
#####################################################################################
# Methionine 0.00
#
# |
# HN-N
# | HB1 HG1 HE1
# | | | |
# HA-CA--CB--CG--SD--CE--HE3
# | | | |
# | HB2 HG2 HE2
# O=C
# |
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
MET N -0.47:MET N -0.35:MET N -0.40 :MET N -0.35:MET N -0.40:MET N 0.00:MET N 0.00
MET HN 0.31:MET H 0.25:MET H 0.40 :MET H 0.25:MET HN 0.25: :MET H 0.00
MET CA 0.07:MET CA 0.10:MET CA 0.00 :MET CA 0.10:MET CA 0.05:MET CA 0.00:MET CA 0.00
MET HA 0.09: : : :MET HA 0.05: :MET HA 0.00
MET CB -0.18:MET CB 0.00:MET CB 0.00 :MET CB 0.00:MET CB -0.10:MET CB 0.00:MET CB 0.00
MET HB1 0.09: : : :MET HB1 0.05: :MET HB1 0.00
MET HB2 0.09: : : :MET HB2 0.05: :MET HB2 0.00
MET CG -0.14:MET CG 0.06:MET CG 0.265:MET CG 0.06:MET CG -0.05:MET CG 0.00:MET CG 0.00
MET HG1 0.09: : : :MET HG1 0.05: :MET HG1 0.00
MET HG2 0.09: : : :MET HG2 0.05: :MET HG2 0.00
MET SD -0.09:MET SD -0.12:MET SD -0.53 :MET SD -0.12:MET SD -0.10:MET SD 0.00:MET SD 0.00
MET CE -0.22:MET CE 0.06:MET CE 0.265:MET CE 0.06:MET CE -0.10:MET CE 0.00:MET CE 0.00
MET HE1 0.09: : : :MET HE1 0.05: :MET HE1 0.00
MET HE2 0.09: : : :MET HE2 0.05: :MET HE2 0.00
MET HE3 0.09: : : :MET HE3 0.05: :MET HE3 0.00
MET C 0.51:MET C 0.55:MET C 0.55 :MET C 0.55:MET C 0.60:MET C 0.00:MET C 0.00
MET O -0.51:MET O -0.55:MET O -0.55 :MET O -0.55:MET O -0.55:MET O 0.00:MET O 0.00
#####################################################################################
# Selenomethionine 0.00
#
# |
# HN-N
# | HB1 HG1 HE1
# | | | |
# HA-CA--CB--CG--SE--CE--HE3
# | | | |
# | HB2 HG2 HE2
# O=C
# |
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
MSE N -0.47:MSE N -0.35:MSE N -0.40 :MSE N -0.35:MSE N -0.40:MSE N 0.00:MSE N 0.00
MSE HN 0.31:MSE H 0.25:MSE H 0.40 :MSE H 0.25:MSE HN 0.25: :MSE H 0.00
MSE CA 0.07:MSE CA 0.10:MSE CA 0.00 :MSE CA 0.10:MSE CA 0.05:MSE CA 0.00:MSE CA 0.00
MSE HA 0.09: : : :MSE HA 0.05: :MSE HA 0.00
MSE CB -0.18:MSE CB 0.00:MSE CB 0.00 :MSE CB 0.00:MSE CB -0.10:MSE CB 0.00:MSE CB 0.00
MSE HB1 0.09: : : :MSE HB1 0.05: :MSE HB1 0.00
MSE HB2 0.09: : : :MSE HB2 0.05: :MSE HB2 0.00
MSE CG -0.14:MSE CG 0.06:MSE CG 0.265:MSE CG 0.06:MSE CG -0.05:MSE CG 0.00:MSE CG 0.00
MSE HG1 0.09: : : :MSE HG1 0.05: :MSE HG1 0.00
MSE HG2 0.09: : : :MSE HG2 0.05: :MSE HG2 0.00
MSE SE -0.09:MSE SE -0.12:MSE SE -0.53 :MSE SE -0.12:MSE SE -0.10:MSE SE 0.00:MSE SE 0.00
MSE CE -0.22:MSE CE 0.06:MSE CE 0.265:MSE CE 0.06:MSE CE -0.10:MSE CE 0.00:MSE CE 0.00
MSE HE1 0.09: : : :MSE HE1 0.05: :MSE HE1 0.00
MSE HE2 0.09: : : :MSE HE2 0.05: :MSE HE2 0.00
MSE HE3 0.09: : : :MSE HE3 0.05: :MSE HE3 0.00
MSE C 0.51:MSE C 0.55:MSE C 0.55 :MSE C 0.55:MSE C 0.60:MSE C 0.00:MSE C 0.00
MSE O -0.51:MSE O -0.55:MSE O -0.55 :MSE O -0.55:MSE O -0.55:MSE O 0.00:MSE O 0.00
#####################################################################################
# Phenylalanine 0.00
#
# | HD1 HE1
# HN-N | |
# | HB1 CD1--CE1
# | | // \\
# HA-CA--CB--CG CZ--HZ
# | | \ __ /
# | HB2 CD2--CE2
# O=C | |
# | HD2 HE2
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
PHE N -0.47 :PHE N -0.35:PHE N -0.40 :PHE N -0.35 :PHE N -0.40:PHE N 0.00:PHE N 0.00
PHE HN 0.31 :PHE H 0.25:PHE H 0.40 :PHE H 0.25 :PHE HN 0.25: :PHE H 0.00
PHE CA 0.07 :PHE CA 0.10:PHE CA 0.00 :PHE CA 0.10 :PHE CA 0.05:PHE CA 0.00:PHE CA 0.00
PHE HA 0.09 : : : :PHE HA 0.05: :PHE HA 0.00
PHE CB -0.18 :PHE CB 0.00:PHE CB 0.125:PHE CB 0.125:PHE CB -0.10:PHE CB 0.00:PHE CB 0.00
PHE HB1 0.09 : : : :PHE HB1 0.05: :PHE HB1 0.00
PHE HB2 0.09 : : : :PHE HB2 0.05: :PHE HB2 0.00
PHE CG 0.00 :PHE CG 0.00:PHE CG -0.125:PHE CG -0.125:PHE CG 0.00:PHE CG 0.00:PHE CG 0.00
PHE CD1 -0.115:PHE CD1 0.00:PHE CD1 -0.125:PHE CD1 -0.125:PHE CD1 -0.13:PHE CD1 0.00:PHE CD1 0.00
PHE HD1 0.115: :PHE HD1 0.125:PHE HD1 0.125:PHE HD1 0.13: :PHE HD1 0.00
PHE CD2 -0.115:PHE CD2 0.00:PHE CD2 -0.125:PHE CD2 -0.125:PHE CD2 -0.13:PHE CD2 0.00:PHE CD2 0.00
PHE HD2 0.115: :PHE HD2 0.125:PHE HD2 0.125:PHE HD2 0.13: :PHE HD2 0.00
PHE CE1 -0.115:PHE CE1 0.00:PHE CE1 -0.125:PHE CE1 -0.125:PHE CE1 -0.13:PHE CE1 0.00:PHE CE1 0.00
PHE HE1 0.115: :PHE HE1 0.125:PHE HE1 0.125:PHE HE1 0.13: :PHE HE1 0.00
PHE CE2 -0.115:PHE CE2 0.00:PHE CE2 -0.125:PHE CE2 -0.125:PHE CE2 -0.13:PHE CE2 0.00:PHE CE2 0.00
PHE HE2 0.115: :PHE HE2 0.125:PHE HE2 0.125:PHE HE2 0.13: :PHE HE2 0.00
PHE CZ -0.115:PHE CZ 0.00:PHE CZ -0.125:PHE CZ -0.125:PHE CZ -0.13:PHE CZ 0.00:PHE CZ 0.00
PHE HZ 0.115: :PHE HZ 0.125:PHE HZ 0.125:PHE HZ 0.13: :PHE HZ 0.00
PHE C 0.51 :PHE C 0.55:PHE C 0.55 :PHE C 0.55 :PHE C 0.60:PHE C 0.00:PHE C 0.00
PHE O -0.51 :PHE O -0.55:PHE O -0.55 :PHE O -0.55 :PHE O -0.55:PHE O 0.00:PHE O 0.00
###########################################################
# Proline 0.00
#
# HD1 HD2
# | \ /
# N---CD HG1
# | \ /
# | CG
# | / \
# HA-CA--CB HG2
# | / \
# | HB1 HB2
# O=C
# |
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
PRO N -0.29:PRO N -0.20:PRO N -0.20:PRO N -0.20:PRO N -0.25:PRO N 0.00:PRO N 0.00
PRO CA 0.02:PRO CA 0.10:PRO CA 0.10:PRO CA 0.10:PRO CA 0.05:PRO CA 0.00:PRO CA 0.00
PRO HA 0.09: : : :PRO HA 0.05: :PRO HA 0.00
PRO CD 0.00:PRO CD 0.10:PRO CD 0.10:PRO CD 0.10:PRO CD 0.00:PRO CD 0.00:PRO CD 0.00
PRO HD1 0.09: : : :PRO HD1 0.05: :PRO HD1 0.00
PRO HD2 0.09: : : :PRO HD2 0.05: :PRO HD2 0.00
PRO CB -0.18:PRO CB 0.00:PRO CB 0.00:PRO CB 0.00:PRO CB -0.10:PRO CB 0.00:PRO CB 0.00
PRO HB1 0.09: : : :PRO HB1 0.05: :PRO HB1 0.00
PRO HB2 0.09: : : :PRO HB2 0.05: :PRO HB2 0.00
PRO CG -0.18:PRO CG 0.00:PRO CG 0.00:PRO CG 0.00:PRO CG -0.10:PRO CG 0.00:PRO CG 0.00
PRO HG1 0.09: : : :PRO HG1 0.05: :PRO HG1 0.00
PRO HG2 0.09: : : :PRO HG2 0.05: :PRO HG2 0.00
PRO C 0.51:PRO C 0.55:PRO C 0.55:PRO C 0.55:PRO C 0.60:PRO C 0.00:PRO C 0.00
PRO O -0.51:PRO O -0.55:PRO O -0.55:PRO O -0.55:PRO O -0.55:PRO O 0.00:PRO O 0.00
#####################################################################################
# Serine 0.00
#
# |
# HN-N
# | HB1
# | |
# HA-CA--CB--OG
# | | \
# | HB2 HG1
# O=C
# |
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
SER N -0.47:SER N -0.35:SER N -0.40:SER N -0.35:SER N -0.40:SER N 0.00:SER N 0.00
SER HN 0.31:SER H 0.25:SER H 0.40:SER H 0.25:SER HN 0.25: :SER H 0.00
SER CA 0.07:SER CA 0.10:SER CA 0.00:SER CA 0.10:SER CA 0.05:SER CA 0.00:SER CA 0.00
SER HA 0.09: : : :SER HA 0.05: :SER HA 0.00
SER CB 0.05:SER CB 0.25:SER CB 0.00:SER CB 0.25:SER CB 0.05:SER CB 0.00:SER CB 0.00
SER HB1 0.09: : : :SER HB1 0.10: :SER HB1 0.00
SER HB2 0.09: : : :SER HB2 0.10: :SER HB2 0.00
SER OG -0.66:SER OG -0.65:SER OG -0.49:SER OG -0.65:SER OG -0.65:SER OG 0.00:SER OG 0.00
SER HG1 0.43:SER HG 0.40:SER HG 0.49:SER HG 0.40:SER HG 0.40: :SER HG 0.00
SER C 0.51:SER C 0.55:SER C 0.55:SER C 0.55:SER C 0.60:SER C 0.00:SER C 0.00
SER O -0.51:SER O -0.55:SER O -0.55:SER O -0.55:SER O -0.55:SER O 0.00:SER O 0.00
###########################################################
# Threonine 0.00
#
# |
# HN-N
# | OG1--HG1
# | /
# HA-CA--CB-HB
# | \
# | CG2--HG21
# O=C / \
# | HG21 HG22
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
THR N -0.47:THR N -0.35:THR N -0.40:THR N -0.35:THR N -0.40:THR N 0.00:THR N 0.00
THR HN 0.31:THR H 0.25:THR H 0.40:THR H 0.25:THR HN 0.25: :THR H 0.00
THR CA 0.07:THR CA 0.10:THR CA 0.00:THR CA 0.10:THR CA 0.05:THR CA 0.00:THR CA 0.00
THR HA 0.09: : : :THR HA 0.05: :THR HA 0.00
THR CB 0.14:THR CB 0.25:THR CB 0.00:THR CB 0.25:THR CB 0.15:THR CB 0.00:THR CB 0.00
THR HB 0.09: : : :THR HB 0.10: :THR HB 0.00
THR OG1 -0.66:THR OG1 -0.65:THR OG1 -0.49:THR OG1 -0.65:THR OG1 -0.65:THR OG1 0.00:THR OG1 0.00
THR HG1 0.43:THR HG1 0.40:THR HG1 0.49:THR HG1 0.40:THR HG1 0.40: :THR HG1 0.00
THR CG2 -0.27:THR CG2 0.00:THR CG2 0.00:THR CG2 0.00:THR CG2 -0.15:THR CG2 0.00:THR CG2 0.00
THR HG21 0.09: : : :THR HG21 0.05: :THR HG21 0.00
THR HG22 0.09: : : :THR HG22 0.05: :THR HG22 0.00
THR HG23 0.09: : : :THR HG23 0.05: :THR HG23 0.00
THR C 0.51:THR C 0.55:THR C 0.55:THR C 0.55:THR C 0.60:THR C 0.00:THR C 0.00
THR O -0.51:THR O -0.55:THR O -0.55:THR O -0.55:THR O -0.55:THR O 0.00:THR O 0.00
#####################################################################################
# Tryptophan 0.00
#
# | HE3
# HN-N |
# | HB1 CE3
# | | / \\
# HA-CA--CB---CG-----CD2 CZ3-HZ3
# | | || || |
# | HB2 CD1 CE2 CH2-HH2
# O=C / \ / \ //
# | HD1 NE1 CZ2
# | |
# HE1 HZ2
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
TRP N -0.47 :TRP N -0.35:TRP N -0.40 :TRP N -0.35 :TRP N -0.40:TRP N 0.00:TRP N 0.00
TRP HN 0.31 :TRP H 0.25:TRP H 0.40 :TRP H 0.25 :TRP HN 0.25: :TRP H 0.00
TRP CA 0.07 :TRP CA 0.10:TRP CA 0.00 :TRP CA 0.10 :TRP CA 0.05:TRP CA 0.00:TRP CA 0.00
TRP HA 0.09 : : : :TRP HA 0.05: :TRP HA 0.00
TRP CB -0.18 :TRP CB 0.00:TRP CB 0.125:TRP CB 0.125:TRP CB -0.10:TRP CB 0.00:TRP CB 0.00
TRP HB1 0.09 : : : :TRP HB1 0.05: :TRP HB1 0.00
TRP HB2 0.09 : : : :TRP HB2 0.05: :TRP HB2 0.00
TRP CG -0.03 :TRP CG -0.03:TRP CG -0.125:TRP CG -0.125:TRP CG -0.03:TRP CG 0.00:TRP CG 0.00
TRP CD2 -0.02 :TRP CD2 0.10:TRP CD2 0.00 :TRP CD2 0.00 :TRP CD2 0.10:TRP CD2 0.00:TRP CD2 0.00
TRP CD1 0.035:TRP CD1 0.06:TRP CD1 -0.125:TRP CD1 -0.125:TRP CD1 -0.04:TRP CD1 0.00:TRP CD1 0.00
TRP HD1 0.115: :TRP HD1 0.125:TRP HD1 0.125:TRP HD1 0.10: :TRP HD1 0.00
TRP NE1 -0.61 :TRP NE1 -0.36:TRP NE1 -0.40 :TRP NE1 -0.40 :TRP NE1 -0.36:TRP NE1 0.00:TRP NE1 0.00
TRP HE1 0.38 :TRP HE1 0.30:TRP HE1 0.40 :TRP HE1 0.40 :TRP HE1 0.30: :TRP HE1 0.00
TRP CE2 0.13 :TRP CE2 -0.04:TRP CE2 0.00 :TRP CE2 0.00 :TRP CE2 -0.04:TRP CE2 0.00:TRP CE2 0.00
TRP CE3 -0.115:TRP CE3 -0.03:TRP CE3 -0.125:TRP CE3 -0.125:TRP CE3 -0.13:TRP CE3 0.00:TRP CE3 0.00
TRP HE3 0.115: :TRP HE3 0.125:TRP HE3 0.125:TRP HE3 0.10: :TRP HE3 0.00
TRP CZ2 -0.115:TRP CZ2 0.00:TRP CZ2 -0.125:TRP CZ2 -0.125:TRP CZ2 -0.13:TRP CZ2 0.00:TRP CZ2 0.00
TRP HZ2 0.115: :TRP HZ2 0.125:TRP HZ2 0.125:TRP HZ2 0.13: :TRP HZ2 0.00
TRP CZ3 -0.115:TRP CZ3 0.00:TRP CZ3 -0.125:TRP CZ3 -0.125:TRP CZ3 -0.13:TRP CZ3 0.00:TRP CZ3 0.00
TRP HZ3 0.115: :TRP HZ3 0.125:TRP HZ3 0.125:TRP HZ3 0.13: :TRP HZ3 0.00
TRP CH2 -0.115:TRP CH2 0.00:TRP CH2 -0.125:TRP CH2 -0.125:TRP CH2 -0.13:TRP CH2 0.00:TRP CH2 0.00
TRP HH2 0.115: :TRP HH2 0.125:TRP HH2 0.125:TRP HH2 0.13: :TRP HH2 0.00
TRP C 0.51 :TRP C 0.55:TRP C 0.55 :TRP C 0.55 :TRP C 0.60:TRP C 0.00:TRP C 0.00
TRP O -0.51 :TRP O -0.55:TRP O -0.55 :TRP O -0.55 :TRP O -0.55:TRP O 0.00:TRP O 0.00
#####################################################################################
# Tyrosine 0.00
#
# | HD1 HE1
# HN-N | |
# | HB1 CD1--CE1
# | | // \\
# HA-CA--CB--CG CZ--OH
# | | \ __ / \
# | HB2 CD2--CE2 HH
# O=C | |
# | HD2 HE2
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
TYR N -0.47 :TYR N -0.35:TYR N -0.40 :TYR N -0.35 :TYR N -0.40:TYR N 0.00:TYR N 0.00
TYR HN 0.31 :TYR H 0.25:TYR H 0.40 :TYR H 0.25 :TYR HN 0.25: :TYR H 0.00
TYR CA 0.07 :TYR CA 0.10:TYR CA 0.00 :TYR CA 0.10 :TYR CA 0.05:TYR CA 0.00:TYR CA 0.00
TYR HA 0.09 : : : :TYR HA 0.05: :TYR HA 0.00
TYR CB -0.18 :TYR CB 0.00:TYR CB 0.125:TYR CB 0.125:TYR CB -0.10:TYR CB 0.00:TYR CB 0.00
TYR HB1 0.09 : : : :TYR HB1 0.05: :TYR HB1 0.00
TYR HB2 0.09 : : : :TYR HB2 0.05: :TYR HB2 0.00
TYR CG 0.00 :TYR CG 0.00:TYR CG -0.125:TYR CG -0.125:TYR CG 0.00:TYR CG 0.00:TYR CG 0.00
TYR CD1 -0.115:TYR CD1 0.00:TYR CD1 -0.125:TYR CD1 -0.125:TYR CD1 -0.13:TYR CD1 0.00:TYR CD1 0.00
TYR HD1 0.115: :TYR HD1 0.125:TYR HD1 0.125:TYR HD1 0.13: :TYR HD1 0.00
TYR CD2 -0.115:TYR CD2 0.00:TYR CD2 -0.125:TYR CD2 -0.125:TYR CD2 -0.13:TYR CD2 0.00:TYR CD2 0.00
TYR HD2 0.115: :TYR HD2 0.125:TYR HD2 0.125:TYR HD2 0.13: :TYR HD2 0.00
TYR CE1 -0.115:TYR CE1 0.00:TYR CE1 -0.125:TYR CE1 -0.125:TYR CE1 -0.13:TYR CE1 0.00:TYR CE1 0.00
TYR HE1 0.115: :TYR HE1 0.125:TYR HE1 0.125:TYR HE1 0.13: :TYR HE1 0.00
TYR CE2 -0.115:TYR CE2 0.00:TYR CE2 -0.125:TYR CE2 -0.125:TYR CE2 -0.13:TYR CE2 0.00:TYR CE2 0.00
TYR HE2 0.115: :TYR HE2 0.125:TYR HE2 0.125:TYR HE2 0.13: :TYR HE2 0.00
TYR CZ 0.11 :TYR CZ 0.25:TYR CZ 0.055:TYR CZ 0.055:TYR CZ 0.25:TYR CZ 0.00:TYR CZ 0.00
TYR OH -0.54 :TYR OH -0.65:TYR OH -0.49 :TYR OH -0.49 :TYR OH -0.65:TYR OH 0.00:TYR OH 0.00
TYR HH 0.43 :TYR HH 0.40:TYR HH 0.435:TYR HH 0.435:TYR HH 0.40: :TYR HH 0.00
TYR C 0.51 :TYR C 0.55:TYR C 0.55 :TYR C 0.55 :TYR C 0.60:TYR C 0.00:TYR C 0.00
TYR O -0.51 :TYR O -0.55:TYR O -0.55 :TYR O -0.55 :TYR O -0.55:TYR O 0.00:TYR O 0.00
#####################################################################################
# Valine 0.00
#
# | HG11 HG12
# HN-N | /
# | CG1--HG13
# | /
# HA-CA--CB-HB
# | \
# | CG2--HG21
# O=C / \
# | HG21 HG22
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
VAL N -0.47:VAL N -0.35:VAL N -0.40:VAL N -0.35:VAL N -0.40:VAL N 0.00:VAL N 0.00
VAL HN 0.31:VAL H 0.25:VAL H 0.40:VAL H 0.25:VAL HN 0.25: :VAL H 0.00
VAL CA 0.07:VAL CA 0.10:VAL CA 0.00:VAL CA 0.10:VAL CA 0.05:VAL CA 0.00:VAL CA 0.00
VAL HA 0.09: : : :VAL HA 0.05: :VAL HA 0.00
VAL CB -0.09:VAL CB 0.00:VAL CB 0.00:VAL CB 0.00:VAL CB -0.05:VAL CB 0.00:VAL CB 0.00
VAL HB 0.09: : : :VAL HB 0.05: :VAL HB 0.00
VAL CG1 -0.27:VAL CG1 0.00:VAL CG1 0.00:VAL CG1 0.00:VAL CG1 -0.15:VAL CG1 0.00:VAL CG1 0.00
VAL HG11 0.09: : : :VAL HG11 0.05: :VAL HG11 0.00
VAL HG12 0.09: : : :VAL HG12 0.05: :VAL HG12 0.00
VAL HG13 0.09: : : :VAL HG13 0.05: :VAL HG13 0.00
VAL CG2 -0.27:VAL CG2 0.00:VAL CG2 0.00:VAL CG2 0.00:VAL CG2 -0.15:VAL CG2 0.00:VAL CG2 0.00
VAL HG21 0.09: : : :VAL HG21 0.05: :VAL HG21 0.00
VAL HG22 0.09: : : :VAL HG22 0.05: :VAL HG22 0.00
VAL HG23 0.09: : : :VAL HG23 0.05: :VAL HG23 0.00
VAL C 0.51:VAL C 0.55:VAL C 0.55:VAL C 0.55:VAL C 0.60:VAL C 0.00:VAL C 0.00
VAL O -0.51:VAL O -0.55:VAL O -0.55:VAL O -0.55:VAL O -0.55:VAL O 0.00:VAL O 0.00
#####################################################################################
# Dianionic Phosphoserine -2.00
#
# |
# HN-N
# | HB1 O1
# | | |
# HA-CA--CB--OG--P--O2
# | | |
# | HB2 O3
# O=C
# |
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
SEP N -0.47:SEP N -0.35:SEP N -0.40:SEP N -0.35:SEP N -0.40:SEP N 0.00:SEP N 0.00
SEP HN 0.31:SEP H 0.25:SEP H 0.40:SEP H 0.25:SEP HN 0.25: :SEP H 0.00
SEP CA 0.07:SEP CA 0.10:SEP CA 0.00:SEP CA 0.10:SEP CA 0.05:SEP CA 0.00:SEP CA 0.00
SEP HA 0.09: : : :SEP HA 0.05: :SEP HA 0.00
SEP CB -0.18:SEP CB 0.00:SEP CB 0.00:SEP CB 0.00:SEP CB -0.10:SEP CB 0.00:SEP CB 0.00
SEP HB1 0.09: : : :SEP HB1 0.05: :SEP HB1 0.00
SEP HB2 0.09: : : :SEP HB2 0.05: :SEP HB2 0.00
SEP OG -0.40:SEP OG -0.40:SEP OG -0.40:SEP OG -0.40:SEP OG -0.40:SEP OG 0.00:SEP OG 0.00
SEP P 1.10:SEP P 1.10:SEP P 1.10:SEP P 1.10:SEP P 1.10:SEP P 0.00:SEP P 0.00
SEP O1 -0.90:SEP O1 -0.90:SEP O1 -0.90:SEP O1 -0.90:SEP O1 -0.90:SEP O1 0.00:SEP O1 0.00
SEP O2 -0.90:SEP O2 -0.90:SEP O2 -0.90:SEP O2 -0.90:SEP O2 -0.90:SEP O2 0.00:SEP O2 0.00
SEP O3 -0.90:SEP O3 -0.90:SEP O3 -0.90:SEP O3 -0.90:SEP O3 -0.90:SEP O3 0.00:SEP O3 0.00
SEP O1P -0.90:SEP O1P -0.90:SEP O1P -0.90:SEP O1P -0.90:SEP O1P -0.90:SEP O1P 0.00:SEP O1P 0.00
SEP O2P -0.90:SEP O2P -0.90:SEP O2P -0.90:SEP O2P -0.90:SEP O2P -0.90:SEP O2P 0.00:SEP O2P 0.00
SEP O3P -0.90:SEP O3P -0.90:SEP O3P -0.90:SEP O3P -0.90:SEP O3P -0.90:SEP O3P 0.00:SEP O3P 0.00
SEP C 0.51:SEP C 0.55:SEP C 0.55:SEP C 0.55:SEP C 0.60:SEP C 0.00:SEP C 0.00
SEP O -0.51:SEP O -0.55:SEP O -0.55:SEP O -0.55:SEP O -0.55:SEP O 0.00:SEP O 0.00
#####################################################################################
# Neutralized Phosphoserine -2.00
#
# |
# HN-N
# | HB1 O1
# | | |
# HA-CA--CB--OG--P--O2
# | | |
# | HB2 O3
# O=C
# |
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
SEZ N -0.47:SEZ N -0.35:SEZ N -0.40:SEZ N -0.35:SEZ N -0.40:SEZ N 0.00:SEZ N 0.00
SEZ HN 0.31:SEZ H 0.25:SEZ H 0.40:SEZ H 0.25:SEZ HN 0.25: :SEZ H 0.00
SEZ CA 0.07:SEZ CA 0.10:SEZ CA 0.00:SEZ CA 0.10:SEZ CA 0.05:SEZ CA 0.00:SEZ CA 0.00
SEZ HA 0.09: : : :SEZ HA 0.05: :SEZ HA 0.00
SEZ CB -0.18:SEZ CB 0.00:SEZ CB 0.00:SEZ CB 0.00:SEZ CB -0.10:SEZ CB 0.00:SEZ CB 0.00
SEZ HB1 0.09: : : :SEZ HB1 0.05: :SEZ HB1 0.00
SEZ HB2 0.09: : : :SEZ HB2 0.05: :SEZ HB2 0.00
SEZ OG 0.00:SEZ OG 0.00:SEZ OG 0.00:SEZ OG 0.00:SEZ OG 0.00:SEZ OG 0.00:SEZ OG 0.00
SEZ P 0.00:SEZ P 0.00:SEZ P 0.00:SEZ P 0.00:SEZ P 0.00:SEZ P 0.00:SEZ P 0.00
SEZ O1 0.00:SEZ O1 0.00:SEZ O1 0.00:SEZ O1 0.00:SEZ O1 0.00:SEZ O1 0.00:SEZ O1 0.00
SEZ O2 0.00:SEZ O2 0.00:SEZ O2 0.00:SEZ O2 0.00:SEZ O2 0.00:SEZ O2 0.00:SEZ O2 0.00
SEZ O3 0.00:SEZ O3 0.00:SEZ O3 0.00:SEZ O3 0.00:SEZ O3 0.00:SEZ O3 0.00:SEZ O3 0.00
SEZ O1P 0.00:SEZ O1P 0.00:SEZ O1P 0.00:SEZ O1P 0.00:SEZ O1P 0.00:SEZ O1P 0.00:SEZ O1P 0.00
SEZ O2P 0.00:SEZ O2P 0.00:SEZ O2P 0.00:SEZ O2P 0.00:SEZ O2P 0.00:SEZ O2P 0.00:SEZ O2P 0.00
SEZ O3P 0.00:SEZ O3P 0.00:SEZ O3P 0.00:SEZ O3P 0.00:SEZ O3P 0.00:SEZ O3P 0.00:SEZ O3P 0.00
SEZ C 0.51:SEZ C 0.55:SEZ C 0.55:SEZ C 0.55:SEZ C 0.60:SEZ C 0.00:SEZ C 0.00
SEZ O -0.51:SEZ O -0.55:SEZ O -0.55:SEZ O -0.55:SEZ O -0.55:SEZ O 0.00:SEZ O 0.00
#####################################################################################
# Monoanionic Phosphoserine 1 -1.00
#
# |
# HN-N
# | HB1 O1-HO1
# | | |
# HA-CA--CB--OG--P--O2
# | | |
# | HB2 O3
# O=C
# |
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
PS1 N -0.47:PS1 N -0.35:PS1 N -0.40:PS1 N -0.35:PS1 N -0.40:SEP N 0.00:PS1 N 0.00
PS1 HN 0.31:PS1 H 0.25:PS1 H 0.40:PS1 H 0.25:PS1 HN 0.25: :PS1 H 0.00
PS1 CA 0.07:PS1 CA 0.10:PS1 CA 0.00:PS1 CA 0.10:PS1 CA 0.05:SEP CA 0.00:PS1 CA 0.00
PS1 HA 0.09: : : :PS1 HA 0.05: :PS1 HA 0.00
PS1 CB -0.18:PS1 CB 0.00:PS1 CB 0.00:PS1 CB 0.00:PS1 CB -0.10:SEP CB 0.00:PS1 CB 0.00
PS1 HB1 0.09: : : :PS1 HB1 0.05: :PS1 HB1 0.00
PS1 HB2 0.09: : : :PS1 HB2 0.05: :PS1 HB2 0.00
PS1 OG -0.62:PS1 OG -0.62:PS1 OG -0.62:PS1 OG -0.62:PS1 OG -0.62:SEP OG 0.00:PS1 OG 0.00
PS1 P 1.50:PS1 P 1.50:PS1 P 1.50:PS1 P 1.50:PS1 P 1.50:SEP P 0.00:PS1 P 0.00
PS1 O1 -0.68:PS1 O1 -0.68:PS1 O1 -0.68:PS1 O1 -0.68:PS1 O1 -0.68:SEP O1 0.00:PS1 O1 0.00
PS1 HO1 0.34:PS1 HO1 0.34:PS1 HO1 0.34:PS1 HO1 0.34:PS1 HO1 0.34: :PS1 HO1 0.00
PS1 O2 -0.82:PS1 O2 -0.82:PS1 O2 -0.82:PS1 O2 -0.82:PS1 O2 -0.82:SEP O2 0.00:PS1 O2 0.00
PS1 O3 -0.82:PS1 O3 -0.82:PS1 O3 -0.82:PS1 O3 -0.82:PS1 O3 -0.82:SEP O3 0.00:PS1 O3 0.00
PS1 C 0.51:PS1 C 0.55:PS1 C 0.55:PS1 C 0.55:PS1 C 0.60:SEP C 0.00:PS1 C 0.00
PS1 O -0.51:PS1 O -0.55:PS1 O -0.55:PS1 O -0.55:PS1 O -0.55:SEP O 0.00:PS1 O 0.00
#####################################################################################
# Monoanionic Phosphoserine 2 -1.00
#
# |
# HN-N
# | HB1 O1
# | | |
# HA-CA--CB--OG--P--O2-HO2
# | | |
# | HB2 O3
# O=C
# |
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
PS2 N -0.47:PS2 N -0.35:PS2 N -0.40:PS2 N -0.35:PS2 N -0.40:SEP N 0.00:PS2 N 0.00
PS2 HN 0.31:PS2 H 0.25:PS2 H 0.40:PS2 H 0.25:PS2 HN 0.25: :PS2 H 0.00
PS2 CA 0.07:PS2 CA 0.10:PS2 CA 0.00:PS2 CA 0.10:PS2 CA 0.05:SEP CA 0.00:PS2 CA 0.00
PS2 HA 0.09: : : :PS2 HA 0.05: :PS2 HA 0.00
PS2 CB -0.18:PS2 CB 0.00:PS2 CB 0.00:PS2 CB 0.00:PS2 CB -0.10:SEP CB 0.00:PS2 CB 0.00
PS2 HB1 0.09: : : :PS2 HB1 0.05: :PS2 HB1 0.00
PS2 HB2 0.09: : : :PS2 HB2 0.05: :PS2 HB2 0.00
PS2 OG -0.62:PS2 OG -0.62:PS2 OG -0.62:PS2 OG -0.62:PS2 OG -0.62:SEP OG 0.00:PS2 OG 0.00
PS2 P 1.50:PS2 P 1.50:PS2 P 1.50:PS2 P 1.50:PS2 P 1.50:SEP P 0.00:PS2 P 0.00
PS2 O1 -0.82:PS2 O1 -0.82:PS2 O1 -0.82:PS2 O1 -0.82:PS2 O1 -0.82:SEP O1 0.00:PS2 O1 0.00
PS2 HO2 0.34:PS2 HO2 0.34:PS2 HO2 0.34:PS2 HO2 0.34:PS2 HO2 0.34: :PS2 HO2 0.00
PS2 O2 -0.68:PS2 O2 -0.68:PS2 O2 -0.68:PS2 O2 -0.68:PS2 O2 -0.68:SEP O2 0.00:PS2 O2 0.00
PS2 O3 -0.82:PS2 O3 -0.82:PS2 O3 -0.82:PS2 O3 -0.82:PS2 O3 -0.82:SEP O3 0.00:PS2 O3 0.00
PS2 C 0.51:PS2 C 0.55:PS2 C 0.55:PS2 C 0.55:PS2 C 0.60:SEP C 0.00:PS2 C 0.00
PS2 O -0.51:PS2 O -0.55:PS2 O -0.55:PS2 O -0.55:PS2 O -0.55:SEP O 0.00:PS2 O 0.00
#####################################################################################
# Monoanionic Phosphoserine 3 -1.00
#
# |
# HN-N
# | HB1 O1
# | | |
# HA-CA--CB--OG--P--O2
# | | |
# | HB2 O3-HO3
# O=C
# |
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
PS3 N -0.47:PS3 N -0.35:PS3 N -0.40:PS3 N -0.35:PS3 N -0.40:SEP N 0.00:PS3 N 0.00
PS3 HN 0.31:PS3 H 0.25:PS3 H 0.40:PS3 H 0.25:PS3 HN 0.25: :PS3 H 0.00
PS3 CA 0.07:PS3 CA 0.10:PS3 CA 0.00:PS3 CA 0.10:PS3 CA 0.05:SEP CA 0.00:PS3 CA 0.00
PS3 HA 0.09: : : :PS3 HA 0.05: :PS3 HA 0.00
PS3 CB -0.18:PS3 CB 0.00:PS3 CB 0.00:PS3 CB 0.00:PS3 CB -0.10:SEP CB 0.00:PS3 CB 0.00
PS3 HB1 0.09: : : :PS3 HB1 0.05: :PS3 HB1 0.00
PS3 HB2 0.09: : : :PS3 HB2 0.05: :PS3 HB2 0.00
PS3 OG -0.62:PS3 OG -0.62:PS3 OG -0.62:PS3 OG -0.62:PS3 OG -0.62:SEP OG 0.00:PS3 OG 0.00
PS3 P 1.50:PS3 P 1.50:PS3 P 1.50:PS3 P 1.50:PS3 P 1.50:SEP P 0.00:PS3 P 0.00
PS3 O1 -0.82:PS3 O1 -0.82:PS3 O1 -0.82:PS3 O1 -0.82:PS3 O1 -0.82:SEP O1 0.00:PS3 O1 0.00
PS3 HO3 0.34:PS3 HO3 0.34:PS3 HO3 0.34:PS3 HO3 0.34:PS3 HO3 0.34: :PS3 HO3 0.00
PS3 O2 -0.82:PS3 O2 -0.82:PS3 O2 -0.82:PS3 O2 -0.82:PS3 O2 -0.82:SEP O2 0.00:PS3 O2 0.00
PS3 O3 -0.68:PS3 O3 -0.68:PS3 O3 -0.68:PS3 O3 -0.68:PS3 O3 -0.68:SEP O3 0.00:PS3 O3 0.00
PS3 C 0.51:PS3 C 0.55:PS3 C 0.55:PS3 C 0.55:PS3 C 0.60:SEP C 0.00:PS3 C 0.00
PS3 O -0.51:PS3 O -0.55:PS3 O -0.55:PS3 O -0.55:PS3 O -0.55:SEP O 0.00:PS3 O 0.00
#####################################################################################
# Dianionic Phosphothreonine -2.00
#
# | HG21 HG22
# HN-N | /
# | CG2-HG23 O1
# | | |
# HA-CA--CB--OG1--P--O2
# | | |
# | HB O3
# O=C
# |
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
THP N -0.47:THP N -0.35:THP N -0.40:THP N -0.35:THP N -0.40:THP N 0.00:THP N 0.00
THP HN 0.31:THP H 0.25:THP H 0.40:THP H 0.25:THP HN 0.25: :THP H 0.00
THP CA 0.07:THP CA 0.10:THP CA 0.00:THP CA 0.10:THP CA 0.05:THP CA 0.00:THP CA 0.00
THP HA 0.09: : : :THP HA 0.05: :THP HA 0.00
THP CB -0.09:THP CB 0.00:THP CB 0.00:THP CB 0.00:THP CB -0.05:THP CB 0.00:THP CB 0.00
THP HB 0.09: : : :THP HB 0.05: :THP HB 0.00
THP OG1 -0.40:THP OG1 -0.40:THP OG1 -0.40:THP OG1 -0.40:THP OG1 -0.40:THP OG1 0.00:THP OG1 0.00
THP P 1.10:THP P 1.10:THP P 1.10:THP P 1.10:THP P 1.10:THP P 0.00:THP P 0.00
THP O1 -0.90:THP O1 -0.90:THP O1 -0.90:THP O1 -0.90:THP O1 -0.90:THP O1 0.00:THP O1 0.00
THP O2 -0.90:THP O2 -0.90:THP O2 -0.90:THP O2 -0.90:THP O2 -0.90:THP O2 0.00:THP O2 0.00
THP O3 -0.90:THP O3 -0.90:THP O3 -0.90:THP O3 -0.90:THP O3 -0.90:THP O3 0.00:THP O3 0.00
THP CG2 -0.27:THP CG2 0.00:THP CG2 0.00:THP CG2 0.00:THP CG2 -0.15:THP CG2 0.00:THP CG2 0.00
THP HG21 0.09: : : :THP HG21 0.05: :THP HG21 0.00
THP HG22 0.09: : : :THP HG22 0.05: :THP HG22 0.00
THP HG23 0.09: : : :THP HG23 0.05: :THP HG23 0.00
THP C 0.51:THP C 0.55:THP C 0.55:THP C 0.55:THP C 0.60:THP C 0.00:THP C 0.00
THP O -0.51:THP O -0.55:THP O -0.55:THP O -0.55:THP O -0.55:THP O 0.00:THP O 0.00
#####################################################################################
# Monoanionic Phosphothreonine 1 -1.00
#
# | HG21 HG22
# HN-N | /
# | CG1-HG23 O1-HO1
# | | |
# HA-CA--CB--OG1--P--O2
# | | |
# | HB O3
# O=C
# |
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
PT1 N -0.47:PT1 N -0.35:PT1 N -0.40:PT1 N -0.35:PT1 N -0.40:THP N 0.00:PT1 N 0.00
PT1 HN 0.31:PT1 H 0.25:PT1 H 0.40:PT1 H 0.25:PT1 HN 0.25: :PT1 H 0.00
PT1 CA 0.07:PT1 CA 0.10:PT1 CA 0.00:PT1 CA 0.10:PT1 CA 0.05:THP CA 0.00:PT1 CA 0.00
PT1 HA 0.09: : : :PT1 HA 0.05: :PT1 HA 0.00
PT1 CB 0.01:PT1 CB 0.00:PT1 CB 0.00:PT1 CB 0.00:PT1 CB 0.05:THP CB 0.00:PT1 CB 0.00
PT1 HB 0.09: : : :PT1 HB 0.05: :PT1 HB 0.00
PT1 OG1 -0.62:PT1 OG1 -0.62:PT1 OG1 -0.62:PT1 OG1 -0.62:PT1 OG1 -0.62:THP OG1 0.00:PT1 OG1 0.00
PT1 P 1.50:PT1 P 1.50:PT1 P 1.50:PT1 P 1.50:PT1 P 1.50:THP P 0.00:PT1 P 0.00
PT1 O1 -0.68:PT1 O1 -0.68:PT1 O1 -0.68:PT1 O1 -0.68:PT1 O1 -0.68:THP O1 0.00:PT1 O1 0.00
PT1 HO1 0.34:PT1 HO1 0.34:PT1 HO1 0.34:PT1 HO1 0.34:PT1 HO1 0.34: :PT1 HO1 0.00
PT1 O2 -0.82:PT1 O2 -0.82:PT1 O2 -0.82:PT1 O2 -0.82:PT1 O2 -0.82:THP O2 0.00:PT1 O2 0.00
PT1 O3 -0.82:PT1 O3 -0.82:PT1 O3 -0.82:PT1 O3 -0.82:PT1 O3 -0.82:THP O3 0.00:PT1 O3 0.00
PT1 CG2 -0.27:PT1 CG2 0.00:PT1 CG2 0.00:PT1 CG2 0.00:PT1 CG2 -0.15:THP CG2 0.00:PT1 CG2 0.00
PT1 HG21 0.09: : : :PT1 HG21 0.05: :PT1 HG21 0.00
PT1 HG22 0.09: : : :PT1 HG22 0.05: :PT1 HG22 0.00
PT1 HG23 0.09: : : :PT1 HG23 0.05: :PT1 HG23 0.00
PT1 C 0.51:PT1 C 0.55:PT1 C 0.55:PT1 C 0.55:PT1 C 0.60:THP C 0.00:PT1 C 0.00
PT1 O -0.51:PT1 O -0.55:PT1 O -0.55:PT1 O -0.55:PT1 O -0.55:THP O 0.00:PT1 O 0.00
#####################################################################################
# Monoanionic Phosphothreonine 2 -1.00
#
# | HG21 HG22
# HN-N | /
# | CG1-HG23 O1
# | | |
# HA-CA--CB--OG1--P--O2-HO2
# | | |
# | HB2 O3
# O=C
# |
#
# CHARMM22 : CHARMM19 : PARSE : PARMESAN : CHARMm : PDB : REDUCE
PT2 N -0.47:PT2 N -0.35:PT2 N -0.40:PT2 N -0.35:PT2 N -0.40:THP N 0.00:PT2 N 0.00
PT2 HN 0.31:PT2 H 0.25:PT2 H 0.40:PT2 H 0.25:PT2 HN 0.25: :PT2 H 0.00
PT2 CA 0.07:PT2 CA 0.10:PT2 CA 0.00:PT2 CA 0.10:PT2 CA 0.05:THP CA 0.00:PT2 CA 0.00
PT2 HA 0.09: : : :PT2 HA 0.05: :PT2 HA 0.00
PT2 CB 0.01:PT2 CB 0.00:PT2 CB 0.00:PT2 CB 0.00:PT2 CB 0.05:THP CB 0.00:PT2 CB 0.00
PT2 HB 0.09: : : :PT2 HB 0.05: :PT2 HB 0.00
PT2 OG1 -0.62:PT2 OG1 -0.62:PT2 OG1 -0.62:PT2 OG1 -0.62:PT2 OG1 -0.62:THP OG1 0.00:PT2 OG1 0.00
PT2 P 1.50:PT2 P 1.50:PT2 P 1.50:PT2 P 1.50:PT2 P 1.50:THP P 0.00:PT2 P 0.00
PT2 O1 -0.82:PT2 O1 -0.82:PT2 O1 -0.82:PT2 O1 -0.82:PT2 O1 -0.82:THP O1 0.00:PT2 O1 0.00
PT2 HO2 0.34:PT2 HO2 0.34:PT2 HO2 0.34:PT2 HO2 0.34:PT2 HO2 0.34: :PT2 HO2 0.00
PT2 O2 -0.68:PT2 O2 -0.68:PT2 O2 -0.68:PT2 O2 -0.68:PT2 O2 -0.68:THP O2 0.00:PT2 O2 0.00
PT2 O3 -0.82:PT2 O3 -0.82:PT2 O3 -0.82:PT2 O3 -0.82:PT2 O3 -0.82:THP O3 0.00:PT2 O3 0.00
PT2 CG2 -0.27:PT2 CG2 0.00:PT2 CG2 0.00:PT2 CG2 0.00:PT2 CG2 -0.15:THP CG2 0.00:PT2 CG2 0.00
PT2 HG21 0.09: : : :PT2 HG21 0.05: :PT2 HG21 0.00
PT2 HG22 0.09: : : :PT2 HG22 0.05: :PT2 HG22 0.00
PT2 HG23 0.09: : : :PT2 HG23 0.05: :PT2 HG23 0.00
PT2 C 0.51:PT2 C 0.55:PT2 C 0.55:PT2 C 0.55:PT2 C 0.60:THP C 0.00:PT2 C 0.00
PT2 O -0.51:PT2 O -0.55:PT2 O -0.55:PT2 O -0.55:PT2 O -0.55:THP O 0.00:PT2 O 0.00
#####################################################################################
# Monoanionic Phosphothreonine 3 -1.00
#
# | HG21 HG22
# HN-N | /
# | CG1-HG23 O1
# | | |
# HA-CA--CB--OG1--P--O2
# | | |
# | HB O3-HO3