File: pseudoAtoms.map

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## This table is taken from the BMRB (Biological Magnetic Resonance Data Bank).
## We introduced the symbol '$' to denote empty entries.
## Also, we added two colums 'NMRSTAR' and 'PDB' to account for matching NMRStar file 
## atoms to PDB naming conventions.
##
## The original file starts here:
#
#  Amino Acid Pseudoatom Nomenclature
#  Correlation of hydrogen pseudoatom naming systems.
#  (The original table was prepared by Jane Caldwell)
#  
#  BMRB = BioMagResBank, derived from IUPAC recommendations
#  UCSF = Mardigras and Corma, based on 1993 manual (still current, summer 1995)
#  XPLOR= X-PLOR 3.1f
#  
#  
 AA  AA   BMRB UCSF XPLOR               NMRSTAR   PDB
#--- ---  ---- ---- -----               -------   ----

A    Ala  MB   MB   HB*,HB#,HB%,HB+				HB				1HB,2HB,3HB

R    Arg  QB   QB   HB*,HB#,HB%,HB+				HB				1HB,2HB
R    Arg  QG   QG   HG*,HG#,HG%,HG+				HG				1HG,2HG
R    Arg  QD   QD   HD*,HD#,HD%,HD+				HD				1HD,2HD
R    Arg  QH1  QH1  HH1*,HH1#,HH1%,HH1+		HH1				1HH1,2HH1
R    Arg  QH2  QH2  HH2*,HH2#,HH2%,HH2+		HH2				1HH2,2HH2
R    Arg  QH   $    HH*,HH#								HH 				1HH1,1HH2,2HH1,2HH2

D    Asp  QB   QB   HB*,HB#,HB%,HB+				HB				1HB,2HB

N    Asn  QB   QB   HB*,HB#,HB%,HB+				HB				1HB,2HB
N    Asn  QD   QD   HD2*,HD2#,HD2%,HD2+,HD*,HD#	HD2	1HD2,2HD2

C    Cys  QB   QB   HB*,HB#,HB%,HB+				HB				1HB,2HB

E    Glu  QB   QB   HB*,HB#,HB%,HB+				HB				1HB,2HB
E    Glu  QG   QG   HG*,HG#,HG%,HG+				HG				1HG,2HG

Q    Gln  QB   QB   HB*,HB#,HB%,HB+				HB				1HB,2HB
Q    Gln  QG   QG   HG*,HG#,HG%,HG+				HG				1HG,2HG
Q    Gln  QE   QE   HE2*,HE2#,HE2%,HE2+,HE*,HE#	HE2	1HE2,2HE2

G    Gly  QA   QA   HA*,HA#,HA%,HA+				HA				1HA,2HA

H    His  QB   QB   HB*,HB#,HB%,HB+				HB				1HB,2HB

I    Ile  MG   MG2  HG2*,HG2#,HG2%,HG2+		HG2				1HG2,2HG2,3HG2
I    Ile  MD   MD1  HD1*,HD1#,HD1%,HD1+,HD*,HD#		HD1	1HD1,2HD1,3HD1
I    Ile  QG   QG   HG1*,HG1#,HG1%,HG1+		HG1				1HG1,2HG1

L    Leu  MD1  MD1  HD1*,HD1#,HD1%,HD1+		HD1				1HD1,2HD1,3HD1
L    Leu  MD2  MD2  HD2*,HD2#,HD2%,HD2+		HD2				1HD2,2HD2,3HD2
L    Leu  QB   QB   HB*,HB#,HB%,HB+				HB				1HB,2HB
L    Leu  QD   $    HD*,HD#								HD				1HD1,2HD1,3HD1,1HD2,2HD2,3HD2

K    Lys  QB   QB   HB*,HB#,HB%,HB+				HB				1HB,2HB
K    Lys  QG   QG   HG*,HG#,HG%,HG+				HG				1HG,2HG
K    Lys  QD   QD   HD*,HD#,HD%,HD+				HD				1HD,2HD
K    Lys  QE   QE   HE*,HE#,HE%,HE+				HE				1HE,2HE
K    Lys  QZ   QZ   HZ*,HZ#,HZ%,HZ+				HZ				1HZ,2HZ,3HZ

M    Met  QB   QB   HB*,HB#,HB%,HB+				HB				1HB,2HB
M    Met  QG   QG   HG*,HG#,HG%,HG+				HG				1HG,2HG
M    Met  ME   ME   HE*,HE#,HE%,HE+				HE				1HE,2HE,3HE

F    Phe  QB   QB   HB*,HB#,HB%,HB+				HB				1HB,2HB
F    Phe  QD   RD   HD*,HD#,HD%,HD+				HD				HD1,HD2
F    Phe  QE   RE   HE*,HE#,HE%,HE+				HE				HE1,HE2
F    Phe  QR	 $		$											$					$   

P    Pro  QB   QB   HB*,HB#,HB%,HB+				HB				1HB,2HB
P    Pro  QG   QG   HG*,HG#,HG%,HG+				HG				1HG,2HG
P    Pro  QD   QD   HD*,HD#,HD%,HD+				HD				1HD,2HD

S    Ser  QB   QB   HB*,HB#,HB%,HB+				HB				1HB,2HB

T    Thr  MG   MG2  HG2*,HG2#,HG2%,HG2+,HG*,HG#	HG2	1HG2,2HG2,3HG2

W    Trp  QB   QB   HB*,HB#,HB%,HB+				HB				1HB,2HB

Y    Tyr  QB   QB   HB*,HB#,HB%,HB+				HB				1HB,2HB
Y    Tyr  QD   RD   HD*,HD#,HD%,HD+				HD				HD1,HD2
Y    Tyr  QE   RE   HE*,HE#,HE%,HE+				HE				HE1,HE2
Y    Tyr  QR   $		$											$					$     

V    Val  MG1  MG1  HG1*,HG1#,HG1%,HG1+		HG1				1HG1,2HG1,3HG1
V    Val  MG2  MG2  HG2*,HG2#,HG2%,HG2+		HG2				1HG2,2HG2,3HG2
V    Val  QG   $    HG*,HG#								HG				1HG1,2HG1,3HG1,1HG2,2HG2,3HG2