$ Aqua Version 3.2 DATA: Pseudo atom definitions AQUA format
$ FILE: PseudoLIB CREATED: Wed Jan  3 15:45:52 CST 2001
$ REMARK: 
$ REMARK: Authors: Doreleijers JF and Rullmann JAC
$ REMARK: 
$ REMARK: AQUA names based on:
$ REMARK: Markley JL, Bax A, Arata Y, Hilbers CW, Kaptein R, Sykes BD,
$ REMARK: Wright PE & Wthrich K.
$ REMARK: Recommendations for the presentation of NMR structures of proteins
$ REMARK: and nucleic acids. (1998) Pure & Appl. Chem. 70, 117-142.
$ REMARK: 
$ REMARK: Note: - QR of rings holds 5 protons unlike Wuethrichs paper
$ REMARK:       - the LYS QZ (but is NH3 group) is weird 
$ REMARK: 	- The pseudoatom type is set according to the following table:
$ REMARK: 
$ REMARK: 	   The number between brackets is the number of atoms within.
$ REMARK: 		0 undefined  (*)
$ REMARK: 		1 CH2 or NH2 (2) 	        2 methyl or NH3 (3)
$ REMARK: 		3 double CH2/NH2 (4)		4 double methyl (6)
$ REMARK: 		5 Aromat with 2 H (2) 		6 Aromat with 4 H (4)
$ REMARK: 		7 Aromat with 5 H (5)
$ REMARK: 
$ REMARK: In this file all types of pseudo's can be used.
$ REMARK: Changes:
$ REMARK: unknow     Introduced the nucleic acid stereo atom definitions.
$ REMARK:
$ REMARK: 2000-03-09 Added ARG QZ (ARG+ QZ was already there)
$ REMARK: 2001-07-10 Removed type 6 instance but not type itself as to confer to
$ REMARK: -          IUPAC recommendation and include all ring protons for QR
$ REMARK: 2001-07-11 Introduced type 3 again because they are IUPAC recommended
$ REMARK:
$ PSEUDO_COUNT: 82
$ BEGIN_DATA:
def ALA   * MB    2 HB1   HB2   HB3   
def ARG   * QB    1 HB2   HB3   
def ARG   * QG    1 HG2   HG3   
def ARG   * QD    1 HD2   HD3   
def ARG   * QH1   1 HH11  HH12  
def ARG   * QH2   1 HH21  HH22  
def ARG   * QH    3 HH11  HH12  HH21  HH22  
def ARG+  * QB    1 HB2   HB3   
def ARG+  * QG    1 HG2   HG3   
def ARG+  * QD    1 HD2   HD3   
def ARG+  * QH1   1 HH11  HH12  
def ARG+  * QH2   1 HH21  HH22  
def ARG+  * QH    3 HH11  HH12  HH21  HH22  
def ASN   * QB    1 HB2   HB3   
def ASN   * QD    1 HD21  HD22  
def ASP   * QB    1 HB2   HB3   
def ASP-  * QB    1 HB2   HB3   
def CYS   * QB    1 HB2   HB3
def GLN   * QB    1 HB2   HB3   
def GLN   * QE    1 HE21  HE22  
def GLN   * QG    1 HG2   HG3   
def GLU   * QB    1 HB2   HB3   
def GLU   * QG    1 HG2   HG3   
def GLU-  * QB    1 HB2   HB3   
def GLU-  * QG    1 HG2   HG3   
def GLY   * QA    1 HA2   HA3   
def HIS   * QB    1 HB2   HB3   
def HIS+  * QB    1 HB2   HB3   
def ILE   * MD    2 HD11  HD12  HD13  
def ILE   * QG    1 HG12  HG13  
def ILE   * MG    2 HG21  HG22  HG23  
def LEU   * QB    1 HB2   HB3   
def LEU   * MD1   2 HD11  HD12  HD13  
def LEU   * MD2   2 HD21  HD22  HD23  
def LEU   * QD    4 HD11  HD12  HD13  HD21  HD22  HD23  
def LYS   * QB    1 HB2   HB3   
def LYS   * QG    1 HG2   HG3   
def LYS   * QD    1 HD2   HD3   
def LYS   * QE    1 HE2   HE3   
def LYS   * QZ    2 HZ1   HZ2   HZ3  
def LYS+  * QB    1 HB2   HB3   
def LYS+  * QG    1 HG2   HG3   
def LYS+  * QD    1 HD2   HD3   
def LYS+  * QE    1 HE2   HE3   
def LYS+  * QZ    2 HZ1   HZ2   HZ3  
def MET   * QB    1 HB2   HB3   
def MET   * QG    1 HG2   HG3   
def MET   * ME    2 HE1   HE2   HE3   
def PHE   * QB    1 HB2   HB3   
def PHE   * QD    5 HD1   HD2   
def PHE   * QE    5 HE1   HE2   
def PHE   * QR    7 HD1   HD2   HE1   HE2    HZ
def PRO   * QB    1 HB2   HB3   
def PRO   * QG    1 HG2   HG3   
def PRO   * QD    1 HD2   HD3   
def SER   * QB    1 HB2   HB3   
def THR   * MG    2 HG21  HG22  HG23  
def TRP   * QB    1 HB2   HB3   
def TYR   * QB    1 HB2   HB3   
def TYR   * QD    5 HD1   HD2   
def TYR   * QE    5 HE1   HE2   
def TYR   * QR    7 HD1   HD2   HE1   HE2    HZ
def VAL   * MG1   2 HG11  HG12  HG13  
def VAL   * MG2   2 HG21  HG22  HG23  
def VAL   * QG    4 HG11  HG12  HG13  HG21  HG22  HG23  
def   A   * Q5'   1 H5'   H5''
def   A   * Q6    1 H61   H62
def   C   * Q5'   1 H5'   H5''
def   C   * Q4    1 H41   H42
def   G   * Q5'   1 H5'   H5''
def   G   * Q2    1 H21   H22
def   T   * Q5'   1 H5'   H5''
def   T   * M7    2 H71   H72   H73
def   U   * Q5'   1 H5'   H5''
def   A   * Q2'   1 H2'   H2''
def   C   * Q2'   1 H2'   H2''
def   G   * Q2'   1 H2'   H2''
def   T   * Q2'   1 H2'   H2''
def   U   * Q2'   1 H2'   H2''
def   DUR * Q2'   1 H2'   H2''
def   DUR * Q5'   1 H5'   H5''
