LIPIDS.lib

;
;       g_raft 1.0   A proud util :3 made in the MolSim group, Ucalgary
;
;       Lipid Parameters for g_raft and the MARTINI forcefield
;       if you need definitions for any other forcefield you
;       can move this file to a safe directory and substitute
;       according to your specifications.
;       The file is written with the gromacs format for mdp files
;       LABEL = values ; comments
;       as in all mdp's lines have to be cited once and need not be
;       in a particular order. The label is decomposed as you can
;       intuitively see, into LIPIDNAME_LipVariable where we have
;       Ltop:   bead(s) used to define hydrophylic surface (top)
;       Ldown:  bead(s) used to define hydrophobic surface (down)
;               i.e. midplane on bilayers, hydrophobic surface on
;               monolayers.
;       Vnum:   Any number of beads used to proyect a surface for
;               voronoi derived properties. You may select beginning
;               of lipid tails (counting from first one next to
;               hydrophilic beads) and intermediate beads. You may even
;               include only one bead say from a center of mass (change
;               this file accordingly to reflect your new numbering)
;       P2trCh: This LipidVariable is used to define a treshold from
;               which a lipid chain changes state (binary representation
;               for now). Say, disordered is -0.3 and ordered is 0.3
;               then your treshold may be 0.1 (need phase diagram of
;               your lipid to define this).
;               The number of elements in Pztrsh defines the numnber of
;               lipid chains.
;       tk_num: t1_num, t2_num, etc (k=number of tails) is a row of
;               atom numbers for each lipid tails.
;       tk_P2exc: The exclusion vector, of size num-2 defines those
;               angles not included in the calculation of average order
;               parameters for the entire chain. All order parameters
;               are reported when required regardless of the values of
;               PZexc. The values are used for change of phase
;               properties.
;       use ";" to preceed comments. Variables with names not used are
;               ignored. The program only parses what it needs.
;
;       UNUSED FOR NOW
;       Qnum:   Points used for the lateral order parameter, i.e. PHI_6,
;               I put them at the end of the file, but would be nice to
;               place them under Vnum
;       P2trLip: Treshold value for lipid (as opposed to P2trCh)
;       P6num: Defines beads for psi6 calcs (may us Vnum for now)
; ====================================================
;Lipid1 [ POPX ] 12
;  1   2   3   4   5   6   7   8   9  10   11  12
; NC3 PO4 GL1 GL2 C1A C2A D3A C4A C1B C2B C3B C4B
POPX_Ltop = 2 ; PO4
POPX_Vnum = 5 9 ; C1A C1B
POPX_Qnum = 5 9
POPX_Ldown = 8 12 ; C4A C4B
POPX_P2trLip = 0.4
POPX_P2trCh = 0.2 0.2
POPX-t1_num = 5 6 7 8 ; C1A C2A D3A C4A
POPX-t1_P2exc = 0 0
POPX-t2_num = 9 10 11 12 ; C1B C2B C3B C4B
POPX-t2_P2exc = 0 0

;Lipid2 [ DOPC ] 12
; NC3 PO4 GL1 GL2 C1A C2A D3A C4A C1B C2B C3B C4B
DOPC_Ltop = 2 ; PO4
DOPC_Vnum = 5 9
DOPC_Ldown = 8 12
DOPC_P2trLip = 0.4
DOPC_P2trCh = 0.2 0.2
DOPC-t1_num = 5 6 7 8
DOPC-t1_P2exc = 0 0
DOPC-t2_num = 9 10 11 12
DOPC-t2_P2exc = 0 0

;Lipid3 [ PIPX ] 12
; NC3 PO4 GL1 GL2 C1A D2A D3A C4A C1B C2B C3B C4B
PIPX_Ltop = 2 ; PO4
PIPX_Vnum = 5 9
PIPX_Ldown = 8 12
PIPX_P2trCh = 0.2 0.2
PIPX-t1_num = 5 6 7 8
PIPX-t1_P2exc = 0 0
PIPX-t2_num = 9 10 11 12
PIPX-t2_P2exc = 0 0

;Lipid4 [ PEPC ] 13
; NC3 PO4 GL1 GL2 C1A D2A D3A C4A C5A C1B C2B C3B C4B
PEPC_Ltop = 2 ; PO4
PEPC_Vnum = 5 10
PEPC_Ldown = 9 13
PEPC_P2trCh = 0.2 0.2
PEPC-t1_num = 5 6 7 8 9
PEPC-t1_P2exc = 0 0 0
PEPC-t2_num = 10 11 12 13
PEPC-t2_P2exc = 0 0

;Lipid5 [ PAPC ] 13
PAPC_Ltop = 2 ; PO4
PAPC_Ldown = 9 13
PAPC_Vnum = 5 10
PAPC_P2trCh = 0.2 0.2
PAPC-t1_num = 5 6 7 8 9
PAPC-t1_P2exc = 0 0 0
PAPC-t2_num = 10 11 12 13
PAPC-t2_P2exc = 0 0

;Lipid6 [ DAPC ] 14
DAPC_Ltop = 2 ; PO4
DAPC_Ldown = 9 14
DAPC_Vnum = 5 10
DAPC_P2trCh = 0.2 0.2
DAPC-t1_num   = 5  6  7  8  9
DAPC-t1_P2exc = 1 1 1
DAPC-t2_num   = 10 11 12 13 14
DAPC-t2_P2exc = 1 1 1

;Lipid7 [ PUPC ] 14
PUPC_Ltop = 2 ; PO4
PUPC_Ldown = 9 14
PUPC_Vnum = 5 11
PUPC_P2trCh = 0.2 0.2
PUPC-t1_num = 5 6 7 8 9
PUPC-t1_P2exc = 1 1 1
PUPC-t2_num = 10 11 12 13 14
PUPC-t2_P2exc = 0 0 0

;Lipid8 [ POPE ] 12
POPE_Ltop = 2 ; PO4
POPE_Ldown = 8 12
POPE_Vnum = 5 9
POPE_P2trCh = 0.2 0.2
POPE-t1_num = 5 6 7 8
POPE-t1_P2exc = 0 0
POPE-t2_num = 9 10 11 12
POPE-t2_P2exc = 0 0

;Lipid9 [ DOPE ] 12
DOPE_Ltop = 2 ; PO4
DOPE_Ldown = 8 12
DOPE_Vnum = 5 9
DOPE_P2trCh = 0.2 0.2
DOPE-t1_num = 5 6 7 8
DOPE-t1_P2exc = 0 0
DOPE-t2_num = 9 10 11 12
DOPE-t2_P2exc = 0 0

;Lipid10 [ PIPE ] 12
PIPE_Ltop = 2 ; PO4
PIPE_Ldown = 8 12
PIPE_Vnum = 5 9
PIPE_P2trCh = 0.2 0.2
PIPE-t1_num = 5 6 7 8
PIPE-t1_P2exc = 0 0
PIPE-t2_num = 9 10 11 12
PIPE-t2_P2exc = 0 0

;[ PQPE ] 13
PQPE_Ltop = 2 ; PO4
PQPE_Ldown = 9 13
PQPE_Vnum = 5 10
PQPE_P2trCh = 0.2 0.2
PQPE-t1_num = 5 6 7 8 9
PQPE-t1_P2exc = 0 0 0
PQPE-t2_num = 10 11 12 13
PQPE-t2_P2exc = 0 0

; [ PAPE ] 13
PAPE_Ltop = 2 ; PO4
PAPE_Ldown = 9 13
PAPE_Vnum = 5 10
PAPE_P2trCh = 0.2 0.2
PAPE-t1_num = 5 6 7 8 9
PAPE-t1_P2exc = 0 0 0
PAPE-t2_num = 10 11 12 13
PAPE-t2_P2exc = 0 0

; [ DAPE ] 14
DAPE_Ltop = 2 ; PO4
DAPE_Ldown = 9 14
DAPE_Vnum = 5 10
DAPE_P2trCh = 0.2 0.2
DAPE-t1_num   = 5  6  7  8  9
DAPE-t1_P2exc = 1 1 1
DAPE-t2_num   = 10 11 12 13 14
DAPE-t2_P2exc = 1 1 1

;l14 [ PUPE ] 14
PUPE_Ltop = 2 ; PO4
PUPE_Ldown = 9 14
PUPE_Vnum = 5 10
PUPE_P2trCh = 0.2 0.2
PUPE-t1_num   = 5  6  7  8  9
PUPE-t1_P2exc = 1 1 1
PUPE-t2_num   = 10 11 12 13 14
PUPE-t2_P2exc = 1 1 1

;l15 [ DUPE ] 16
DUPE_Ltop = 2 ; PO4
DUPE_Ldown = 10 16
DUPE_Vnum = 5 11
DUPE_P2trCh = 0.2 0.2
DUPE-t1_num   = 5  6  7  8  9 10
DUPE-t1_P2exc = 1 1 1 1
DUPE-t2_num   = 11 12 13 14 15 16
DUPE-t2_P2exc = 1 1 1 1

;l16 [ DPSM ] 11
DPSM_Ltop = 2 ; PO4
DPSM_Ldown = 7 11
DPSM_Vnum = 5 8
DPSM_P2trCh = 0.2 0.2
DPSM-t1_num = 5 6 7
DPSM-t1_P2exc = 1
DPSM-t2_num   = 8 9 10 11
DPSM-t2_P2exc = 1 1

;l17 [ DBSM ] 13
DBSM_Ltop = 2  ; PO4
DBSM_Ldown = 8 13
DBSM_Vnum = 5 9
DBSM_P2trCh = 0.2 0.2
DBSM-t1_num = 5 6 7 8
DBSM-t1_P2exc = 1 1
DBSM-t2_num   = 9 10 11 12 13
DBSM-t2_P2exc = 1 1 1

;l18 [ DXSM ]  15
DXSM_Ltop = 2 ; PO4
DXSM_Ldown = 9 15
DXSM_Vnum = 5 10
DXSM_P2trCh = 0.2 0.2
DXSM-t1_num   = 6 7 8 9
DXSM-t1_P2exc = 1 1
DXSM-t2_num   = 11 12 13 14 15
DXSM-t2_P2exc = 1  1  1

;l19 [ POSM ] 16
POSM_Ltop = 2 ; PO4
POSM_Ldown = 7 11
POSM_Vnum = 5 8
POSM_P2trCh = 0.2 0.2
POSM-t1_num   = 5 6 7
POSM-t1_P2exc = 1
POSM-t2_num   = 8 9 10 11
POSM-t2_P2exc = 1  1

;l20 [ PGSM ] 12
PGSM_Ltop = 2 ; PO4
PGSM_Ldown = 7 12
PGSM_Vnum = 5 8
PGSM_P2trCh = 0.2 0.2
PGSM-t1_num = 5 6 7
PGSM-t1_P2exc = 0
PGSM-t2_num = 8 9 10 11 12
PGSM-t2_P2exc = 0 0 0

;l21 [ PNSM ] 13
PNSM_Ltop = 2 ; PO4
PNSM_Vnum = 5 8
PNSM_Ldown = 7 13
PNSM_P2trCh = 0.2 0.2
PNSM-t1_num = 5 6 7
PNSM-t1_P2exc = 0
PNSM-t2_num = 8 9 10 11 12 13
PNSM-t2_P2exc = 0 0 0 0

;l22 [ BNSM ] 14
BNSM_Ltop = 2 ; PO4
BNSM_Vnum = 5 9
BNSM_Ldown = 8 14
BNSM_P2trCh = 0.2 0.2
BNSM-t1_num = 6 7 8
BNSM-t1_P2exc = 0
BNSM-t2_num = 9 10 11 12 13 14
BNSM-t2_P2exc = 0 0 0 0

;l23 [ XNSM ] 15
XNSM_Ltop = 2 ; PO4
XNSM_Vnum = 5 10
XNSM_Ldown = 9 15
XNSM_P2trCh = 0.2 0.2
XNSM-t1_num = 5 6 7 8 9
XNSM-t1_P2exc = 0 0 0
XNSM-t2_num = 10 11 12 13 14 15
XNSM-t2_P2exc = 0 0 0 0

;l24 [ DPG1 ] 26
; GM1 GM2 GM3 GM4 GM5 GM6 GM7 GM8 GM9 GM10 GM11 GM12 GM13 GM14 GM15 GM16 GM17 AM1 AM2 T1A C2A C3A C1B C2B C3B C4B
DPG1_Ltop = 7 ; GM7
DPG1_Vnum = 18 19 20 23
DPG1_Ldown = 22 26
DPG1_P2trCh = 0.2 0.2
DPG1-t1_num = 20 21 22
DPG1-t1_P2exc = 0
DPG1-t2_num = 23 24 25 26
DPG1-t2_P2exc = 0 0

;l25 [ DXG1 ] 30
; GM1 GM2 GM3 GM4 GM5 GM6 GM7 GM8 GM9 GM10 GM11 GM12 GM13 GM14 GM15 GM16 GM17 AM1 AM2 T1A C2A C3A C4A C5A C1B C2B C3B C4B C5B C5B
DXG1_Ltop = 7
DXG1_Vnum = 18 19 20 21 25
DXG1_Ldown = 24 30
DXG1_P2trCh = 0.2 0.2
DXG1-t1_num = 21 22 23 24
DXG1-t1_P2exc = 0 0
DXG1-t2_num = 25 26 27 28 29 30
DXG1-t2_P2exc = 0 0 0 0

;  STRANGE RESIDUES
; one leg in, one in surface, use only one for Pz calcs. ONLY SECOND ONE should count may be
;l26 [ PNG1 ] 22
PNG1_Ltop = 8
PNG1_Vnum = 23 20 21 22
PNG1_Ldown = 27 28
PNG1_P2trCh 1.0 1.0
PNG1-t1_num = 20 21 22
PNG1-t1_P2exc = 0
PNG1-t2_num = 23 24 25 26 27 28
PNG1-t2_P2exc = 0 0 0 0

;l27 [ XNG1 ] 30
XNG1_Ltop = 8
XNG1_Vnum = 18 19 20 21 25
XNG1_Ldown = 24 30
XNG1_P2trCh = 0.2 0.2
XNG1-t1_num = 21 22 23 24
XNG1-t1_P2exc = 0 0
XNG1-t2_num = 25 26 27 28 29 30
XNG1-t2_P2exc = 0 0 0 0

;l20 [ DPG3 ]
; has two legs only one immerse
DPG3_Ltop = 8
DPG3_Vnum = 12 13 14 17
DPG3_Ldown = 20
DPG3_P2trCh = 1.0
DPG3-t1_num = 15 16 17 18 19 20
DPG3-t1_P2exc = 0 0 0 0

;l29 [ DXG3 ] 24
DXG3_Ltop = 6
DXG3_Vnum = 12 13 14 19
DXG3_Ldown = 18 24
DXG3_P2trCh 1.0 1.0
DXG3-t1_num = 15 16 17 18 19 20
DXG3-t1_P2exc = 0 0 0 0
DXG3-t2_num = 19 20 21 22 23 24
DXG3-t2_P2exc = 0 0 0 0

;l30 [ PNG3 ] 22
PNG3_Ltop = 6
PNG3_Vnum = 12 13 14 17
PNG3_Ldown = 22
PNG3_P2trCh 1.0
PNG3-t1_num = 17 18 19 20 21 22
PNG3-t1_P2exc = 0 0 0 0

;l31 [ XNG3 ] 22
XNG3_Ltop = 6
XNG3_Vnum = 12 13 14 17
XNG3_Ldown = 22
XNG3_P2trCh 1.0
XNG3-t1_num = 17 18 19 20 21 22
XNG3-t1_P2exc = 0 0 0 0

;l32 [ DPCE ] 9
DPCE_Ltop = 1 2
DPCE_Vnum = 1 2
DPCE_Ldown = 5 9
DPCE_P2trCh = 0.25 0.25
DPCE-t1_num = 3 4 5
DPCE-t1_P2exc = 1
DPCE-t2_num = 6 7 8 9
DPCE-t2_P2exc = 1 1

;l33 [ DXCE ] 13
; AM1 AM2 T1A C2A C3A C4A C5A C1B C2B C3B C4B C5B C6B
DXCE_Ltop = 1 2 ; AM1 AM2
DXCE_Vnum = 3 4 8 ; T1A C2A C1B
DXCE_Ldown = 7 13 ; C5A C6B
DXCE_P2trCh = 0.25 0.25
DXCE-t1_num = 4 5 6 7 ; C2A C3A C4A C5A
DXCE-t1_P2exc = 1 1
DXCE-t2_num = 8 9 10 11 12 13 ; C1B C2B C3B C4B C5B C6B
DXCE-t2_P2exc = 1 1 1 1

;l34 [ PNCE ] 11   WARNING SHOULD DEFINE TWO CHAINS!!
; AM1 AM2 T1A C2A C3A C1B C2B C3B D4B C5B C6B
PNCE_Ltop = 1 2 ; AM1 AM2
PNCE_Vnum = 3 4 6 ; T1A C2A C1B
PNCE_Ldown = 11 ; C6B
PNCE_P2trCh = 0.25
PNCE-t1_num = 6 7 8 9 10 11  ; C1B C2B C3B D4B C5B C6B
PNCE-t1_P2exc = 1 1 1 1

;l35 [ XNCE ] 13
; AM1 AM2 T1A C2A C3A C4A C5A C1B C2B C3B D4B C4B C6B
XNCE_Ltop = 1 2 ; AM1 AM2
XNCE_Vnum = 3 4 8 ; T1A C2A C1B
XNCE_Ldown = 7 13 ; C5A C6B
XNCE_P2trCh = 0.3 0.3
XNCE-t1_num = 4 5 6 7 ; C2A C3A C4A C5A
XNCE-t1_P2exc = 1 1
XNCE-t2_num = 8 9 10 11 12 13 14 ; C1B C2B C3B D4B C5B C6B
XNCE-t2_P2exc = 1 1 1 1 1

;l36 [ PPC ]  7
; NC3 PO4 GL1 (C1A C2A C3A C4A)
PPC_Ltop = 2
PPC_Vnum = 4
PPC_Ldown = 7
PPC_P2trCh = 0.2
PPC-t1_num = 4 5 6 7
PPC-t1_P2exc = 0 0

;l37 [ OPC ] 7
; NC3 PO4 GL1 C1A C2A D3A C4A
OPC_Ltop = 2
OPC_Vnum = 4
OPC_Ldown = 7
OPC_P2trCh = 0.2
OPC-t1_num = 4 5 6 7
OPC-t1_P2exc = 0 0

;l38 [ IPC ] 7
; NC3 PO4 GL1 C1A D2A D3A C4A
IPC_Ltop = 2
IPC_Vnum = 4
IPC_Ldown = 7
IPC_P2trCh = 0.2
IPC-t1_num = 4 5 6 7
IPC-t1_P2exc = 0 0

;l39 [ APC ] 8
; NC3 PO4 GL1 GL2 D1A D2A D3A D4A C5A
APC_Ltop = 2
APC_Vnum = 3
APC_Ldown = 8
APC_P2trCh = 0.2
APC-t1_num = 5 6 7 8
APC-t1_P2exc = 0 0

;l40 [ UPC ] 9
; NC3 PO4 GL1 D1A D2A D3A D4A D5A C6A
UPC_Ltop = 2
UPC_Vnum = 4
UPC_Ldown = 9
UPC_P2trCh = 0.2
UPC-t1_num = 4 5 6 7 8 9
UPC-t1_P2exc = 0 0 0 0

;l41 [ PODG ] 10
; GL1 GL2 C1A C2A D3A C4A C1B C2B C3B C4B
PODG_Ltop = 1 2
PODG_Vnum = 3 7
PODG_Ldown = 6 10
PODG_P2trCh = 0.2 0.2
PODG-t1_num = 3 4 5 6
PODG-t1_P2exc = 0 0
PODG-t2_num = 7 8 9 10
PODG-t2_P2exc = 0 0

;l42 [ PIDG ] 10
; GL1 GL2 C1A D2A D3A C4A C1B C2B C3B C4B
PIDG_Ltop = 1 2
PIDG_Vnum = 3 7
PIDG_Ldown = 6 10
PIDG_P2trCh = 0.2 0.2
PIDG-t1_num = 3 4 5 6
PIDG-t1_P2exc = 0 0
PIDG-t2_num = 7 8 9 10
PIDG-t2_P2exc = 0 0

;l43 [ PADG ] 11
; GL1 GL2 D1A D2A D3A D4A C5A C1B C2B C3B C4B
PADG_Ltop = 1 2
PADG_Vnum = 3 8
PADG_Ldown = 7 11
PADG_P2trCh = 0.2 0.2
PADG-t1_num = 3 4 5 6 7
PADG-t1_P2exc = 0 0 0
PADG-t2_num = 8 9 10 11
PADG-t2_P2exc = 0 0

;l44 [ PUDG ] 12
; GL1 GL2 D1A D2A D3A D4A D5A C6A C1B C2B C3B C4B
PUDG_Ltop = 1 2
PUDG_Vnum = 3 9
PUDG_Ldown = 7 12
PUDG_P2trCh = 0.2 0.2
PUDG-t1_num = 3 4 5 6 7 8
PUDG-t1_P2exc = 0 0 0 0
PUDG-t2_num = 9 10 11 12
PUDG-t2_P2exc = 0 0

;l45 [ CHOL ] 8
; ROH R1 R2 R3 R4 R5 C1 C2
CHOL_Ltop = 1
CHOL_Vnum = 2
CHOL_Ldown = 8
CHOL_P2trCh = 0.2
CHOL-t1_num = 2 3 7 8
CHOL-t1_P2exc = 0 0

;l46 [ POPC ] 12
; NC3 PO4 GL1 GL2 C1A C2A D3A C4A C1B C2B C3B C4B
POPC_Ltop = 2
POPC_Vnum = 5 9
POPC_Ldown = 8 12
POPC_P2trCh = 0.2 0.2
POPC-t1_num = 5 6 7 8
POPC-t1_P2exc = 0 0
POPC-t2_num = 9 10 11 12
POPC-t2_P2exc = 0 0

;l47 [ PIPC ] 12
; NC3 PO4 GL1 GL2 C1A D2A D3A C4A C1B C2B C3B C4B
PIPC_Ltop = 2
PIPC_Vnum = 5 9
PIPC_Ldown = 8 12
PIPC_P2trCh = 0.2 0.2
PIPC-t1_num = 5 6 7 8
PIPC-t1_P2exc = 0 0
PIPC-t2_num = 9 10 11 12
PIPC-t2_P2exc = 0 0

;l48 [ POPS ] 12
; CNO PO4 GL1 GL2 C1A C2A D3A C4A C1B C2B C3B C4B
POPS_Ltop = 2
POPS_Vnum = 5 9
POPS_Ldown = 8 12
POPS_P2trCh = 0.2 0.2
POPS-t1_num = 5 6 7 8
POPS-t1_P2exc = 0 0
POPS-t2_num = 9 10 11 12
POPS-t2_P2exc = 0 0

;l49 [ PIPS ] 12
; CNO PO4 GL1 GL2 C1A D2A D3A C4A C1B C2B C3B C4B
PIPS_Ltop = 2
PIPS_Vnum = 5 9
PIPS_Ldown = 8 12
PIPS_P2trCh = 0.2 0.2
PIPS-t1_num = 5 6 7 8
PIPS-t1_P2exc = 0 0
PIPS-t2_num = 9 10 11 12
PIPS-t2_P2exc = 0 0

;l50 [ PQPS ] 13
; CNO PO4 GL1 GL2 C1A D2A D3A D4A C5A C1B C2B C3B C4B
PQPS_Ltop = 2
PQPS_Vnum = 5 10
PQPS_Ldown = 9 13
PQPS_P2trCh = 0.2 0.2
PQPS-t1_num = 5 6 7 8 9
PQPS-t1_P2exc = 0 0 0
PQPS-t2_num = 10 11 12 13
PQPS-t2_P2exc = 0 0

;l51 [ PAPS ] 13
; CNO PO4 GL1 GL2 D1A D2A D3A D4A C5A C1B C2B C3B C4B
PAPS_Ltop = 2
PAPS_Vnum = 5 10
PAPS_Ldown = 9 13
PAPS_P2trCh = 0.2 0.2
PAPS-t1_num = 5 6 7 8 9
PAPS-t1_P2exc = 0 0 0
PAPS-t2_num = 10 11 12 13
PAPS-t2_P2exc = 0 0

;l52 [ DAPS ] 14
; CNO PO4 GL1 GL2 D1A D3A D3A D4A C5A D1B D2B D3B D4B C5B
DAPS_Ltop = 2
DAPS_Vnum = 5 10
DAPS_Ldown = 9 14
DAPS_P2trCh = 0.2 0.2
DAPS-t1_num = 5 6 7 8 9
DAPS-t1_P2exc = 0 0 0
DAPS-t2_num = 10 11 12 13 14
DAPS-t2_P2exc = 0 0 0

;l53 [ PUPS ] 14
; CNO PO4 GL1 GL2 D1A D2A D3A D4A D5A C6A C1B C2B C3B C4B
PUPS_Ltop = 2
PUPS_Vnum = 5 10
PUPS_Ldown = 9 14
PUPS_P2trCh = 0.2 0.2
PUPS-t1_num = 5 6 7 8 9
PUPS-t1_P2exc = 0 0 0
PUPS-t2_num = 10 11 12 13 14
PUPS-t2_P2exc = 0 0 0

;l54 [ DUPS ] 16
; CNO PO4 GL1 GL2 D1A D2A D3A D4A D5A C6A D1B D2B D3B D4B D5B C6B
DUPS_Ltop = 2
DUPS_Vnum = 5 11
DUPS_Ldown = 10 16
DUPS_P2trCh = 0.2 0.2
DUPS-t1_num = 5 6 7 8 9 10
DUPS-t1_P2exc = 0 0 0 0
DUPS-t2_num = 11 12 13 14 15 16
DUPS-t2_P2exc = 0 0 0 0

;l55 [ POPI ] 14
; C1 C2 C3 CP GL1 GL2 C1A C2A D3A C4A C1B C2B C3B C4B
POPI_Ltop = 4
POPI_Vnum = 7 11
POPI_Ldown = 10 14
POPI_P2trCh = 0.2 0.2
POPI-t1_num = 7 8 9 10
POPI-t1_P2exc = 0 0
POPI-t2_num = 11 12 13 14
POPI-t2_P2exc = 0 0

;l56 [ PIPI ] 14
; C1 C2 C3 CP GL1 GL2 C1A D2A D3A C4A C1B C2B C3B C4B
PIPI_Ltop = 4
PIPI_Vnum = 7 11
PIPI_Ldown = 10 14
PIPI_P2trCh = 0.2 0.2
PIPI-t1_num = 7 8 9 10
PIPI-t1_P2exc = 0 0
PIPI-t2_num = 11 12 13 14
PIPI-t2_P2exc = 0 0

;l57 [ PAPI ] 15
; C1 C2 C3 CP GL1 GL2 D1A D2A D3A D4A C5A C1B C2B C3B C4B
PAPI_Ltop = 4
PAPI_Vnum = 7 12
PAPI_Ldown = 11 15
PAPI_P2trCh = 0.2 0.2
PAPI-t1_num = 7 8 9 10 11
PAPI-t1_P2exc = 0 0 0
PAPI-t2_num = 12 13 14 15
PAPI-t2_P2exc = 0 0

;l58 [ PUPI ] 16
; C1 C2 C3 CP GL1 GL2 D1A D2A D3A D4A D5A C6A C1B C2B C3B C4B
PUPI_Ltop = 4
PUPI_Vnum = 7 12
PUPI_Ldown = 12 16
PUPI_P2trCh = 0.2 0.2
PUPI-t1_num = 7 8 9 10 11 12
PUPI-t1_P2exc = 0 0 0 0
PUPI-t2_num = 12 13 14 15 16
PUPI-t2_P2exc = 0 0 0

;l59 [ POPA ] 11
; PO4 GL1 GL2 C1A C2A D3A C4A C1B C2B C3B C4B
POPA_Ltop = 1
POPA_Vnum = 4 8
POPA_Ldown = 7 11
POPA_P2trCh = 0.2 0.2
POPA-t1_num = 4 5 6 7
POPA-t1_P2exc = 0 0
POPA-t2_num = 8 9 10 11
POPA-t2_P2exc = 0 0

;l60 [ PIPA ] 11
; PO4 GL1 GL2 C1A D2A D3A C4A C1B C2B C3B C4B
PIPA_Ltop = 1
PIPA_Vnum = 4 8
PIPA_Ldown = 7 11
PIPA_P2trCh = 0.2
PIPA-t1_num = 4 5 6 7
PIPA-t1_P2exc = 0 0

;l61 [ PAPA ] 12
; PO4 GL1 GL2 D1A D2A D3A D4A C5A C1B C2B C3B C4B
PAPA_Ltop = 1
PAPA_Vnum = 4 9
PAPA_Ldown = 9 12
PAPA_P2trCh = 0 0
PAPA-t1_num = 4 5 6 7 8
PAPA-t1_P2exc = 0 0 0
PAPA-t2_num = 9 10 11 12
PAPA-t2_P2exc = 0 0

;l62 [ PUPA ] 13
; PO4 GL1 GL2 D1A D2A D3A D4A D5A C6A C1B C2B C3B C4B
PUPA_Ltop = 1
PUPA_Vnum = 2 3
PUPA_Ldown = 9 13
PUPA_P2trCh = 0.2 0.2
PUPA-t1_num = 4 5 6 7 8 9
PUPA-t1_P2exc = 0 0 0 0
PUPA-t2_num = 10 11 12 13
PUPA-t2_P2exc = 0 0

;l63 [ POP1 ] 15
; C1 C2 C3 CP P1 GL1 GL2 C1A C2A D3A C4A C1B C2B C3B C4B
POP1_Ltop = 4
POP1_Ldown = 11 15
POP1_Vnum = 8 12
POP1_P2trCh = 0.2 0.2
POP1-t1_num = 8 9 10 11
POP1-t1_P2exc = 0 0
POP1-t2_num = 12 13 14 15
POP1-t2_P2exc = 0 0

;l64 [ POP2 ] 16
; C1 C2 C3 CP P1 P2 GL2 GL2 C1A C2A D3A C4A C1B C2B C3B C4B
POP2_Ltop = 4
POP2_Ldown = 12 16
POP2_Vnum = 9 13
POP2_P2trCh = 0.2 0.2
POP2-t1_num = 9 10 11 12
POP2-t1_P2exc = 0 0
POP2-t2_num = 13 14 15 16
POP2-t2_P2exc = 0 0

;l65 [ POP3 ] 17
; C1 C2 C3 CP P1 P2 P3 GL1 GL2 C1A C@A D3A C4A C1B C2B C3B C4B
POP3_Ltop = 4
POP3_Vnum = 10 14
POP3_Ldown = 13 17
POP3_P2trCh = 0.2 0.2
POP3-t1_num = 10 11 12 13
POP3-t1_P2exc = 0 0
POP3-t2_num = 14 15 16 17
POP3-t2_P2exc = 0 0


; Qnumbers
DOPC_Qnum = 5 9
PIPX_Qnum = 5 9
PEPC_Qnum = 5 10
PAPC_Qnum = 5 10
DAPC_Qnum = 5 10
PUPC_Qnum = 5 11
POPE_Qnum = 5 9
DOPE_Qnum = 5 9
PIPE_Qnum = 5 9
PQPE_Qnum = 5 10
PAPE_Qnum = 5 10
DAPE_Qnum = 5 10
PUPE_Qnum = 5 10
DUPE_Qnum = 5 11
DPSM_Qnum = 5 8
DBSM_Qnum = 5 9
DXSM_Qnum = 5 10
POSM_Qnum = 5 8
PGSM_Qnum = 5 8
PNSM_Qnum = 5 8
BNSM_Qnum = 5 9
XNSM_Qnum = 5 10
DPG1_Qnum = 21 23
DXG1_Qnum = 21 25 ; C2A C1B
PNG1_Qnum = 21 23 ; C2A C1B
XNG1_Qnum = 21 25 ; C2A C1B
DPG3_Qnum = 15 17 ; C2A C1B
DXG3_Qnum = 15 19 ; C2A C1B
PNG3_Qnum = 21 25 ; C2A C1B
XNG3_Qnum = 15 19 ; C2A C1B
DPCE_Qnum = 1 2
DXCE_Qnum = 4 8 ; C2A C1B
PNCE_Qnum = 4 6 ; C2A C1B
XNCE_Qnum = 4 8
PPC_Qnum = 4
OPC_Qnum = 5 9
IPC_Qnum = 4
APC_Qnum = 5 10
UPC_Qnum = 4
PODG_Qnum = 3 7
PIDG_Qnum = 3 7
PADG_Qnum = 3 8
PUDG_Qnum = 3 9
CHOL_Qnum = 2
POPC_Qnum = 5 9
PIPC_Qnum = 5 9
POPS_Qnum = 5 9
PIPS_Qnum = 5 9
PQPS_Qnum = 5 10
PAPS_Qnum = 5 10
DAPS_Qnum = 5 10
PUPS_Qnum = 5 10
DUPS_Qnum = 5 11
POPI_Qnum = 7 11
PIPI_Qnum = 7 11
PAPI_Qnum = 7 12
PUPI_Qnum = 7 12
POPA_Qnum = 4 8
PIPA_Qnum = 4 8
PAPA_Qnum = 4 9
PUPA_Qnum = 2 3
POP1_Qnum = 8 12
POP2_Qnum = 9 13
POP3_Qnum = 10 14

;  END muff I need a random line here, buggy bugg