REMARKS  *  AMBER Cornell et al. (parm94) force field conversion
REMARKS  *  See: JACS (1995) 117, 5179-5197.  
REMARKS  *  nucleic acid part converted by tec3, march 1997
REMARKS  *  protein part converted by tec3, february 1999
REMARKS  *
REMARKS  23    1
REMARKS  Converted to Xplor format, T. Simonson, July 2000.
REMARKS  Nucleic acid part left out.

! renamed HID, NHID and CHID to HIS, NHIS and CHIS

set echo=false end

!
!  WARNING!  Please read through all the comments here in order to
!  properly understand how to set up a CHARMM run with this force
!  field and to properly understand the limitations and potential
!  errors... 
!
!  NOTE: the charges here are un-scaled and represent the
!  exact AMBER charges.  See the comment on the electrostatics below.
!
!  Standard CHARMM residue names are utilized: 
!
!      ADE, THY, GUA, CYT, URA.
!
!      ALA, ARG, ASN, ASP, CYS, CYM, CYX, GLN, GLU, GLH, 
!      GLY, HID, HIE, HIP, ILE, LEU, LYS, MET, PHE, PRO,
!      SER, THR, TRP, TYR, VAL, ACE, NME
!      
!  
!  Atom type names conform to the AMBER Cornell et. al. 1995,
!  parm94.dat, all_nuc94.in, and all_amino* naming conventions 
!  where possible.  Exceptions to this rule include types with "*" 
!  in the name (i.e. N*->NS, C*->CS).  CHARMM atom names are utilized.
!  To build the residues, the BILD arrays from the top_all22_na.inp were
!  utilized (since these are actually probably more trustworthy then
!  those supplied in AMBER) and modified where necessary (i.e. THY).
!  They may not be reliable in all cases.  BONDS were also copied from
!  top_all22_na.inp and all angles and dihedrals autogenerated.  
!  The impropers were taken straight from the AMBER residue topology
!  files (and placed in proper order).  All this was done by hand editing.  
!
!  Results were checked by comparing energies and forces for all the
!  residues defined herein.  In general, in simulations performing a
!  single energy and force evaluation with a cutoff large enough to
!  span the entire system the energies and forces agree
!  to within ~0.00005 using both CHARMM and AMBER.  The AMBER energies
!  and forces were calculated using AMBER 4.1/5.0_alpha sander
!  (minimization or dynamics) and CHARMM c25n3 (ener).  Note that
!  differences in the forces may be apparent if the coordinates do not
!  match exactly or in cases where different constants are used between
!  AMBER and CHARMM.  These points require a little more elaboration. 
!  
!  Differences in the coordinates:
!  
!  (*) incorrect mapping between AMBER and CHARMM coordinates
!      (i.e. not 1-to-1).  This is possible with hand editting of the
!      AMBER names to convert to CHARMM if the correct mapping isn't
!      followed.  The only case that was readily apparent in this
!      analysis was incorrect mapping of H2' and H2'' in the DNA
!      residues of ADE, GUA and CYT.  The rename command can be used
!      to swap names and alleviate this problem (which is not a real 
!      problem except when comparing forces).
!  
!  (*) parm coordinate precision.  If the parm coordinates were
!      created from a PDB file using the link-edit-parm path, improper 
!      conversion from text->binary->text in edit/parm leads to
!      differences in the parm coordinates from the PDB file.
!      Therefore, the coordinates will be different than those
!      generated by CHARMM using the same PDB coordinates.  Therefore,
!      prior to comparing forces, the PDB should be converted directly
!      to the parm coordinates (which can be done using carnal). 
!
! Differences in the electrostatic energies:
!  
!  (*) The conversion from charge units to kcal/mol in CHARMM is based 
!  on the value 332.0716 whereas AMBER uses 18.2223**2 or 332.0522173.
!  The actual value is somewhat lower than both these values
!  (~331.843)!  To convert the charges to "CHARMM", they should be
!  multiplied by 1.000058372.  This was not done within this file.
!  [When this is done, the charges are not rounded and therefore
!  non-integral charges for the residues are apparent.]  To get around
!  this problem either the charges can be scaled within CHARMM (which
!  will still lead to non-integral charge) or in versions of CHARMM
!  beyond c25n3, and through the application of the "AMBER" keyword in
!  pref.dat, the AMBER constant can be used.  By default, the "fast"
!  routines cannot be used with the AMBER-style impropers.  In the
!  later versions of CHARMM, the AMBER keyword circumvents this
!  problem.
!  
!
!
!  PROTEIN PARAMETERS:
!
!  note: isolated amino acids have not been tested, only tri-peptides
!  with the same amino acids in the chain, i.e. ala-ala-ala, etc.
!  have been tested with charged terminii (i.e. nala-ala-cala).  
!  The patches to the terminii (for each residue append N for the 
!  N-terminal or C for the C terminal) are applied automatically
!  to the first/last residues.  In general the energy/force comparison
!  is as good as with the nucleic acid parameters, but do note that as
!  the energy increases (such as with large van der Waals overlap) the
!  absolute agreement no longer is as good.  This may relate to (1)
!  slight coordinate differences between AMBER/CHARMM and (2)
!  numerical differences due to differing operations in the
!  calculation.  In any event, equivalent parameters are used and
!  there is an equivalent number of bonds/angles/dihedrals, etc
!  between the CHARMM PSF files and AMBER prmtop files.
!
!  PROTEIN CONVERSION NOTES: 
!
!   (1) there are no terminal CYM (negatively charged CYS) residues
!       within the Cornell et al. force field.  The CYM and CYX
!       residues were not tested for reliability.  Use at own risk.
!   (2) GLH, or neutral glutamic acid isn't available as a C- or N-
!       terminal residue.  This has not been tested for reliability;
!       use at own risk.  Note also that the IC table was not modified
!       to include the extra hydrogen...
!   (3) The atom order is different for HIP, HID and HIE (all the 
!       histidine residues so force comparisons were only cursorly
!       done, hence use these parameters at own risk.  The energies
!       agreed though!
!   (4) TRP: the impropers on "CD1  CD2  CG   CB" are giving a slight
!       energy and force error that I do not understand at present.
!       Use at own risk.
!
!  Any problems?  Let me know...  
!  cheatham@helix.nih.gov, cheatham@cgl.ucsf.edu
!
!
!  AMBER atom types and masses (from all_nuc94.in)
!
MASS  BR     79.90 !         !  bromine
MASS  C      12.01 !         !  sp2 C carbonyl group 
MASS  CA     12.01 !         !  sp2 C pure aromatic (benzene)
MASS  CB     12.01 !         !  sp2 aromatic C, 5&6 membered ring junction
MASS  CC     12.01 !         !  sp2 aromatic C, 5 memb. ring HIS
MASS  CK     12.01 !         !  sp2 C 5 memb.ring in purines
MASS  CM     12.01 !         !  sp2 C  pyrimidines in pos. 5 & 6
MASS  CN     12.01 !         !  sp2 C aromatic 5&6 memb.ring junct.(TRP)
MASS  CQ     12.01 !         !  sp2 C in 5 mem.ring of purines between 2 N
MASS  CR     12.01 !         !  sp2 arom as CQ but in HIS
MASS  CT     12.01 !         !  sp3 aliphatic C
MASS  CV     12.01 !         !  sp2 arom. 5 memb.ring w/1 N and 1 H (HIS)
MASS  CW     12.01 !         !  sp2 arom. 5 memb.ring w/1 N-H and 1 H (HIS)
MASS  CS     12.01 !         !  sp2 arom. 5 memb.ring w/1 subst. (TRP)
MASS  C0     40.08 !         !  calcium
MASS  H       1.01 !         !  H bonded to nitrogen atoms
MASS  HC      1.01 !         !  H aliph. bond. to C without electrwd.group
MASS  H1      1.01 !         !  H aliph. bond. to C with 1 electrwd. group
MASS  H2      1.01 !         !  H aliph. bond. to C with 2 electrwd.groups
MASS  H3      1.01 !         !  H aliph. bond. to C with 3 eletrwd.groups
MASS  HA      1.01 !         !  H arom. bond. to C without elctrwd. groups
MASS  H4      1.01 !         !  H arom. bond. to C with 1 electrwd. group
MASS  H5      1.01 !         !  H arom. bond. to C with 2 electrwd. groups
MASS  HO      1.01 !         !  hydroxyl group
MASS  HS      1.01 !         !  hydrogen bonded to sulphur
MASS  HW      1.01 !         !  H in TIP3P water
MASS  HP      1.01 !         !  H bonded to C next to positively charged gr
MASS  F      19.00 !         !  fluorine
MASS  I     126.90 !         !  iodine
MASS  IM     35.45 !         !  assumed to be Cl-
MASS  IP     22.99 !         !  assumed to be Na+
MASS  IB    131.00 !         !  'big ion w/ waters' for vacuum (Na+, 6H2O)
MASS  MG     24.30 !         !  magnesium
MASS  N      14.01 !         !  sp2 nitrogen in amide groups
MASS  NA     14.01 !         !  sp2 N in 5 memb.ring w/H atom (HIS)
MASS  NB     14.01 !         !  sp2 N in 5 memb.ring w/LP (HIS,ADE,GUA)
MASS  NC     14.01 !         !  sp2 N in 6 memb.ring w/LP (ADE,GUA)
MASS  N2     14.01 !         !  sp2 N in amino groups
MASS  N3     14.01 !         !  sp3 N for charged amino groups (Lys, etc)
MASS  NS     14.01 !         !  sp2 N; note N* --> NS to avoid confusion with wildcard
MASS  O      16.00 !         !  carbonyl group oxygen
MASS  OW     16.00 !         !  oxygen in TIP3P water
MASS  OH     16.00 !         !  oxygen in hydroxyl group
MASS  OS     16.00 !         !  ether and ester oxygen
MASS  O2     16.00 !         !  carboxyl and phosphate group oxygen
MASS  P      30.97 !         !  phosphate
MASS  S      32.06 !         !  sulphur in disulfide linkage
MASS  SH     32.06 !         !  sulphur in cystine
MASS  CU     63.55 !         !  copper
MASS  FE     55.00 !         !  iron
MASS  Li      6.94 !         !  lithium
MASS  K      39.10 !         !  potassium
MASS  Rb     85.47 !         !  rubidium


AUTOGENERATE  ANGLES=TRUE  DIHEDRALS=TRUE  END


!
!  PROTEIN RESIDUES
!


!-------------------------------------------------------------

RESI  ALA  !          0.00
GROUP   
ATOM  N     TYPE= N     CHARge= -0.4157   END   ! 0  !     |
ATOM  HN    TYPE= H     CHARge=  0.2719   END   ! 0  !  HN-N
ATOM  CA    TYPE= CT    CHARge=  0.0337   END   ! 0  !     |     HB1
ATOM  HA    TYPE= H1    CHARge=  0.0823   END   ! 0  !     |    /
ATOM  CB    TYPE= CT    CHARge= -0.1825   END   ! 0  !  HA-CA--CB-HB2            ALANINE
ATOM  HB1   TYPE= HC    CHARge=  0.0603   END   ! 0  !     |    \      
ATOM  HB2   TYPE= HC    CHARge=  0.0603   END   ! 0  !     |     HB2 
ATOM  HB3   TYPE= HC    CHARge=  0.0603   END   ! 0  !   O=C   
ATOM  C     TYPE= C     CHARge=  0.5973   END   ! 0  !     |
ATOM  O     TYPE= O     CHARge= -0.5679   END   ! 0

BOND  CB    CA   
BOND  N     HN   
BOND  N     CA   
BOND  C     CA   
BOND  CA    HA   
BOND  CB    HB1  
BOND  CB    HB2  
BOND  CB    HB3  
BOND  C     O    


DONOR HN N   
ACCEPTOR O C   

IC -C   CA   *N   HN    1.3551 126.4900  180.0000 115.4200  0.9996
IC -C   N    CA   C     1.3551 126.4900  180.0000 114.4400  1.5390
IC N    CA   C    +N    1.4592 114.4400  180.0000 116.8400  1.3558
IC +N   CA   *C   O     1.3558 116.8400  180.0000 122.5200  1.2297
IC CA   C    +N   +CA   1.5390 116.8400  180.0000 126.7700  1.4613
IC N    C    *CA  CB    1.4592 114.4400  123.2300 111.0900  1.5461
IC N    C    *CA  HA    1.4592 114.4400 -120.4500 106.3900  1.0840
IC C    CA   CB   HB1   1.5390 111.0900  177.2500 109.6000  1.1109
IC HB1  CA   *CB  HB2   1.1109 109.6000  119.1300 111.0500  1.1119
IC HB1  CA   *CB  HB3   1.1109 109.6000 -119.5800 111.6100  1.1114

!!! PATCH FIRST NALA LAST CALA



END
!-------------------------------------------------------------

RESI  ARG  !          1.00
GROUP   
ATOM  N     TYPE= N     CHARge= -0.3479   END   !    !     |                      HH11
ATOM  HN    TYPE= H     CHARge=  0.2747   END   !    !  HN-N                       |
ATOM  CA    TYPE= CT    CHARge= -0.2637   END   !    !     |   HB1 HG1 HD1 HE     NH1-HH12
ATOM  HA    TYPE= H1    CHARge=  0.1560   END   !    !     |   |   |   |   |    //(+)  
ATOM  CB    TYPE= CT    CHARge= -0.0007   END   !    !  HA-CA--CB--CG--CD--NE--CZ          
ATOM  HB1   TYPE= HC    CHARge=  0.0327   END   !    !     |   |   |   |         \         
ATOM  HB2   TYPE= HC    CHARge=  0.0327   END   !    !     |   HB2 HG2 HD2        NH2-HH22 
ATOM  CG    TYPE= CT    CHARge=  0.0390   END   !    !   O=C                       |       
ATOM  HG1   TYPE= HC    CHARge=  0.0285   END   !    !     |                      HH21     
ATOM  HG2   TYPE= HC    CHARge=  0.0285   END   !  
ATOM  CD    TYPE= CT    CHARge=  0.0486   END   !  
ATOM  HD1   TYPE= H1    CHARge=  0.0687   END   !  
ATOM  HD2   TYPE= H1    CHARge=  0.0687   END   !  
ATOM  NE    TYPE= N2    CHARge= -0.5295   END   !  
ATOM  HE    TYPE= H     CHARge=  0.3456   END   !  
ATOM  CZ    TYPE= CA    CHARge=  0.8076   END   !  
ATOM  NH1   TYPE= N2    CHARge= -0.8627   END   !  
ATOM  HH11  TYPE= H     CHARge=  0.4478   END   !  
ATOM  HH12  TYPE= H     CHARge=  0.4478   END   !  
ATOM  NH2   TYPE= N2    CHARge= -0.8627   END   !  
ATOM  HH21  TYPE= H     CHARge=  0.4478   END   !  
ATOM  HH22  TYPE= H     CHARge=  0.4478   END   !  
ATOM  C     TYPE= C     CHARge=  0.7341   END   !  
ATOM  O     TYPE= O     CHARge= -0.5894   END   !  

BOND  CB    CA   
BOND  CG    CB   
BOND  CD    CG   
BOND  NE    CD   
BOND  CZ    NE   
BOND  NH2   CZ   
BOND  N     HN   
BOND  N     CA   
BOND  C     CA   
BOND  CA    HA   
BOND  CB    HB1  
BOND  CB    HB2  
BOND  CG    HG1  
BOND  CG    HG2  
BOND  CD    HD1  
BOND  CD    HD2  
BOND  NE    HE   
BOND  NH1   HH11 
BOND  NH1   HH12 
BOND  NH2   HH21 
BOND  NH2   HH22 
BOND  O     C    
BOND  CZ    NH1  

IMPROPER  NE   NH1  CZ   NH2
IMPROPER  CD   CZ   NE   HE
IMPROPER  CZ   HH11 NH1  HH12
IMPROPER  CZ   HH21 NH2  HH22

DONOR HN N   
DONOR HE NE   
DONOR HH11 NH1   
DONOR HH12 NH1   
DONOR HH21 NH2   
DONOR HH22 NH2   
ACCEPTOR O C   

IC -C   CA   *N   HN    1.3496 122.4500  180.0000 116.6700  0.9973
IC -C   N    CA   C     1.3496 122.4500  180.0000 109.8600  1.5227
IC N    CA   C    +N    1.4544 109.8600  180.0000 117.1200  1.3511
IC +N   CA   *C   O     1.3511 117.1200  180.0000 121.4000  1.2271
IC CA   C    +N   +CA   1.5227 117.1200  180.0000 124.6700  1.4565
IC N    C    *CA  CB    1.4544 109.8600  123.6400 112.2600  1.5552
IC N    C    *CA  HA    1.4544 109.8600 -117.9300 106.6100  1.0836
IC N    CA   CB   CG    1.4544 110.7000  180.0000 115.9500  1.5475
IC CG   CA   *CB  HB1   1.5475 115.9500  120.0500 106.4000  1.1163
IC CG   CA   *CB  HB2   1.5475 115.9500 -125.8100 109.5500  1.1124
IC CA   CB   CG   CD    1.5552 115.9500  180.0000 114.0100  1.5384
IC CD   CB   *CG  HG1   1.5384 114.0100  125.2000 108.5500  1.1121
IC CD   CB   *CG  HG2   1.5384 114.0100 -120.3000 108.9600  1.1143
IC CB   CG   CD   NE    1.5475 114.0100  180.0000 107.0900  1.5034
IC NE   CG   *CD  HD1   1.5034 107.0900  120.6900 109.4100  1.1143
IC NE   CG   *CD  HD2   1.5034 107.0900 -119.0400 111.5200  1.1150
IC CG   CD   NE   CZ    1.5384 107.0900  180.0000 123.0500  1.3401
IC CZ   CD   *NE  HE    1.3401 123.0500  180.0000 113.1400  1.0065
IC CD   NE   CZ   NH1   1.5034 123.0500  180.0000 118.0600  1.3311
IC NE   CZ   NH1  HH11  1.3401 118.0600 -178.2800 120.6100  0.9903
IC HH11 CZ   *NH1 HH12  0.9903 120.6100  171.1900 116.2900  1.0023
IC NH1  NE   *CZ  NH2   1.3311 118.0600  178.6400 122.1400  1.3292
IC NE   CZ   NH2  HH21  1.3401 122.1400 -174.1400 119.9100  0.9899
IC HH21 CZ   *NH2 HH22  0.9899 119.9100  166.1600 116.8800  0.9914 

!!! PATCH FIRST NARG LAST CARG


END
!-------------------------------------------------------------

RESI  ASN  !          0.00
GROUP   
ATOM  N     TYPE= N     CHARge= -0.4157   END   !   !     |                                   
ATOM  HN    TYPE= H     CHARge=  0.2719   END   !   !  HN-N                                   
ATOM  CA    TYPE= CT    CHARge=  0.0143   END   !   !     |   HB1 OD1    HD21 (cis to OD1)    
ATOM  HA    TYPE= H1    CHARge=  0.1048   END   !   !     |   |   ||    /                     
ATOM  CB    TYPE= CT    CHARge= -0.2041   END   !   !  HA-CA--CB--CG--ND2                     
ATOM  HB1   TYPE= HC    CHARge=  0.0797   END   !   !     |   |         \                     
ATOM  HB2   TYPE= HC    CHARge=  0.0797   END   !   !     |   HB2        HD22 (trans to OD1)  
ATOM  CG    TYPE= C     CHARge=  0.7130   END   !   !   O=C                                   
ATOM  OD1   TYPE= O     CHARge= -0.5931   END   !   !     |                                   
ATOM  ND2   TYPE= N     CHARge= -0.9191   END   ! 
ATOM  HD21  TYPE= H     CHARge=  0.4196   END   ! 
ATOM  HD22  TYPE= H     CHARge=  0.4196   END   ! 
ATOM  C     TYPE= C     CHARge=  0.5973   END   ! 
ATOM  O     TYPE= O     CHARge= -0.5679   END   ! 

BOND  CB    CA   
BOND  CG    CB   
BOND  ND2   CG   
BOND  N     HN   
BOND  N     CA   
BOND  C     CA   
BOND  CA    HA   
BOND  CB    HB1  
BOND  CB    HB2  
BOND  ND2   HD21 
BOND  ND2   HD22 
BOND  C     O    
BOND  CG    OD1  

DIHEDRAL OD1 CG ND2 HD21   ! double dihedral, added by hand
DIHEDRAL OD1 CG ND2 HD21   ! double dihedral, added by hand

DIHEDRAL OD1 CG ND2 HD22   ! double dihedral, added by hand
DIHEDRAL OD1 CG ND2 HD22   ! double dihedral, added by hand

DIHEDRAL ND2 CG CB CA   ! double dihedral, added by hand
DIHEDRAL ND2 CG CB CA   ! double dihedral, added by hand

IMPROPER CB  ND2  CG  OD1
IMPROPER CG  HD21 ND2 HD22

DONOR HN N   
DONOR HD21 ND2   
DONOR HD22 ND2   
ACCEPTOR OD1 CG   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3480 124.0500  180.0000 114.4900  0.9992
IC -C   N    CA   C     1.3480 124.0500  180.0000 105.2300  1.5245
IC N    CA   C    +N    1.4510 105.2300  180.0000 117.3800  1.3467
IC +N   CA   *C   O     1.3467 117.3800  180.0000 120.3200  1.2282
IC CA   C    +N   +CA   1.5245 117.3800  180.0000 124.8800  1.4528
IC N    C    *CA  CB    1.4510 105.2300  121.1800 113.0400  1.5627
IC N    C    *CA  HA    1.4510 105.2300 -115.5200 107.6300  1.0848
IC N    CA   CB   CG    1.4510 110.9100  180.0000 114.3000  1.5319
IC CG   CA   *CB  HB1   1.5319 114.3000  119.1700 107.8200  1.1120
IC CG   CA   *CB  HB2   1.5319 114.3000 -123.7400 110.3400  1.1091
IC CA   CB   CG   OD1   1.5627 114.3000  180.0000 122.5600  1.2323
IC OD1  CB   *CG  ND2   1.2323 122.5600 -179.1900 116.1500  1.3521
IC CB   CG   ND2  HD21  1.5319 116.1500 -179.2600 117.3500  0.9963
IC HD21 CG   *ND2 HD22  0.9963 117.3500  178.0200 120.0500  0.9951

!!! PATCH FIRST NASN LAST CASN


END
!-------------------------------------------------------------

RESI  ASP  !         -1.00
GROUP   
ATOM  N     TYPE= N     CHARge= -0.5163   END   !   !     |                 
ATOM  HN    TYPE= H     CHARge=  0.2936   END   !   !  HN-N                 
ATOM  CA    TYPE= CT    CHARge=  0.0381   END   !   !     |   HB1   OD1     
ATOM  HA    TYPE= H1    CHARge=  0.0880   END   !   !     |   |    //       
ATOM  CB    TYPE= CT    CHARge= -0.0303   END   !   !  HA-CA--CB--CG        
ATOM  HB1   TYPE= HC    CHARge= -0.0122   END   !   !     |   |    \        
ATOM  HB2   TYPE= HC    CHARge= -0.0122   END   !   !     |   HB2   OD2(-)  
ATOM  CG    TYPE= C     CHARge=  0.7994   END   !   !   O=C                 
ATOM  OD1   TYPE= O2    CHARge= -0.8014   END   !   !     |                 
ATOM  OD2   TYPE= O2    CHARge= -0.8014   END   ! 
ATOM  C     TYPE= C     CHARge=  0.5366   END   ! 
ATOM  O     TYPE= O     CHARge= -0.5819   END   ! 
BOND  CB    CA   
BOND  CG    CB   
BOND  OD2   CG   
BOND  N     HN   
BOND  N     CA   
BOND  C     CA   
BOND  CA    HA   
BOND  CB    HB1  
BOND  CB    HB2  
BOND  O     C    
BOND  CG    OD1  

IMPROPER CB  OD1  CG  OD2

DONOR HN N   
ACCEPTOR OD1 CG   
ACCEPTOR OD2 CG   
ACCEPTOR O C   

IC -C   CA   *N   HN    1.3465 125.3100  180.0000 112.9400  0.9966
IC -C   N    CA   C     1.3465 125.3100  180.0000 105.6300  1.5315
IC N    CA   C    +N    1.4490 105.6300  180.0000 117.0600  1.3478
IC +N   CA   *C   O     1.3478 117.0600  180.0000 120.7100  1.2330
IC CA   C    +N   +CA   1.5315 117.0600  180.0000 125.3900  1.4484
IC N    C    *CA  CB    1.4490 105.6300  122.3300 114.1000  1.5619
IC N    C    *CA  HA    1.4490 105.6300 -116.4000 106.7700  1.0841
IC N    CA   CB   CG    1.4490 111.1000  180.0000 112.6000  1.5218
IC CG   CA   *CB  HB1   1.5218 112.6000  119.2200 109.2300  1.1086
IC CG   CA   *CB  HB2   1.5218 112.6000 -121.6100 110.6400  1.1080
IC CA   CB   CG   OD1   1.5619 112.6000  180.0000 117.9900  1.2565
IC OD1  CB   *CG  OD2   1.2565 117.9900 -170.2300 117.7000  1.2541

!!! PATCH FIRST NASP LAST CASP

END
!-------------------------------------------------------------

RESI  ASH  !      protonated ASP
GROUP   
ATOM  N     TYPE= N     CHARge= -0.4157   END   !   !     |                 
ATOM  HN    TYPE= H     CHARge=  0.2719   END   !   !  HN-N                 
ATOM  CA    TYPE= CT    CHARge=  0.0341   END   !   !     |   HB1   OD1     
ATOM  HA    TYPE= H1    CHARge=  0.0864   END   !   !     |   |    //       
ATOM  CB    TYPE= CT    CHARge= -0.0316   END   !   !  HA-CA--CB--CG        
ATOM  HB1   TYPE= HC    CHARge=  0.0488   END   !   !     |   |    \        
ATOM  HB2   TYPE= HC    CHARge=  0.0488   END   !   !     |   HB2   OD2--HD2  
ATOM  CG    TYPE= C     CHARge=  0.6462   END   !   !   O=C                 
ATOM  OD1   TYPE= O     CHARge= -0.5554   END   !   !     |                 
ATOM  OD2   TYPE= OH    CHARge= -0.6376   END   ! 
ATOM  HD2   TYPE= HO    CHARge=  0.4747   END   ! 
ATOM  C     TYPE= C     CHARge=  0.5973   END   ! 
ATOM  O     TYPE= O     CHARge= -0.5679   END   ! 
BOND  CB    CA   
BOND  CG    CB   
BOND  OD2   CG   
BOND  N     HN   
BOND  N     CA   
BOND  C     CA   
BOND  CA    HA   
BOND  CB    HB1  
BOND  CB    HB2  
BOND  O     C    
BOND  CG    OD1  
BOND  OD2   HD2  

IMPROPER CB  OD1  CG  OD2

DONOR HN N   
DONOR HD2 OD2
ACCEPTOR OD1 CG      
ACCEPTOR O C   

IC -C   CA   *N   HN    1.3465 125.3100  180.0000 112.9400  0.9966
IC -C   N    CA   C     1.3465 125.3100  180.0000 105.6300  1.5315
IC N    CA   C    +N    1.4490 105.6300  180.0000 117.0600  1.3478
IC +N   CA   *C   O     1.3478 117.0600  180.0000 120.7100  1.2330
IC CA   C    +N   +CA   1.5315 117.0600  180.0000 125.3900  1.4484
IC N    C    *CA  CB    1.4490 105.6300  122.3300 114.1000  1.5619
IC N    C    *CA  HA    1.4490 105.6300 -116.4000 106.7700  1.0841
IC N    CA   CB   CG    1.4490 111.1000  180.0000 112.6000  1.5218
IC CG   CA   *CB  HB1   1.5218 112.6000  119.2200 109.2300  1.1086
IC CG   CA   *CB  HB2   1.5218 112.6000 -121.6100 110.6400  1.1080
IC CA   CB   CG   OD1   1.5619 112.6000  180.0000 117.9900  1.2565
IC OD1  CB   *CG  OD2   1.2565 117.9900 -170.2300 117.7000  1.2541

END
!-------------------------------------------------------------

RESI  CYS  !          0.00
GROUP   
ATOM  N     TYPE= N     CHARge= -0.4157   END   !     !     |              
ATOM  HN    TYPE= H     CHARge=  0.2719   END   !     !  HN-N              
ATOM  CA    TYPE= CT    CHARge=  0.0213   END   !     !     |   HB1        
ATOM  HA    TYPE= H1    CHARge=  0.1124   END   !     !     |   |          
ATOM  CB    TYPE= CT    CHARge= -0.1231   END   !     !  HA-CA--CB--SG     
ATOM  HB1   TYPE= H1    CHARge=  0.1112   END   !     !     |   |     \    
ATOM  HB2   TYPE= H1    CHARge=  0.1112   END   !     !     |   HB2    HG1 
ATOM  SG    TYPE= SH    CHARge= -0.3119   END   !     !   O=C              
ATOM  HG1   TYPE= HS    CHARge=  0.1933   END   !     !     |              
ATOM  C     TYPE= C     CHARge=  0.5973   END   ! 
ATOM  O     TYPE= O     CHARge= -0.5679   END   ! 
BOND  CB    CA   
BOND  SG    CB   
BOND  N     HN   
BOND  N     CA   
BOND  C     CA   
BOND  CA    HA   
BOND  CB    HB1  
BOND  CB    HB2  
BOND  SG    HG1  
BOND  O     C    


DONOR HN N   
DONOR HG1 SG   
ACCEPTOR O C   

IC -C   CA   *N   HN    1.3479 123.9300  180.0000 114.7700  0.9982
IC -C   N    CA   C     1.3479 123.9300  180.0000 105.8900  1.5202
IC N    CA   C    +N    1.4533 105.8900  180.0000 118.3000  1.3498
IC +N   CA   *C   O     1.3498 118.3000  180.0000 120.5900  1.2306
IC CA   C    +N   +CA   1.5202 118.3000  180.0000 124.5000  1.4548
IC N    C    *CA  CB    1.4533 105.8900  121.7900 111.9800  1.5584
IC N    C    *CA  HA    1.4533 105.8900 -116.3400 107.7100  1.0837
IC N    CA   CB   SG    1.4533 111.5600  180.0000 113.8700  1.8359
IC SG   CA   *CB  HB1   1.8359 113.8700  119.9100 107.2400  1.1134
IC SG   CA   *CB  HB2   1.8359 113.8700 -125.3200 109.8200  1.1124
IC CA   CB   SG   HG1   1.5584 113.8700  176.9600  97.1500  1.3341

!!! PATCH FIRST NCYS LAST CCYS


END
!-------------------------------------------------------------

RESI  CYM  !         -1.00      ! NOTE: there is no terminal negative CYS
GROUP                       !       residues within Cornell et al.!!!
ATOM  N     TYPE= N     CHARge= -0.4157   END   !     !     |              
ATOM  HN    TYPE= H     CHARge=  0.2719   END   !     !  HN-N              
ATOM  CA    TYPE= CT    CHARge= -0.0351   END   !     !     |   HB1        
ATOM  HA    TYPE= H1    CHARge=  0.0508   END   !     !     |   |          
ATOM  CB    TYPE= CT    CHARge= -0.2413   END   !     !  HA-CA--CB--SG     
ATOM  HB1   TYPE= H1    CHARge=  0.1122   END   !     !     |   |     (-)    
ATOM  HB2   TYPE= H1    CHARge=  0.1122   END   !     !     |   HB2   
ATOM  SG    TYPE= SH    CHARge= -0.8844   END   !     !   O=C              
ATOM  C     TYPE= C     CHARge=  0.5973   END   !     !     |
ATOM  O     TYPE= O     CHARge= -0.5679   END   ! 
BOND  CB    CA   
BOND  SG    CB   
BOND  N     HN   
BOND  N     CA   
BOND  C     CA   
BOND  CA    HA   
BOND  CB    HB1  
BOND  CB    HB2  
BOND  O     C    


DONOR HN N   
ACCEPTOR O C   

IC -C   CA   *N   HN    1.3479 123.9300  180.0000 114.7700  0.9982
IC -C   N    CA   C     1.3479 123.9300  180.0000 105.8900  1.5202
IC N    CA   C    +N    1.4533 105.8900  180.0000 118.3000  1.3498
IC +N   CA   *C   O     1.3498 118.3000  180.0000 120.5900  1.2306
IC CA   C    +N   +CA   1.5202 118.3000  180.0000 124.5000  1.4548
IC N    C    *CA  CB    1.4533 105.8900  121.7900 111.9800  1.5584
IC N    C    *CA  HA    1.4533 105.8900 -116.3400 107.7100  1.0837
IC N    CA   CB   SG    1.4533 111.5600  180.0000 113.8700  1.8359
IC SG   CA   *CB  HB1   1.8359 113.8700  119.9100 107.2400  1.1134
IC SG   CA   *CB  HB2   1.8359 113.8700 -125.3200 109.8200  1.1124

!!! PATCH FIRST NONE LAST NONE


END
!-------------------------------------------------------------

RESI  CYX  !          0.00
GROUP   
ATOM  N     TYPE= N     CHARge= -0.4157   END   !     !     |              
ATOM  HN    TYPE= H     CHARge=  0.2719   END   !     !  HN-N              
ATOM  CA    TYPE= CT    CHARge=  0.0429   END   !     !     |   HB1        
ATOM  HA    TYPE= H1    CHARge=  0.0766   END   !     !     |   |          
ATOM  CB    TYPE= CT    CHARge= -0.0790   END   !     !  HA-CA--CB--SG     
ATOM  HB1   TYPE= H1    CHARge=  0.0910   END   !     !     |   |     (-)    
ATOM  HB2   TYPE= H1    CHARge=  0.0910   END   !     !     |   HB2   
ATOM  SG    TYPE= S     CHARge= -0.1081   END   !     !   O=C              
ATOM  C     TYPE= C     CHARge=  0.5973   END   !     !     |
ATOM  O     TYPE= O     CHARge= -0.5679   END   ! 
BOND  CB    CA   
BOND  SG    CB   
BOND  N     HN   
BOND  N     CA   
BOND  C     CA   
BOND  CA    HA   
BOND  CB    HB1  
BOND  CB    HB2  
BOND  O     C    


DONOR HN N   
ACCEPTOR O C   

IC -C   CA   *N   HN    1.3479 123.9300  180.0000 114.7700  0.9982
IC -C   N    CA   C     1.3479 123.9300  180.0000 105.8900  1.5202
IC N    CA   C    +N    1.4533 105.8900  180.0000 118.3000  1.3498
IC +N   CA   *C   O     1.3498 118.3000  180.0000 120.5900  1.2306
IC CA   C    +N   +CA   1.5202 118.3000  180.0000 124.5000  1.4548
IC N    C    *CA  CB    1.4533 105.8900  121.7900 111.9800  1.5584
IC N    C    *CA  HA    1.4533 105.8900 -116.3400 107.7100  1.0837
IC N    CA   CB   SG    1.4533 111.5600  180.0000 113.8700  1.8359
IC SG   CA   *CB  HB1   1.8359 113.8700  119.9100 107.2400  1.1134
IC SG   CA   *CB  HB2   1.8359 113.8700 -125.3200 109.8200  1.1124

!!! PATCH FIRST NCYX LAST CCYX


END
!-------------------------------------------------------------

RESI  GLN  !          0.00
GROUP   
ATOM  N     TYPE= N     CHARge= -0.4157   END   !      !     |                                     
ATOM  HN    TYPE= H     CHARge=  0.2719   END   !      !  HN-N                                     
ATOM  CA    TYPE= CT    CHARge= -0.0031   END   !      !     |   HB1 HG1 OE1   HE21 (cis to OE1)   
ATOM  HA    TYPE= H1    CHARge=  0.0850   END   !      !     |   |   |   ||    /                   
ATOM  CB    TYPE= CT    CHARge= -0.0036   END   !      !  HA-CA--CB--CG--CD--NE2                   
ATOM  HB1   TYPE= HC    CHARge=  0.0171   END   !      !     |   |   |         \                   
ATOM  HB2   TYPE= HC    CHARge=  0.0171   END   !      !     |   HB2 HG2       HE22 (trans to OE1) 
ATOM  CG    TYPE= CT    CHARge= -0.0645   END   !      !   O=C                                     
ATOM  HG1   TYPE= HC    CHARge=  0.0352   END   !      !     |                                     
ATOM  HG2   TYPE= HC    CHARge=  0.0352   END   ! 
ATOM  CD    TYPE= C     CHARge=  0.6951   END   ! 
ATOM  OE1   TYPE= O     CHARge= -0.6086   END   ! 
ATOM  NE2   TYPE= N     CHARge= -0.9407   END   ! 
ATOM  HE21  TYPE= H     CHARge=  0.4251   END   ! 
ATOM  HE22  TYPE= H     CHARge=  0.4251   END   ! 
ATOM  C     TYPE= C     CHARge=  0.5973   END   ! 
ATOM  O     TYPE= O     CHARge= -0.5679   END   ! 
BOND  CB    CA   
BOND  CG    CB   
BOND  CD    CG   
BOND  NE2   CD   
BOND  N     HN   
BOND  N     CA   
BOND  C     CA   
BOND  CA    HA   
BOND  CB    HB1  
BOND  CB    HB2  
BOND  CG    HG1  
BOND  CG    HG2  
BOND  NE2   HE21 
BOND  NE2   HE22 
BOND  O     C    
BOND  CD    OE1  

DIHEDRAL OE1 CD NE2 HE21   ! double dihedral, added by hand
DIHEDRAL OE1 CD NE2 HE21   ! double dihedral, added by hand

DIHEDRAL OE1 CD NE2 HE22   ! double dihedral, added by hand
DIHEDRAL OE1 CD NE2 HE22   ! double dihedral, added by hand

DIHEDRAL NE2 CD CG CB   ! double dihedral, added by hand
DIHEDRAL NE2 CD CG CB   ! double dihedral, added by hand

IMPROPER CG  NE2  CD  OE1
IMPROPER CD  HE21 NE2 HE22

DONOR HN N   
DONOR HE21 NE2   
DONOR HE22 NE2   
ACCEPTOR OE1 CD   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3477 123.9300  180.0000 114.4500  0.9984
IC -C   N    CA   C     1.3477 123.9300  180.0000 106.5700  1.5180
IC N    CA   C    +N    1.4506 106.5700  180.0000 117.7200  1.3463
IC +N   CA   *C   O     1.3463 117.7200  180.0000 120.5900  1.2291
IC CA   C    +N   +CA   1.5180 117.7200  180.0000 124.3500  1.4461
IC N    C    *CA  CB    1.4506 106.5700  121.9100 111.6800  1.5538
IC N    C    *CA  HA    1.4506 106.5700 -116.8200 107.5300  1.0832
IC N    CA   CB   CG    1.4506 111.4400  180.0000 115.5200  1.5534
IC CG   CA   *CB  HB1   1.5534 115.5200  120.9300 106.8000  1.1147
IC CG   CA   *CB  HB2   1.5534 115.5200 -124.5800 109.3400  1.1140
IC CA   CB   CG   CD    1.5538 115.5200  180.0000 112.5000  1.5320
IC CD   CB   *CG  HG1   1.5320 112.5000  118.6900 110.4100  1.1112
IC CD   CB   *CG  HG2   1.5320 112.5000 -121.9100 110.7400  1.1094
IC CB   CG   CD   OE1   1.5534 112.5000  180.0000 121.5200  1.2294
IC OE1  CG   *CD  NE2   1.2294 121.5200  179.5700 116.8400  1.3530
IC CG   CD   NE2  HE21  1.5320 116.8400 -179.7200 116.8600  0.9959
IC HE21 CD   *NE2 HE22  0.9959 116.8600 -178.9100 119.8300  0.9943

!!! PATCH FIRST NGLN LAST CGLN


END
!-------------------------------------------------------------

RESI  GLU  !         -1.00
ATOM  N     TYPE= N     CHARge= -0.5163   END   ! 0  !     |                       
ATOM  HN    TYPE= H     CHARge=  0.2936   END   ! 0  !  HN-N                       
ATOM  CA    TYPE= CT    CHARge=  0.0397   END   ! 0  !     |   HB1 HG1   OE1       
ATOM  HA    TYPE= H1    CHARge=  0.1105   END   ! 0  !     |   |   |    //         
ATOM  CB    TYPE= CT    CHARge=  0.0560   END   ! 0  !  HA-CA--CB--CG--CD          
ATOM  HB1   TYPE= HC    CHARge= -0.0173   END   ! 0  !     |   |   |    \          
ATOM  HB2   TYPE= HC    CHARge= -0.0173   END   ! 0  !     |   HB2 HG2   OE2(-)    
ATOM  CG    TYPE= CT    CHARge=  0.0136   END   ! 0  !   O=C                       
ATOM  HG1   TYPE= HC    CHARge= -0.0425   END   ! 0  !     |                       
ATOM  HG2   TYPE= HC    CHARge= -0.0425   END   ! 0
ATOM  CD    TYPE= C     CHARge=  0.8054   END   ! 0
ATOM  OE1   TYPE= O2    CHARge= -0.8188   END   ! 0
ATOM  OE2   TYPE= O2    CHARge= -0.8188   END   ! 0
ATOM  C     TYPE= C     CHARge=  0.5366   END   ! 0
ATOM  O     TYPE= O     CHARge= -0.5819   END   ! 0
BOND  CB    CA   
BOND  CG    CB   
BOND  CD    CG   
BOND  OE2   CD   
BOND  N     HN   
BOND  N     CA   
BOND  C     CA   
BOND  CA    HA   
BOND  CB    HB1  
BOND  CB    HB2  
BOND  CG    HG1  
BOND  CG    HG2  
BOND  O     C    
BOND  CD    OE1  

IMPROPER CG  OE1  CD  OE2

DONOR HN N   
ACCEPTOR OE1 CD   
ACCEPTOR OE2 CD   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3471 124.4500  180.0000 113.9900  0.9961
IC -C   N    CA   C     1.3471 124.4500  180.0000 107.2700  1.5216
IC N    CA   C    +N    1.4512 107.2700  180.0000 117.2500  1.3501
IC +N   CA   *C   O     1.3501 117.2500  180.0000 121.0700  1.2306
IC CA   C    +N   +CA   1.5216 117.2500  180.0000 124.3000  1.4530
IC N    C    *CA  CB    1.4512 107.2700  121.9000 111.7100  1.5516
IC N    C    *CA  HA    1.4512 107.2700 -118.0600 107.2600  1.0828
IC N    CA   CB   CG    1.4512 111.0400  180.0000 115.6900  1.5557
IC CG   CA   *CB  HB1   1.5557 115.6900  121.2200 108.1600  1.1145
IC CG   CA   *CB  HB2   1.5557 115.6900 -123.6500 109.8100  1.1131
IC CA   CB   CG   CD    1.5516 115.6900  180.0000 115.7300  1.5307
IC CD   CB   *CG  HG1   1.5307 115.7300  117.3800 109.5000  1.1053
IC CD   CB   *CG  HG2   1.5307 115.7300 -121.9600 111.0000  1.1081
IC CB   CG   CD   OE1   1.5557 115.7300  180.0000 114.9900  1.2590
IC OE1  CG   *CD  OE2   1.2590 114.9900 -179.1000 120.0800  1.2532

!!! PATCH FIRST NGLU LAST CGLU

END

!-------------------------------------------------------------

RESI  GLH  !          0.00
ATOM  N     TYPE= N     CHARge= -0.4157   END   ! 0  !     |                       
ATOM  HN    TYPE= H     CHARge=  0.2719   END   ! 0  !  HN-N                       
ATOM  CA    TYPE= CT    CHARge=  0.0145   END   ! 0  !     |   HB1 HG1   OE1       
ATOM  HA    TYPE= H1    CHARge=  0.0779   END   ! 0  !     |   |   |    //         
ATOM  CB    TYPE= CT    CHARge= -0.0071   END   ! 0  !  HA-CA--CB--CG--CD          
ATOM  HB1   TYPE= HC    CHARge=  0.0256   END   ! 0  !     |   |   |    \          
ATOM  HB2   TYPE= HC    CHARge=  0.0256   END   ! 0  !     |   HB2 HG2   OE2(-)    
ATOM  CG    TYPE= CT    CHARge= -0.0174   END   ! 0  !   O=C                       
ATOM  HG1   TYPE= HC    CHARge=  0.0430   END   ! 0  !     |                       
ATOM  HG2   TYPE= HC    CHARge=  0.0430   END   ! 0
ATOM  CD    TYPE= C     CHARge=  0.6801   END   ! 0
ATOM  OE1   TYPE= O     CHARge= -0.5838   END   ! 0
ATOM  OE2   TYPE= OH    CHARge= -0.6511   END   ! 0
ATOM  HE2   TYPE= HO    CHARge=  0.4641   END   ! 
ATOM  C     TYPE= C     CHARge=  0.5973   END   ! 0
ATOM  O     TYPE= O     CHARge= -0.5679   END   ! 0
BOND  CB    CA   
BOND  CG    CB   
BOND  CD    CG   
BOND  OE2   CD   
BOND  N     HN   
BOND  N     CA   
BOND  C     CA   
BOND  CA    HA   
BOND  CB    HB1  
BOND  CB    HB2  
BOND  CG    HG1  
BOND  CG    HG2  
BOND  O     C    
BOND  CD    OE1  
BOND  OE2   HE2  

IMPROPER CG  OE1  CD  OE2

DONOR HN N
DONOR HE2 OE2
ACCEPTOR OE1 CD   
ACCEPTOR OE2 CD   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3471 124.4500  180.0000 113.9900  0.9961
IC -C   N    CA   C     1.3471 124.4500  180.0000 107.2700  1.5216
IC N    CA   C    +N    1.4512 107.2700  180.0000 117.2500  1.3501
IC +N   CA   *C   O     1.3501 117.2500  180.0000 121.0700  1.2306
IC CA   C    +N   +CA   1.5216 117.2500  180.0000 124.3000  1.4530
IC N    C    *CA  CB    1.4512 107.2700  121.9000 111.7100  1.5516
IC N    C    *CA  HA    1.4512 107.2700 -118.0600 107.2600  1.0828
IC N    CA   CB   CG    1.4512 111.0400  180.0000 115.6900  1.5557
IC CG   CA   *CB  HB1   1.5557 115.6900  121.2200 108.1600  1.1145
IC CG   CA   *CB  HB2   1.5557 115.6900 -123.6500 109.8100  1.1131
IC CA   CB   CG   CD    1.5516 115.6900  180.0000 115.7300  1.5307
IC CD   CB   *CG  HG1   1.5307 115.7300  117.3800 109.5000  1.1053
IC CD   CB   *CG  HG2   1.5307 115.7300 -121.9600 111.0000  1.1081
IC CB   CG   CD   OE1   1.5557 115.7300  180.0000 114.9900  1.2590
IC OE1  CG   *CD  OE2   1.2590 114.9900 -179.1000 120.0800  1.2532

!!! PATCH FIRST NONE LAST NONE


END
!-------------------------------------------------------------

RESI  GLY  !          0.00
GROUP                         !     |       
ATOM  N     TYPE= N     CHARge= -0.4157   END   ! 0     !     N-H     
ATOM  HN    TYPE= H     CHARge=  0.2719   END   ! 0     !     |       
ATOM  CA    TYPE= CT    CHARge= -0.0252   END   ! 0     !     |       
ATOM  HA1   TYPE= H1    CHARge=  0.0698   END   ! 0     ! HA1-CA-HA2  
ATOM  HA2   TYPE= H1    CHARge=  0.0698   END   ! 0     !     |       
ATOM  C     TYPE= C     CHARge=  0.5973   END   ! 0     !     |       
ATOM  O     TYPE= O     CHARge= -0.5679   END   ! 0     !     C=O     
                              !     |       
BOND  N     HN   
BOND  N     CA   
BOND  C     CA   
BOND  CA    HA1  
BOND  CA    HA2  
BOND  O     C    


DONOR HN N   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3475 122.8200  180.0000 115.6200  0.9992
IC -C   N    CA   C     1.3475 122.8200  180.0000 108.9400  1.4971
IC N    CA   C    +N    1.4553 108.9400  180.0000 117.6000  1.3479
IC +N   CA   *C   O     1.3479 117.6000  180.0000 120.8500  1.2289
IC CA   C    +N   +CA   1.4971 117.6000  180.0000 124.0800  1.4560
IC N    C    *CA  HA1   1.4553 108.9400  117.8600 108.0300  1.0814
IC N    C    *CA  HA2   1.4553 108.9400 -118.1200 107.9500  1.0817

!!! PATCH FIRST NGLY LAST CGLY



END
!-------------------------------------------------------------

RESI  HID  !          0.00  ! neutral HIS, proton on ND1
GROUP   
ATOM  N     TYPE= N     CHARge= -0.4157   END   !   !     |          HD1    HE1  
ATOM  HN    TYPE= H     CHARge=  0.2719   END   !   !  HN-N           |     /    
ATOM  CA    TYPE= CT    CHARge=  0.0188   END   !   !     |   HB1    ND1--CE1    
ATOM  HA    TYPE= H1    CHARge=  0.0881   END   !   !     |   |     /      ||    
ATOM  ND1   TYPE= NA    CHARge= -0.3811   END   !   !  HA-CA--CB--CG       ||    
ATOM  HD1   TYPE= H     CHARge=  0.3649   END   !   !     |   |     \\     ||    
ATOM  CG    TYPE= CC    CHARge= -0.0266   END   !   !     |   HB2    CD2--NE2    
ATOM  CB    TYPE= CT    CHARge= -0.0462   END   !   !   O=C           |          
ATOM  HB1   TYPE= HC    CHARge=  0.0402   END   !   !     |          HD2         
ATOM  HB2   TYPE= HC    CHARge=  0.0402   END   ! 
ATOM  NE2   TYPE= NB    CHARge= -0.5727   END   ! 
ATOM  CD2   TYPE= CV    CHARge=  0.1292   END   ! 
ATOM  HD2   TYPE= H4    CHARge=  0.1147   END   ! 
ATOM  CE1   TYPE= CR    CHARge=  0.2057   END   ! 
ATOM  HE1   TYPE= H5    CHARge=  0.1392   END   ! 
ATOM  C     TYPE= C     CHARge=  0.5973   END   ! 
ATOM  O     TYPE= O     CHARge= -0.5679   END   ! 
BOND  CB    CA   
BOND  CG    CB   
BOND  ND1   CG   
BOND  CE1   ND1  
BOND  NE2   CD2  
BOND  N     HN   
BOND  N     CA   
BOND  C     CA   
BOND  CA    HA   
BOND  CB    HB1  
BOND  CB    HB2  
BOND  ND1   HD1  
BOND  CD2   HD2  
BOND  CE1   HE1  
BOND  O     C    
BOND  CG    CD2  
BOND  CE1   NE2  

IMPROPER CG  CE1  ND1 HD1
IMPROPER CG  NE2  CD2 HD2
IMPROPER ND1 NE2  CE1 HE1
IMPROPER ND1 CD2  CG  CB

DONOR HN N   
DONOR HD1 ND1   
ACCEPTOR NE2  CD2
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3475 123.2700  180.0000 115.2100  0.9988
IC -C   N    CA   C     1.3475 123.2700  180.0000 107.7000  1.5166
IC N    CA   C    N    1.4521 107.7000  180.0000 117.5700  1.3509
IC +N   CA   *C   O     1.3509 117.5700  180.0000 120.2400  1.2273
IC CA   C    +N   +CA   1.5166 117.5700  180.0000 123.7200  1.4545
IC N    C    *CA  CB    1.4521 107.7000  122.4600 109.9900  1.5519
IC N    C    *CA  HA    1.4521 107.7000 -117.4900 107.3700  1.0830
IC N    CA   CB   CG    1.4521 112.1200  180.0000 114.0500  1.5041
IC CG   CA   *CB  HB1   1.5041 114.0500  121.1700 109.0100  1.1118
IC CG   CA   *CB  HB2   1.5041 114.0500 -122.3600 109.5300  1.1121
IC CA   CB   CG   ND1   1.5519 114.0500   90.0000 124.1000  1.3783
IC ND1  CB   *CG  CD2   1.3783 124.1000 -171.2900 129.6000  1.3597
IC CB   CG   ND1  CE1   1.5041 124.1000 -173.2100 107.0300  1.3549
IC CB   CG   CD2  NE2   1.5041 129.6000  171.9900 110.0300  1.3817
IC NE2  ND1  *CE1 HE1   1.3166 111.6300 -179.6300 123.8900  1.0932
IC CE1  CG   *ND1 HD1   1.3549 107.0300 -174.6500 126.2600  1.0005
IC NE2  CG   *CD2 HD2   1.3817 110.0300 -177.8500 129.6300  1.0834

!!! PATCH FIRST NHID LAST CHID


END

!-------------------------------------------------------------

RESI  HIS  !          0.00  ! neutral HIS, proton on ND1, same as HID, for convenience (MN)
GROUP   
ATOM  N     TYPE= N     CHARge= -0.4157   END   !   !     |          HD1    HE1  
ATOM  HN    TYPE= H     CHARge=  0.2719   END   !   !  HN-N           |     /    
ATOM  CA    TYPE= CT    CHARge=  0.0188   END   !   !     |   HB1    ND1--CE1    
ATOM  HA    TYPE= H1    CHARge=  0.0881   END   !   !     |   |     /      ||    
ATOM  ND1   TYPE= NA    CHARge= -0.3811   END   !   !  HA-CA--CB--CG       ||    
ATOM  HD1   TYPE= H     CHARge=  0.3649   END   !   !     |   |     \\     ||    
ATOM  CG    TYPE= CC    CHARge= -0.0266   END   !   !     |   HB2    CD2--NE2    
ATOM  CB    TYPE= CT    CHARge= -0.0462   END   !   !   O=C           |          
ATOM  HB1   TYPE= HC    CHARge=  0.0402   END   !   !     |          HD2         
ATOM  HB2   TYPE= HC    CHARge=  0.0402   END   ! 
ATOM  NE2   TYPE= NB    CHARge= -0.5727   END   ! 
ATOM  CD2   TYPE= CV    CHARge=  0.1292   END   ! 
ATOM  HD2   TYPE= H4    CHARge=  0.1147   END   ! 
ATOM  CE1   TYPE= CR    CHARge=  0.2057   END   ! 
ATOM  HE1   TYPE= H5    CHARge=  0.1392   END   ! 
ATOM  C     TYPE= C     CHARge=  0.5973   END   ! 
ATOM  O     TYPE= O     CHARge= -0.5679   END   ! 
BOND  CB    CA   
BOND  CG    CB   
BOND  ND1   CG   
BOND  CE1   ND1  
BOND  NE2   CD2  
BOND  N     HN   
BOND  N     CA   
BOND  C     CA   
BOND  CA    HA   
BOND  CB    HB1  
BOND  CB    HB2  
BOND  ND1   HD1  
BOND  CD2   HD2  
BOND  CE1   HE1  
BOND  O     C    
BOND  CG    CD2  
BOND  CE1   NE2  

IMPROPER CG  CE1  ND1 HD1
IMPROPER CG  NE2  CD2 HD2
IMPROPER ND1 NE2  CE1 HE1
IMPROPER ND1 CD2  CG  CB

DONOR HN N   
DONOR HD1 ND1   
ACCEPTOR NE2  CD2
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3475 123.2700  180.0000 115.2100  0.9988
IC -C   N    CA   C     1.3475 123.2700  180.0000 107.7000  1.5166
IC N    CA   C    +N    1.4521 107.7000  180.0000 117.5700  1.3509
IC +N   CA   *C   O     1.3509 117.5700  180.0000 120.2400  1.2273
IC CA   C    +N   +CA   1.5166 117.5700  180.0000 123.7200  1.4545
IC N    C    *CA  CB    1.4521 107.7000  122.4600 109.9900  1.5519
IC N    C    *CA  HA    1.4521 107.7000 -117.4900 107.3700  1.0830
IC N    CA   CB   CG    1.4521 112.1200  180.0000 114.0500  1.5041
IC CG   CA   *CB  HB1   1.5041 114.0500  121.1700 109.0100  1.1118
IC CG   CA   *CB  HB2   1.5041 114.0500 -122.3600 109.5300  1.1121
IC CA   CB   CG   ND1   1.5519 114.0500   90.0000 124.1000  1.3783
IC ND1  CB   *CG  CD2   1.3783 124.1000 -171.2900 129.6000  1.3597
IC CB   CG   ND1  CE1   1.5041 124.1000 -173.2100 107.0300  1.3549
IC CB   CG   CD2  NE2   1.5041 129.6000  171.9900 110.0300  1.3817
IC NE2  ND1  *CE1 HE1   1.3166 111.6300 -179.6300 123.8900  1.0932
IC CE1  CG   *ND1 HD1   1.3549 107.0300 -174.6500 126.2600  1.0005
IC NE2  CG   *CD2 HD2   1.3817 110.0300 -177.8500 129.6300  1.0834

!!! PATCH FIRST NHID LAST CHID


END



!-------------------------------------------------------------

RESI  HIE  !          0.00  ! neutral His, proton on NE2
GROUP   
ATOM  N     TYPE= N     CHARge= -0.4157   END   ! 70      !     |                 HE1  
ATOM  HN    TYPE= H     CHARge=  0.2719   END   ! 90 	!  HN-N             __  /    
ATOM  CA    TYPE= CT    CHARge= -0.0581   END   ! 10 	!     |   HB1    ND1--CE1    
ATOM  HA    TYPE= H1    CHARge=  0.1360   END   ! 00 	!     |   |     /      |     
ATOM  NE2   TYPE= NA    CHARge= -0.2795   END   ! 50 	!  HA-CA--CB--CG       |     
ATOM  HE2   TYPE= H     CHARge=  0.3339   END   ! 90 	!     |   |     \\     |     
ATOM  CD2   TYPE= CW    CHARge= -0.2207   END   ! 70 	!     |   HB2    CD2--NE2    
ATOM  HD2   TYPE= H4    CHARge=  0.1862   END   ! 20 	!   O=C           |     \    
ATOM  ND1   TYPE= NB    CHARge= -0.5432   END   ! 20      !     |          HD2    HE2  
ATOM  CG    TYPE= CC    CHARge=  0.1868   END   ! 80
ATOM  CE1   TYPE= CR    CHARge=  0.1635   END   ! 50
ATOM  HE1   TYPE= H5    CHARge=  0.1435   END   ! 50
ATOM  CB    TYPE= CT    CHARge= -0.0074   END   ! 40
ATOM  HB1   TYPE= HC    CHARge=  0.0367   END   ! 70
ATOM  HB2   TYPE= HC    CHARge=  0.0367   END   ! 70
ATOM  C     TYPE= C     CHARge=  0.5973   END   ! 30
ATOM  O     TYPE= O     CHARge= -0.5679   END   ! 90
BOND  CB    CA   
BOND  CG    CB   
BOND  ND1   CG   
BOND  NE2   CD2  
BOND  N     HN   
BOND  N     CA   
BOND  C     CA   
BOND  NE2   CE1  
BOND  CA    HA   
BOND  CB    HB1  
BOND  CB    HB2  
BOND  NE2   HE2  
BOND  CD2   HD2  
BOND  CE1   HE1  
BOND  O     C    
BOND  CD2   CG   
BOND  CE1   ND1  

IMPROPER CE1 CD2  NE2 HE2
IMPROPER CG  NE2  CD2 HD2
IMPROPER ND1 NE2  CE1 HE1
IMPROPER ND1 CD2  CG  CB

DONOR HN N   
DONOR HE2 NE2   
ACCEPTOR ND1 CG
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3472 124.1600  180.0000 114.3600  0.9991
IC -C   N    CA   C     1.3472 124.1600  180.0000 106.4300  1.5166
IC N    CA   C    +N    1.4532 106.4300  180.0000 116.9700  1.3446
IC +N   CA   *C   O     1.3446 116.9700  180.0000 120.6800  1.2290
IC CA   C    +N   +CA   1.5166 116.9700  180.0000 124.9500  1.4505
IC N    C    *CA  CB    1.4532 106.4300  123.5200 111.6700  1.5578
IC N    C    *CA  HA    1.4532 106.4300 -116.4900 107.0800  1.0833
IC N    CA   CB   CG    1.4532 112.8200  180.0000 116.9400  1.5109
IC CG   CA   *CB  HB1   1.5109 116.9400  119.8000 107.9100  1.1114
IC CG   CA   *CB  HB2   1.5109 116.9400 -124.0400 109.5000  1.1101
IC CA   CB   CG   ND1   1.5578 116.9400   90.0000 120.1700  1.3859
IC ND1  CB   *CG  CD2   1.3859 120.1700 -178.2600 129.7100  1.3596
IC CB   CG   ND1  CE1   1.5109 120.1700 -179.2000 105.2000  1.3170
IC CB   CG   CD2  NE2   1.5109 129.7100  178.6600 105.8000  1.3782
IC NE2  ND1  *CE1 HE1   1.3539 111.7600  179.6900 124.5800  1.0929
IC CE1  CD2  *NE2 HE2   1.3539 107.1500 -178.6900 125.8600  0.9996
IC NE2  CG   *CD2 HD2   1.3782 105.8000 -179.3500 129.8900  1.0809

!!! PATCH FIRST NHIE LAST CHIE

END
!-------------------------------------------------------------

RESI  HIP  !          1.00  ! Protonated His
GROUP   
ATOM  N     TYPE= N     CHARge= -0.3479   END   ! 0  !     |          HD1    HE1 
ATOM  HN    TYPE= H     CHARge=  0.2747   END   ! 0  !  HN-N           |     /   
ATOM  CA    TYPE= CT    CHARge= -0.1354   END   ! 0  !     |   HB1    ND1--CE1   
ATOM  HA    TYPE= H1    CHARge=  0.1212   END   ! 0  !     |   |     /      ||   
ATOM  ND1   TYPE= NA    CHARge= -0.1513   END   ! 0  !  HA-CA--CB--CG       ||   
ATOM  HD1   TYPE= H     CHARge=  0.3866   END   ! 0  !     |   |     \\     ||   
ATOM  NE2   TYPE= NA    CHARge= -0.1718   END   ! 0  !     |   HB2    CD2--NE2(+)
ATOM  HE2   TYPE= H     CHARge=  0.3911   END   ! 0  !   O=C           |     \   
ATOM  CE1   TYPE= CR    CHARge= -0.0170   END   ! 0  !     |          HD2    HE2 
ATOM  HE1   TYPE= H5    CHARge=  0.2681   END   ! 0
ATOM  CD2   TYPE= CW    CHARge= -0.1141   END   ! 0
ATOM  HD2   TYPE= H4    CHARge=  0.2317   END   ! 0
ATOM  CG    TYPE= CC    CHARge= -0.0012   END   ! 0
ATOM  CB    TYPE= CT    CHARge= -0.0414   END   ! 0
ATOM  HB1   TYPE= HC    CHARge=  0.0810   END   ! 0
ATOM  HB2   TYPE= HC    CHARge=  0.0810   END   ! 0
ATOM  C     TYPE= C     CHARge=  0.7341   END   ! 0
ATOM  O     TYPE= O     CHARge= -0.5894   END   ! 0
BOND  CB    CA   
BOND  CG    CB   
BOND  ND1   CG   
BOND  CE1   ND1  
BOND  NE2   CD2  
BOND  N     HN   
BOND  N     CA   
BOND  C     CA   
BOND  CA    HA   
BOND  CB    HB1  
BOND  CB    HB2  
BOND  ND1   HD1  
BOND  NE2   HE2  
BOND  CD2   HD2  
BOND  CE1   HE1  
BOND  O     C    
BOND  CD2   CG   
BOND  NE2   CE1  

IMPROPER CG   CE1  ND1  HD1
IMPROPER CE1  CD2  NE2  HE2
IMPROPER CG   NE2  CD2  HD2
IMPROPER ND1  NE2  CE1  HE1
IMPROPER ND1  CD2  CG   CB

DONOR HN N   
DONOR HD1 ND1   
DONOR HE2 NE2   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3489 123.9300  180.0000 118.8000  1.0041
IC -C   N    CA   C     1.3489 123.9300  180.0000 112.0300  1.5225
IC N    CA   C    +N    1.4548 112.0300  180.0000 116.4900  1.3464
IC +N   CA   *C   O     1.3464 116.4900  180.0000 121.2000  1.2284
IC CA   C    +N   +CA   1.5225 116.4900  180.0000 124.2400  1.4521
IC N    C    *CA  CB    1.4548 112.0300  125.1300 109.3800  1.5533
IC N    C    *CA  HA    1.4548 112.0300 -119.2000 106.7200  1.0832
IC N    CA   CB   CG    1.4548 112.2500  180.0000 114.1800  1.5168
IC CG   CA   *CB  HB1   1.5168 114.1800  122.5000 108.9900  1.1116
IC CG   CA   *CB  HB2   1.5168 114.1800 -121.5100 108.9700  1.1132
IC CA   CB   CG   ND1   1.5533 114.1800   90.0000 122.9400  1.3718
IC ND1  CB   *CG  CD2   1.3718 122.9400 -165.2600 128.9300  1.3549
IC CB   CG   ND1  CE1   1.5168 122.9400 -167.6200 108.9000  1.3262
IC CB   CG   CD2  NE2   1.5168 128.9300  167.1300 106.9300  1.3727
IC NE2  ND1  *CE1 HE1   1.3256 108.5000  178.3900 125.7600  1.0799
IC CE1  CD2  *NE2 HE2   1.3256 108.8200 -172.9400 125.5200  1.0020
IC CE1  CG   *ND1 HD1   1.3262 108.9000  171.4900 126.0900  1.0018
IC NE2  CG   *CD2 HD2   1.3727 106.9300 -174.4900 128.4100  1.0867

!!! PATCH FIRST NHIP LAST CHIP


END
!-------------------------------------------------------------

RESI  ILE  !          0.00
GROUP   
ATOM  N     TYPE= N     CHARge= -0.4157   END   ! 0  !     |    HG21 HG22     
ATOM  HN    TYPE= H     CHARge=  0.2719   END   ! 0  !  HN-N      | /         
ATOM  CA    TYPE= CT    CHARge= -0.0597   END   ! 0  !     |     CG2--HG23    
ATOM  HA    TYPE= H1    CHARge=  0.0869   END   ! 0  !     |    /             
ATOM  CB    TYPE= CT    CHARge=  0.1303   END   ! 0  !  HA-CA--CB-HB    HD1   
ATOM  HB    TYPE= HC    CHARge=  0.0187   END   ! 0  !     |    \       /     
ATOM  CG2   TYPE= CT    CHARge= -0.3204   END   ! 0  !     |     CG1--CD--HD2 
ATOM  HG21  TYPE= HC    CHARge=  0.0882   END   ! 0  !   O=C    / \     \     
ATOM  HG22  TYPE= HC    CHARge=  0.0882   END   ! 0  !     | HG11 HG12  HD3   
ATOM  HG23  TYPE= HC    CHARge=  0.0882   END   ! 0
ATOM  CG1   TYPE= CT    CHARge= -0.0430   END   ! 0
ATOM  HG11  TYPE= HC    CHARge=  0.0236   END   ! 0
ATOM  HG12  TYPE= HC    CHARge=  0.0236   END   ! 0
ATOM  CD    TYPE= CT    CHARge= -0.0660   END   ! 0
ATOM  HD1   TYPE= HC    CHARge=  0.0186   END   ! 0
ATOM  HD2   TYPE= HC    CHARge=  0.0186   END   ! 0
ATOM  HD3   TYPE= HC    CHARge=  0.0186   END   ! 0
ATOM  C     TYPE= C     CHARge=  0.5973   END   ! 0
ATOM  O     TYPE= O     CHARge= -0.5679   END   ! 0
BOND  CB    CA   
BOND  CG1   CB   
BOND  CG2   CB   
BOND  CD    CG1  
BOND  N     HN   
BOND  N     CA   
BOND  C     CA   
BOND  CA    HA   
BOND  CB    HB   
BOND  CG1   HG11 
BOND  CG1   HG12 
BOND  CG2   HG21 
BOND  CG2   HG22 
BOND  CG2   HG23 
BOND  CD    HD1  
BOND  CD    HD2  
BOND  CD    HD3  
BOND  O     C    


DONOR HN N   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3470 124.1600  180.0000 114.1900  0.9978
IC -C   N    CA   C     1.3470 124.1600  180.0000 106.3500  1.5190
IC N    CA   C    +N    1.4542 106.3500  180.0000 117.9700  1.3465
IC +N   CA   *C   O     1.3465 117.9700  180.0000 120.5900  1.2300
IC CA   C    +N   +CA   1.5190 117.9700  180.0000 124.2100  1.4467
IC N    C    *CA  CB    1.4542 106.3500  124.2200 112.9300  1.5681
IC N    C    *CA  HA    1.4542 106.3500 -115.6300 106.8100  1.0826
IC N    CA   CB   CG1   1.4542 112.7900  180.0000 113.6300  1.5498
IC CG1  CA   *CB  HB    1.5498 113.6300  114.5500 104.4800  1.1195
IC CG1  CA   *CB  CG2   1.5498 113.6300 -130.0400 113.9300  1.5452
IC CA   CB   CG2  HG21  1.5681 113.9300 -171.3000 110.6100  1.1100
IC HG21 CB   *CG2 HG22  1.1100 110.6100  119.3500 110.9000  1.1102
IC HG21 CB   *CG2 HG23  1.1100 110.6100 -120.0900 110.9700  1.1105
IC CA   CB   CG1  CD    1.5681 113.6300  180.0000 114.0900  1.5381
IC CD   CB   *CG1 HG11  1.5381 114.0900  122.3600 109.7800  1.1130
IC CD   CB   *CG1 HG12  1.5381 114.0900 -120.5900 108.8900  1.1141
IC CB   CG1  CD   HD1   1.5498 114.0900 -176.7800 110.3100  1.1115
IC HD1  CG1  *CD  HD2   1.1115 110.3100  119.7500 110.6500  1.1113
IC HD1  CG1  *CD  HD3   1.1115 110.3100 -119.7000 111.0200  1.1103

!!! PATCH FIRST NILE LAST CILE


END
!-------------------------------------------------------------

RESI  LEU  !          0.00
GROUP   
ATOM  N     TYPE= N     CHARge= -0.4157   END   !     !     |        HD11 HD12  
ATOM  HN    TYPE= H     CHARge=  0.2719   END   !     !  HN-N          | /      
ATOM  CA    TYPE= CT    CHARge= -0.0518   END   !     !     |   HB1   CD1--HD13 
ATOM  HA    TYPE= H1    CHARge=  0.0922   END   !     !     |   |    /          
ATOM  CB    TYPE= CT    CHARge= -0.1102   END   !     !  HA-CA--CB--CG-HG       
ATOM  HB1   TYPE= HC    CHARge=  0.0457   END   !     !     |   |    \          
ATOM  HB2   TYPE= HC    CHARge=  0.0457   END   !     !     |   HB2   CD2--HD23 
ATOM  CG    TYPE= CT    CHARge=  0.3531   END   !     !   O=C          | \      
ATOM  HG    TYPE= HC    CHARge= -0.0361   END   !     !     |        HD21 HD22  
ATOM  CD1   TYPE= CT    CHARge= -0.4121   END   ! 
ATOM  HD11  TYPE= HC    CHARge=  0.1000   END   ! 
ATOM  HD12  TYPE= HC    CHARge=  0.1000   END   ! 
ATOM  HD13  TYPE= HC    CHARge=  0.1000   END   ! 
ATOM  CD2   TYPE= CT    CHARge= -0.4121   END   ! 
ATOM  HD21  TYPE= HC    CHARge=  0.1000   END   ! 
ATOM  HD22  TYPE= HC    CHARge=  0.1000   END   ! 
ATOM  HD23  TYPE= HC    CHARge=  0.1000   END   ! 
ATOM  C     TYPE= C     CHARge=  0.5973   END   ! 
ATOM  O     TYPE= O     CHARge= -0.5679   END   ! 
BOND  CB    CA   
BOND  CG    CB   
BOND  CD1   CG   
BOND  CD2   CG   
BOND  N     HN   
BOND  N     CA   
BOND  C     CA   
BOND  CA    HA   
BOND  CB    HB1  
BOND  CB    HB2  
BOND  CG    HG   
BOND  CD1   HD11 
BOND  CD1   HD12 
BOND  CD1   HD13 
BOND  CD2   HD21 
BOND  CD2   HD22 
BOND  CD2   HD23 
BOND  O     C    


DONOR HN N   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3474 124.3100  180.0000 114.2600  0.9979
IC -C   N    CA   C     1.3474 124.3100  180.0000 106.0500  1.5184
IC N    CA   C    +N    1.4508 106.0500  180.0000 117.9300  1.3463
IC +N   CA   *C   O     1.3463 117.9300  180.0000 120.5600  1.2299
IC CA   C    +N   +CA   1.5184 117.9300  180.0000 124.2600  1.4467
IC N    C    *CA  CB    1.4508 106.0500  121.5200 112.1200  1.5543
IC N    C    *CA  HA    1.4508 106.0500 -116.5000 107.5700  1.0824
IC N    CA   CB   CG    1.4508 111.1900  180.0000 117.4600  1.5472
IC CG   CA   *CB  HB1   1.5472 117.4600  120.9800 107.1700  1.1145
IC CG   CA   *CB  HB2   1.5472 117.4600 -124.6700 108.9800  1.1126
IC CA   CB   CG   CD1   1.5543 117.4600  180.0000 110.4800  1.5361
IC CD1  CB   *CG  CD2   1.5361 110.4800 -123.7500 112.5700  1.5360
IC CD1  CD2  *CG  HG    1.5361 110.2600 -116.6300 108.0200  1.1168
IC CB   CG   CD1  HD11  1.5472 110.4800  177.3300 110.5400  1.1111
IC HD11 CG   *CD1 HD12  1.1111 110.5400  119.9600 110.6200  1.1112
IC HD11 CG   *CD1 HD13  1.1111 110.5400 -119.8500 110.6900  1.1108
IC CB   CG   CD2  HD21  1.5472 112.5700  178.9600 110.3200  1.1116
IC HD21 CG   *CD2 HD22  1.1116 110.3200  119.7100 111.6900  1.1086
IC HD21 CG   *CD2 HD23  1.1116 110.3200 -119.6100 110.4900  1.1115

!!! PATCH FIRST NLEU LAST CLEU



END
!-------------------------------------------------------------

RESI  LYS  !          1.00
GROUP   
ATOM  N     TYPE= N     CHARge= -0.3479   END   !      !     |                             
ATOM  HN    TYPE= H     CHARge=  0.2747   END   !      !  HN-N                             
ATOM  CA    TYPE= CT    CHARge= -0.2400   END   !      !     |   HB1 HG1 HD1 HE1    HZ1    
ATOM  HA    TYPE= H1    CHARge=  0.1426   END   !      !     |   |   |   |   |     /       
ATOM  CB    TYPE= CT    CHARge= -0.0094   END   !      !  HA-CA--CB--CG--CD--CE--NZ--HZ2   
ATOM  HB1   TYPE= HC    CHARge=  0.0362   END   !      !     |   |   |   |   |     \       
ATOM  HB2   TYPE= HC    CHARge=  0.0362   END   !      !     |   HB2 HG2 HD2 HE2    HZ3    
ATOM  CG    TYPE= CT    CHARge=  0.0187   END   !      !   O=C                             
ATOM  HG1   TYPE= HC    CHARge=  0.0103   END   !      !     |                             
ATOM  HG2   TYPE= HC    CHARge=  0.0103   END   ! 
ATOM  CD    TYPE= CT    CHARge= -0.0479   END   ! 
ATOM  HD1   TYPE= HC    CHARge=  0.0621   END   ! 
ATOM  HD2   TYPE= HC    CHARge=  0.0621   END   ! 
ATOM  CE    TYPE= CT    CHARge= -0.0143   END   ! 
ATOM  HE1   TYPE= HP    CHARge=  0.1135   END   ! 
ATOM  HE2   TYPE= HP    CHARge=  0.1135   END   ! 
ATOM  NZ    TYPE= N3    CHARge= -0.3854   END   ! 
ATOM  HZ1   TYPE= H     CHARge=  0.3400   END   ! 
ATOM  HZ2   TYPE= H     CHARge=  0.3400   END   ! 
ATOM  HZ3   TYPE= H     CHARge=  0.3400   END   ! 
ATOM  C     TYPE= C     CHARge=  0.7341   END   ! 
ATOM  O     TYPE= O     CHARge= -0.5894   END   ! 
BOND  CB    CA   
BOND  CG    CB   
BOND  CD    CG   
BOND  CE    CD   
BOND  NZ    CE   
BOND  N     HN   
BOND  N     CA   
BOND  C     CA   
BOND  CA    HA   
BOND  CB    HB1  
BOND  CB    HB2  
BOND  CG    HG1  
BOND  CG    HG2  
BOND  CD    HD1  
BOND  CD    HD2  
BOND  CE    HE1  
BOND  CE    HE2  
BOND  O     C    
BOND  NZ    HZ1  
BOND  NZ    HZ2  
BOND  NZ    HZ3  


DONOR HN N   
DONOR HZ1 NZ   
DONOR HZ2 NZ   
DONOR HZ3 NZ   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3482 123.5700  180.0000 115.1100  0.9988
IC -C   N    CA   C     1.3482 123.5700  180.0000 107.2900  1.5187
IC N    CA   C    +N    1.4504 107.2900  180.0000 117.2700  1.3478
IC +N   CA   *C   O     1.3478 117.2700  180.0000 120.7900  1.2277
IC CA   C    +N   +CA   1.5187 117.2700  180.0000 124.9100  1.4487
IC N    C    *CA  CB    1.4504 107.2900  122.2300 111.3600  1.5568
IC N    C    *CA  HA    1.4504 107.2900 -116.8800 107.3600  1.0833
IC N    CA   CB   CG    1.4504 111.4700  180.0000 115.7600  1.5435
IC CG   CA   *CB  HB1   1.5435 115.7600  120.9000 107.1100  1.1146
IC CG   CA   *CB  HB2   1.5435 115.7600 -124.4800 108.9900  1.1131
IC CA   CB   CG   CD    1.5568 115.7600  180.0000 113.2800  1.5397
IC CD   CB   *CG  HG1   1.5397 113.2800  120.7400 109.1000  1.1138
IC CD   CB   *CG  HG2   1.5397 113.2800 -122.3400 108.9900  1.1143
IC CB   CG   CD   CE    1.5435 113.2800  180.0000 112.3300  1.5350
IC CE   CG   *CD  HD1   1.5350 112.3300  122.2500 108.4100  1.1141
IC CE   CG   *CD  HD2   1.5350 112.3300 -121.5900 108.1300  1.1146
IC CG   CD   CE   NZ    1.5397 112.3300  180.0000 110.4600  1.4604
IC NZ   CD   *CE  HE1   1.4604 110.4600  119.9100 110.5100  1.1128
IC NZ   CD   *CE  HE2   1.4604 110.4600 -120.0200 110.5700  1.1123
IC CD   CE   NZ   HZ1   1.5350 110.4600  179.9200 110.0200  1.0404
IC HZ1  CE   *NZ  HZ2   1.0404 110.0200  120.2700 109.5000  1.0402
IC HZ1  CE   *NZ  HZ3   1.0404 110.0200 -120.1300 109.4000  1.0401

!!! PATCH FIRST NLYS LAST CLYS


END
!-------------------------------------------------------------

RESI  MET  !          0.00
GROUP   
ATOM  N     TYPE= N     CHARge= -0.4157   END   !    !     |                        
ATOM  HN    TYPE= H     CHARge=  0.2719   END   !    !  HN-N                        
ATOM  CA    TYPE= CT    CHARge= -0.0237   END   !    !     |   HB1 HG1     HE1      
ATOM  HA    TYPE= H1    CHARge=  0.0880   END   !    !     |   |   |       |        
ATOM  CB    TYPE= CT    CHARge=  0.0342   END   !    !  HA-CA--CB--CG--SD--CE--HE3  
ATOM  HB1   TYPE= HC    CHARge=  0.0241   END   !    !     |   |   |       |        
ATOM  HB2   TYPE= HC    CHARge=  0.0241   END   !    !     |   HB2 HG2     HE2      
ATOM  CG    TYPE= CT    CHARge=  0.0018   END   !    !   O=C                        
ATOM  HG1   TYPE= H1    CHARge=  0.0440   END   !    !     |                        
ATOM  HG2   TYPE= H1    CHARge=  0.0440   END   ! 
ATOM  SD    TYPE= S     CHARge= -0.2737   END   ! 
ATOM  CE    TYPE= CT    CHARge= -0.0536   END   ! 
ATOM  HE1   TYPE= H1    CHARge=  0.0684   END   ! 
ATOM  HE2   TYPE= H1    CHARge=  0.0684   END   ! 
ATOM  HE3   TYPE= H1    CHARge=  0.0684   END   ! 
ATOM  C     TYPE= C     CHARge=  0.5973   END   ! 
ATOM  O     TYPE= O     CHARge= -0.5679   END   ! 
BOND  CB    CA   
BOND  CG    CB   
BOND  SD    CG   
BOND  CE    SD   
BOND  N     HN   
BOND  N     CA   
BOND  C     CA   
BOND  CA    HA   
BOND  CB    HB1  
BOND  CB    HB2  
BOND  CG    HG1  
BOND  CG    HG2  
BOND  CE    HE1  
BOND  CE    HE2  
BOND  CE    HE3  
BOND  O     C    


DONOR HN N   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3478 124.2100  180.0000 114.3900  0.9978
IC -C   N    CA   C     1.3478 124.2100  180.0000 106.3100  1.5195
IC N    CA   C    +N    1.4510 106.3100  180.0000 117.7400  1.3471
IC +N   CA   *C   O     1.3471 117.7400  180.0000 120.6400  1.2288
IC CA   C    +N   +CA   1.5195 117.7400  180.0000 124.5200  1.4471
IC N    C    *CA  CB    1.4510 106.3100  121.6200 111.8800  1.5546
IC N    C    *CA  HA    1.4510 106.3100 -116.9800 107.5700  1.0832
IC N    CA   CB   CG    1.4510 111.2500  180.0000 115.9200  1.5460
IC CG   CA   *CB  HB1   1.5460 115.9200  120.5600 106.9000  1.1153
IC CG   CA   *CB  HB2   1.5460 115.9200 -124.8000 109.3800  1.1129
IC CA   CB   CG   SD    1.5546 115.9200  180.0000 110.2800  1.8219
IC SD   CB   *CG  HG1   1.8219 110.2800  120.5000 110.3400  1.1106
IC SD   CB   *CG  HG2   1.8219 110.2800 -121.1600 109.6400  1.1119
IC CB   CG   SD   CE    1.5460 110.2800  180.0000  98.9400  1.8206
IC CG   SD   CE   HE1   1.8219  98.9400 -179.4200 110.9100  1.1111
IC HE1  SD   *CE  HE2   1.1111 110.9100  119.9500 111.0300  1.1115
IC HE1  SD   *CE  HE3   1.1111 110.9100 -119.9500 111.0900  1.1112

!!! PATCH FIRST NMET LAST CMET


END
!-------------------------------------------------------------

RESI  PHE  !          0.00
GROUP   
ATOM  N     TYPE= N     CHARge= -0.4157   END   !     !     |        HD1  HE1       
ATOM  HN    TYPE= H     CHARge=  0.2719   END   !     !  HN-N         |    |        
ATOM  CA    TYPE= CT    CHARge= -0.0024   END   !     !     |   HB1  CD1--CE1       
ATOM  HA    TYPE= H1    CHARge=  0.0978   END   !     !     |   |    //     \\      
ATOM  CB    TYPE= CT    CHARge= -0.0343   END   !     !  HA-CA--CB--CG      CZ--HZ  
ATOM  HB1   TYPE= HC    CHARge=  0.0295   END   !     !     |   |    \  __  /       
ATOM  HB2   TYPE= HC    CHARge=  0.0295   END   !     !     |   HB2  CD2--CE2       
ATOM  CG    TYPE= CA    CHARge=  0.0118   END   !     !   O=C         |    |        
ATOM  CD1   TYPE= CA    CHARge= -0.1256   END   !     !     |        HD2  HE2       
ATOM  HD1   TYPE= HA    CHARge=  0.1330   END   !  
ATOM  CE1   TYPE= CA    CHARge= -0.1704   END   !  
ATOM  HE1   TYPE= HA    CHARge=  0.1430   END   !  
ATOM  CZ    TYPE= CA    CHARge= -0.1072   END   !  
ATOM  HZ    TYPE= HA    CHARge=  0.1297   END   !  
ATOM  CE2   TYPE= CA    CHARge= -0.1704   END   !  
ATOM  HE2   TYPE= HA    CHARge=  0.1430   END   !  
ATOM  CD2   TYPE= CA    CHARge= -0.1256   END   !  
ATOM  HD2   TYPE= HA    CHARge=  0.1330   END   !  
ATOM  C     TYPE= C     CHARge=  0.5973   END   !  
ATOM  O     TYPE= O     CHARge= -0.5679   END   !  
BOND  CB    CA   
BOND  CG    CB   
BOND  CD2   CG   
BOND  CE1   CD1  
BOND  CZ    CE2  
BOND  N     HN   
BOND  N     CA   
BOND  C     CA   
BOND  CA    HA   
BOND  CB    HB1  
BOND  CB    HB2  
BOND  CD1   HD1  
BOND  CD2   HD2  
BOND  CE1   HE1  
BOND  O     C    
BOND  CD1   CG   
BOND  CZ    CE1  
BOND  CE2   CD2  
BOND  CE2   HE2  
BOND  CZ    HZ   

IMPROPER CG   CE2  CD2  HD2
!IMPROPER CD2  CZ   CE2  HE2
IMPROPER CZ   CD2  CE2  HE2
IMPROPER CE1  CE2  CZ   HZ
IMPROPER CD1  CZ   CE1  HE1
IMPROPER CG   CE1  CD1  HD1
IMPROPER CD1  CD2  CG   CB

DONOR HN N   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3476 123.8900  180.0000 114.4700  0.9987
IC -C   N    CA   C     1.3476 123.8900  180.0000 106.3800  1.5229
IC N    CA   C    +N    1.4504 106.3800  180.0000 117.6500  1.3483
IC +N   CA   *C   O     1.3483 117.6500  180.0000 120.4900  1.2287
IC CA   C    +N   +CA   1.5229 117.6500  180.0000 124.1000  1.4523
IC N    C    *CA  CB    1.4504 106.3800  122.4900 112.4500  1.5594
IC N    C    *CA  HA    1.4504 106.3800 -115.6300 107.0500  1.0832
IC N    CA   CB   CG    1.4504 111.6300  180.0000 112.7600  1.5109
IC CG   CA   *CB  HB1   1.5109 112.7600  118.2700 109.1000  1.1119
IC CG   CA   *CB  HB2   1.5109 112.7600 -123.8300 111.1100  1.1113
IC CA   CB   CG   CD1   1.5594 112.7600   90.0000 120.3200  1.4059
IC CD1  CB   *CG  CD2   1.4059 120.3200 -177.9600 120.7600  1.4062
IC CB   CG   CD1  CE1   1.5109 120.3200 -177.3700 120.6300  1.4006
IC CE1  CG   *CD1 HD1   1.4006 120.6300  179.7000 119.6500  1.0814
IC CB   CG   CD2  CE2   1.5109 120.7600  177.2000 120.6200  1.4002
IC CE2  CG   *CD2 HD2   1.4002 120.6200 -178.6900 119.9900  1.0811
IC CG   CD1  CE1  CZ    1.4059 120.6300   -0.1200 119.9300  1.4004
IC CZ   CD1  *CE1 HE1   1.4004 119.9300 -179.6900 120.0100  1.0808
IC CZ   CD2  *CE2 HE2   1.4000 119.9600 -179.9300 119.8700  1.0811
IC CE1  CE2  *CZ  HZ    1.4004 119.9800  179.5100 119.9700  1.0807

!!! PATCH FIRST NPHE LAST CPHE

END
!-------------------------------------------------------------

RESI  PRO  !          0.00
GROUP                  
ATOM  N     TYPE= N     CHARge= -0.2548   END   ! 0       !       HD1 HD2       
ATOM  CD    TYPE= CT    CHARge=  0.0192   END   ! 0       !     |   \ /         
ATOM  HD1   TYPE= H1    CHARge=  0.0391   END   ! 0       !     N---CD   HG1    
ATOM  HD2   TYPE= H1    CHARge=  0.0391   END   ! 0       !     |     \  /      
ATOM  CG    TYPE= CT    CHARge=  0.0189   END   ! 0       !     |      CG       
ATOM  HG1   TYPE= HC    CHARge=  0.0213   END   ! 0       !     |     /  \      
ATOM  HG2   TYPE= HC    CHARge=  0.0213   END   ! 0       !  HA-CA--CB   HG2    
ATOM  CB    TYPE= CT    CHARge= -0.0070   END   ! 0       !     |   / \         
ATOM  HB1   TYPE= HC    CHARge=  0.0253   END   ! 0       !     | HB1 HB2       
ATOM  HB2   TYPE= HC    CHARge=  0.0253   END   ! 0       !   O=C               
ATOM  CA    TYPE= CT    CHARge= -0.0266   END   ! 0       !     |                     
ATOM  HA    TYPE= H1    CHARge=  0.0641   END   ! 0 
ATOM  C     TYPE= C     CHARge=  0.5896   END   ! 0
ATOM  O     TYPE= O     CHARge= -0.5748   END   ! 0
BOND  C     CA   
BOND  N     CA   
BOND  CA    CB   
BOND  CB    CG   
BOND  CG    CD   
BOND  N     CD   
BOND  HA    CA   
BOND  HG1   CG   
BOND  HG2   CG   
BOND  HD1   CD   
BOND  HD2   CD   
BOND  HB1   CB   
BOND  HB2   CB   
BOND  O     C    


ACCEPTOR O C   
IC -C   CA   *N   CD    1.3366 122.9400  178.5100 112.7500  1.4624
IC -C   N    CA   C     1.3366 122.9400  -76.1200 110.8600  1.5399
IC N    CA   C    +N    1.4585 110.8600  180.0000 114.7500  1.3569
IC +N   CA   *C   O     1.3569 114.7500  177.1500 120.4600  1.2316
IC CA   C    +N   +CA   1.5399 116.1200  180.0000 124.8900  1.4517
IC N    C    *CA  CB    1.4585 110.8600  113.7400 111.7400  1.5399
IC N    C    *CA  HA    1.4585 110.8600 -122.4000 109.0900  1.0837
IC N    CA   CB   CG    1.4585 102.5600   31.6100 104.3900  1.5322
IC CA   CB   CG   CD    1.5399 104.3900  -34.5900 103.2100  1.5317
IC N    CA   CB   HB1   1.4585 102.5600  -84.9400 109.0200  1.1131
IC N    CA   CB   HB2   1.4585 102.5600  153.9300 112.7400  1.1088
IC CA   CB   CG   HG1   1.5399 104.3900 -156.7200 112.9500  1.1077
IC CA   CB   CG   HG2   1.5399 104.3900   81.2600 109.2200  1.1143
IC CB   CG   CD   HD1   1.5322 103.2100  -93.5500 110.0300  1.1137
IC CB   CG   CD   HD2   1.5322 103.2100  144.5200 110.0000  1.1144

!!! PATCH FIRST NPRO LAST CPRO


END
!-------------------------------------------------------------

RESI  SER  !          0.00
GROUP   
ATOM  N     TYPE= N     CHARge= -0.4157   END   ! 0      !     |               
ATOM  HN    TYPE= H     CHARge=  0.2719   END   ! 0      !  HN-N               
ATOM  CA    TYPE= CT    CHARge= -0.0249   END   ! 0      !     |   HB1         
ATOM  HA    TYPE= H1    CHARge=  0.0843   END   ! 0      !     |   |           
ATOM  CB    TYPE= CT    CHARge=  0.2117   END   ! 0      !  HA-CA--CB--OG      
ATOM  HB1   TYPE= H1    CHARge=  0.0352   END   ! 0      !     |   |     \     
ATOM  HB2   TYPE= H1    CHARge=  0.0352   END   ! 0      !     |   HB2    HG1  
ATOM  OG    TYPE= OH    CHARge= -0.6546   END   ! 0      !   O=C               
ATOM  HG1   TYPE= HO    CHARge=  0.4275   END   ! 0      !     |               
ATOM  C     TYPE= C     CHARge=  0.5973   END   ! 0
ATOM  O     TYPE= O     CHARge= -0.5679   END   ! 0

BOND  CB    CA   
BOND  OG    CB   
BOND  N     HN   
BOND  N     CA   
BOND  C     CA   
BOND  CA    HA   
BOND  CB    HB1  
BOND  CB    HB2  
BOND  OG    HG1  
BOND  O     C    


DONOR HN N   
DONOR HG1 OG   
ACCEPTOR OG CB
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3474 124.3700  180.0000 114.1800  0.9999
IC -C   N    CA   C     1.3474 124.3700  180.0000 105.8100  1.5166
IC N    CA   C    +N    1.4579 105.8100  180.0000 117.7200  1.3448
IC +N   CA   *C   O     1.3448 117.7200  180.0000 120.2500  1.2290
IC CA   C    +N   +CA   1.5166 117.7200  180.0000 124.6300  1.4529
IC N    C    *CA  CB    1.4579 105.8100  124.7500 111.4000  1.5585
IC N    C    *CA  HA    1.4579 105.8100 -115.5600 107.3000  1.0821
IC N    CA   CB   OG    1.4579 114.2800  180.0000 112.4500  1.4341
IC OG   CA   *CB  HB1   1.4341 112.4500  119.3200 108.1000  1.1140
IC OG   CA   *CB  HB2   1.4341 112.4500 -123.8600 110.3800  1.1136
IC CA   CB   OG   HG1   1.5585 112.4500  165.9600 107.0800  0.9655

!!! PATCH FIRST NSER LAST CSER


END
!-------------------------------------------------------------

RESI  THR  !          0.00
GROUP   
ATOM  N     TYPE= N     CHARge= -0.4157   END   !      !     |               
ATOM  HN    TYPE= H     CHARge=  0.2719   END   !      !  HN-N               
ATOM  CA    TYPE= CT    CHARge= -0.0389   END   !      !     |     OG1--HG1  
ATOM  HA    TYPE= H1    CHARge=  0.1007   END   !      !     |    /          
ATOM  CB    TYPE= CT    CHARge=  0.3654   END   !      !  HA-CA--CB-HB       
ATOM  HB    TYPE= H1    CHARge=  0.0043   END   !      !     |    \          
ATOM  CG2   TYPE= CT    CHARge= -0.2438   END   !      !     |     CG2--HG21 
ATOM  HG21  TYPE= HC    CHARge=  0.0642   END   !      !   O=C    / \        
ATOM  HG22  TYPE= HC    CHARge=  0.0642   END   !      !     | HG21 HG22     
ATOM  HG23  TYPE= HC    CHARge=  0.0642   END   ! 
ATOM  OG1   TYPE= OH    CHARge= -0.6761   END   ! 
ATOM  HG1   TYPE= HO    CHARge=  0.4102   END   !  
ATOM  C     TYPE= C     CHARge=  0.5973   END   ! 
ATOM  O     TYPE= O     CHARge= -0.5679   END   ! 

BOND  CB    CA   
BOND  OG1   CB   
BOND  CG2   CB   
BOND  N     HN   
BOND  N     CA   
BOND  C     CA   
BOND  CA    HA   
BOND  CB    HB   
BOND  OG1   HG1  
BOND  CG2   HG21 
BOND  CG2   HG22 
BOND  CG2   HG23 
BOND  O     C    


DONOR HN N   
DONOR HG1 OG1   
ACCEPTOR OG1  CB
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3471 124.1200  180.0000 114.2600  0.9995
IC -C   N    CA   C     1.3471 124.1200  180.0000 106.0900  1.5162
IC N    CA   C    +N    1.4607 106.0900  180.0000 117.6900  1.3449
IC +N   CA   *C   O     1.3449 117.6900  180.0000 120.3000  1.2294
IC CA   C    +N   +CA   1.5162 117.6900  180.0000 124.6600  1.4525
IC N    C    *CA  CB    1.4607 106.0900  126.4600 112.7400  1.5693
IC N    C    *CA  HA    1.4607 106.0900 -114.9200 106.5300  1.0817
IC N    CA   CB   OG1   1.4607 114.8100  180.0000 112.1600  1.4252
IC OG1  CA   *CB  HB    1.4252 112.1600  116.3900 106.1100  1.1174
IC OG1  CA   *CB  CG2   1.4252 112.1600 -124.1300 115.9100  1.5324
IC CA   CB   OG1  HG1   1.5693 112.1600 -179.2800 105.4500  0.9633
IC CA   CB   CG2  HG21  1.5693 115.9100 -173.6500 110.8500  1.1104
IC HG21 CB   *CG2 HG22  1.1104 110.8500  119.5100 110.4100  1.1109
IC HG21 CB   *CG2 HG23  1.1104 110.8500 -120.3900 111.1100  1.1113

!!! PATCH FIRST NTHR LAST CTHR


END
!-------------------------------------------------------------

RESI  TRP  !          0.00
GROUP   
ATOM  N     TYPE= N     CHARge= -0.4157   END   ! 0    !     |                  HE3         
ATOM  HN    TYPE= H     CHARge=  0.2719   END   ! 0    !  HN-N                   |          
ATOM  CA    TYPE= CT    CHARge= -0.0275   END   ! 0    !     |   HB1            CE3         
ATOM  HA    TYPE= H1    CHARge=  0.1123   END   ! 0    !     |   |             /  \\        
ATOM  CB    TYPE= CT    CHARge= -0.0050   END   ! 0    !  HA-CA--CB---CG-----CD2   CZ3-HZ3  
ATOM  HB1   TYPE= HC    CHARge=  0.0339   END   ! 0    !     |   |    ||     ||     |       
ATOM  HB2   TYPE= HC    CHARge=  0.0339   END   ! 0    !     |   HB2  CD1    CE2   CH2-HH2  
ATOM  CG    TYPE= CS    CHARge= -0.1415   END   ! 0    !   O=C       /   \   / \  //        
ATOM  CD1   TYPE= CW    CHARge= -0.1638   END   !   !     |     HD1    NE1   CZ2         
ATOM  HD1   TYPE= H4    CHARge=  0.2062   END   ! 0    !                   |     |          
ATOM  NE1   TYPE= NA    CHARge= -0.3418   END   ! 0    !                  HE1   HZ2         
ATOM  HE1   TYPE= H     CHARge=  0.3412   END   ! 0
ATOM  CE2   TYPE= CN    CHARge=  0.1380   END   ! 0
ATOM  CZ2   TYPE= CA    CHARge= -0.2601   END   ! 0
ATOM  HZ2   TYPE= HA    CHARge=  0.1572   END   ! 
ATOM  CH2   TYPE= CA    CHARge= -0.1134   END   ! 0
ATOM  HH2   TYPE= HA    CHARge=  0.1417   END   ! 0
ATOM  CZ3   TYPE= CA    CHARge= -0.1972   END   ! 0
ATOM  HZ3   TYPE= HA    CHARge=  0.1447   END   ! 0
ATOM  CE3   TYPE= CA    CHARge= -0.2387   END   ! 0
ATOM  HE3   TYPE= HA    CHARge=  0.1700   END   ! 0        
ATOM  CD2   TYPE= CB    CHARge=  0.1243   END   ! 0
ATOM  C     TYPE= C     CHARge=  0.5973   END   ! 0
ATOM  O     TYPE= O     CHARge= -0.5679   END   ! 0
BOND  CB    CA   
BOND  CG    CB   
BOND  CD2   CG   
BOND  NE1   CD1  
BOND  CZ2   CE2  
BOND  N     HN   
BOND  N     CA   
BOND  C     CA   
BOND  CZ3   CH2  
BOND  CD2   CE3  
BOND  NE1   CE2  
BOND  CA    HA   
BOND  CB    HB1  
BOND  CB    HB2  
BOND  CD1   HD1  
BOND  NE1   HE1  
BOND  CE3   HE3  
BOND  CZ2   HZ2  
BOND  CZ3   HZ3  
BOND  CH2   HH2  
BOND  O     C    
BOND  CD1   CG   
BOND  CE2   CD2  
BOND  CZ3   CE3  
BOND  CH2   CZ2  

IMPROPER CD1  CE2  NE1  HE1
IMPROPER CE2  CH2  CZ2  HZ2
IMPROPER CZ2  CZ3  CH2  HH2
IMPROPER CH2  CE3  CZ3  HZ3
IMPROPER CZ3  CD2  CE3  HE3
IMPROPER CG   NE1  CD1  HD1
IMPROPER CD1  CD2  CG   CB

DONOR HN N   
DONOR HE1 NE1   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3482 123.5100  180.0000 115.0200  0.9972
IC -C   N    CA   C     1.3482 123.5100  180.0000 107.6900  1.5202
IC N    CA   C    +N    1.4507 107.6900  180.0000 117.5700  1.3505
IC +N   CA   *C   O     1.3505 117.5700  180.0000 121.0800  1.2304
IC CA   C    +N   +CA   1.5202 117.5700  180.0000 124.8800  1.4526
IC N    C    *CA  CB    1.4507 107.6900  122.6800 111.2300  1.5560
IC N    C    *CA  HA    1.4507 107.6900 -117.0200 106.9200  1.0835
IC N    CA   CB   CG    1.4507 111.6800  180.0000 115.1400  1.5233
IC CG   CA   *CB  HB1   1.5233 115.1400  119.1700 107.8400  1.1127
IC CG   CA   *CB  HB2   1.5233 115.1400 -124.7300 109.8700  1.1118
IC CA   CB   CG   CD2   1.5560 115.1400   90.0000 123.9500  1.4407
IC CD2  CB   *CG  CD1   1.4407 123.9500 -172.8100 129.1800  1.3679
IC CD1  CG   CD2  CE2   1.3679 106.5700   -0.0800 106.6500  1.4126
IC CG   CD2  CE2  NE1   1.4407 106.6500    0.1400 107.8700  1.3746
IC CE2  CG   *CD2 CE3   1.4126 106.6500  179.2100 132.5400  1.4011
IC CE2  CD2  CE3  CZ3   1.4126 120.8000   -0.2000 118.1600  1.4017
IC CD2  CE3  CZ3  CH2   1.4011 118.1600    0.1000 120.9700  1.4019
IC CE3  CZ3  CH2  CZ2   1.4017 120.9700    0.0100 120.8700  1.4030
IC CZ3  CD2  *CE3 HE3   1.4017 118.1600 -179.6200 121.8400  1.0815
IC CH2  CE3  *CZ3 HZ3   1.4019 120.9700 -179.8200 119.4500  1.0811
IC CZ2  CZ3  *CH2 HH2   1.4030 120.8700 -179.9200 119.5700  1.0811
IC CE2  CH2  *CZ2 HZ2   1.3939 118.4200  179.8700 120.0800  1.0790
IC CD1  CE2  *NE1 HE1   1.3752 108.8100  177.7800 124.6800  0.9767
IC CG   NE1  *CD1 HD1   1.3679 110.1000  178.1000 125.4300  1.0820

!!! PATCH FIRST NTRP LAST CTRP



END
!-------------------------------------------------------------

RESI  TYR  !          0.00
GROUP   
ATOM  N     TYPE= N     CHARge= -0.4157   END   ! 0    !     |        HD1  HE1         
ATOM  HN    TYPE= H     CHARge=  0.2719   END   ! 0    !  HN-N         |    |          
ATOM  CA    TYPE= CT    CHARge= -0.0014   END   ! 0    !     |   HB1  CD1--CE1         
ATOM  HA    TYPE= H1    CHARge=  0.0876   END   ! 0    !     |   |   //      \\        
ATOM  CB    TYPE= CT    CHARge= -0.0152   END   ! 0    !  HA-CA--CB--CG      CZ--OH    
ATOM  HB1   TYPE= HC    CHARge=  0.0295   END   ! 0    !     |   |    \  __  /     \   
ATOM  HB2   TYPE= HC    CHARge=  0.0295   END   ! 0    !     |   HB2  CD2--CE2     HH  
ATOM  CG    TYPE= CA    CHARge= -0.0011   END   ! 0    !   O=C         |    |          
ATOM  CD1   TYPE= CA    CHARge= -0.1906   END   ! 0    !     |        HD2  HE2         
ATOM  HD1   TYPE= HA    CHARge=  0.1699   END   ! 0
ATOM  CE1   TYPE= CA    CHARge= -0.2341   END   ! 0
ATOM  HE1   TYPE= HA    CHARge=  0.1656   END   ! 0
ATOM  CZ    TYPE= C     CHARge=  0.3226   END   ! 0
ATOM  OH    TYPE= OH    CHARge= -0.5579   END   ! 0
ATOM  HH    TYPE= HO    CHARge=  0.3992   END   ! 0
ATOM  CE2   TYPE= CA    CHARge= -0.2341   END   ! 0
ATOM  HE2   TYPE= HA    CHARge=  0.1656   END   ! 0
ATOM  CD2   TYPE= CA    CHARge= -0.1906   END   ! 0
ATOM  HD2   TYPE= HA    CHARge=  0.1699   END   ! 0
ATOM  C     TYPE= C     CHARge=  0.5973   END   ! 0
ATOM  O     TYPE= O     CHARge= -0.5679   END   ! 0
BOND  CB    CA   
BOND  CG    CB   
BOND  CD2   CG   
BOND  CE1   CD1  
BOND  CZ    CE2  
BOND  OH    CZ   
BOND  N     HN   
BOND  N     CA   
BOND  C     CA   
BOND  CA    HA   
BOND  CB    HB1  
BOND  CB    HB2  
BOND  CD1   HD1  
BOND  CD2   HD2  
BOND  CE1   HE1  
BOND  CE2   HE2  
BOND  OH    HH   
BOND  O     C    
BOND  CD1   CG   
BOND  CE1   CZ   
BOND  CE2   CD2  

IMPROPER CG   CE2  CD2  HD2
!IMPROPER CD2  CZ   CE2  HE2
IMPROPER CZ   CD2  CE2  HE2
IMPROPER CD1  CZ   CE1  HE1
IMPROPER CG   CE1  CD1  HD1
IMPROPER CD1  CD2  CG   CB
IMPROPER CE1  CE2  CZ   OH


DONOR HN N   
DONOR HH OH   
ACCEPTOR OH   CZ
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3476 123.8100  180.0000 114.5400  0.9986
IC -C   N    CA   C     1.3476 123.8100  180.0000 106.5200  1.5232
IC N    CA   C    +N    1.4501 106.5200  180.0000 117.3300  1.3484
IC +N   CA   *C   O     1.3484 117.3300  180.0000 120.6700  1.2287
IC CA   C    +N   +CA   1.5232 117.3300  180.0000 124.3100  1.4513
IC N    C    *CA  CB    1.4501 106.5200  122.2700 112.3400  1.5606
IC N    C    *CA  HA    1.4501 106.5200 -116.0400 107.1500  1.0833
IC N    CA   CB   CG    1.4501 111.4300  180.0000 112.9400  1.5113
IC CG   CA   *CB  HB1   1.5113 112.9400  118.8900 109.1200  1.1119
IC CG   CA   *CB  HB2   1.5113 112.9400 -123.3600 110.7000  1.1115
IC CA   CB   CG   CD1   1.5606 112.9400   90.0000 120.4900  1.4064
IC CD1  CB   *CG  CD2   1.4064 120.4900 -176.4600 120.4600  1.4068
IC CB   CG   CD1  CE1   1.5113 120.4900 -175.4900 120.4000  1.4026
IC CE1  CG   *CD1 HD1   1.4026 120.4000  178.9400 119.8000  1.0814
IC CB   CG   CD2  CE2   1.5113 120.4600  175.3200 120.5600  1.4022
IC CE2  CG   *CD2 HD2   1.4022 120.5600 -177.5700 119.9800  1.0813
IC CG   CD1  CE1  CZ    1.4064 120.4000   -0.1900 120.0900  1.3978
IC CZ   CD1  *CE1 HE1   1.3978 120.0900  179.6400 120.5800  1.0799
IC CZ   CD2  *CE2 HE2   1.3979 119.9200 -178.6900 119.7600  1.0798
IC CE1  CE2  *CZ  OH    1.3978 120.0500 -178.9800 120.2500  1.4063
IC CE1  CZ   OH   HH    1.3978 119.6800  175.4500 107.4700  0.9594

!!! PATCH FIRST NTYR LAST CTYR


END
!-------------------------------------------------------------

RESI  VAL  !          0.00
GROUP   
ATOM  N     TYPE= N     CHARge= -0.4157   END   ! 70   !     |    HG11 HG12   
ATOM  HN    TYPE= H     CHARge=  0.2719   END   ! 90   !  HN-N      | /       
ATOM  CA    TYPE= CT    CHARge= -0.0875   END   ! 50   !     |     CG1--HG13  
ATOM  HA    TYPE= H1    CHARge=  0.0969   END   ! 90   !     |    /           
ATOM  CB    TYPE= CT    CHARge=  0.2985   END   ! 50   !  HA-CA--CB-HB        
ATOM  HB    TYPE= HC    CHARge= -0.0297   END   ! 70   !     |    \           
ATOM  CG1   TYPE= CT    CHARge= -0.3192   END   ! 20   !     |     CG2--HG21  
ATOM  HG11  TYPE= HC    CHARge=  0.0791   END   ! 10   !   O=C    / \         
ATOM  HG12  TYPE= HC    CHARge=  0.0791   END   ! 10   !     | HG21 HG22      
ATOM  HG13  TYPE= HC    CHARge=  0.0791   END   ! 10
ATOM  CG2   TYPE= CT    CHARge= -0.3192   END   ! 20
ATOM  HG21  TYPE= HC    CHARge=  0.0791   END   ! 10
ATOM  HG22  TYPE= HC    CHARge=  0.0791   END   ! 10
ATOM  HG23  TYPE= HC    CHARge=  0.0791   END   ! 10
ATOM  C     TYPE= C     CHARge=  0.5973   END   ! 30
ATOM  O     TYPE= O     CHARge= -0.5679   END   ! 90
BOND  CB    CA   
BOND  CG1   CB   
BOND  CG2   CB   
BOND  N     HN   
BOND  N     CA   
BOND  C     CA   
BOND  CA    HA   
BOND  CB    HB   
BOND  CG1   HG11 
BOND  CG1   HG12 
BOND  CG1   HG13 
BOND  CG2   HG21 
BOND  CG2   HG22 
BOND  CG2   HG23 
BOND  O     C    


DONOR HN N   
ACCEPTOR O C   
IC -C   CA   *N   HN    1.3482 124.5700  180.0000 114.4100  0.9966
IC -C   N    CA   C     1.3482 124.5700  180.0000 105.5400  1.5180
IC N    CA   C    +N    1.4570 105.5400  180.0000 117.8300  1.3471
IC +N   CA   *C   O     1.3471 117.8300  180.0000 120.7000  1.2297
IC CA   C    +N   +CA   1.5180 117.8300  180.0000 124.0800  1.4471
IC N    C    *CA  CB    1.4570 105.5400  122.9500 111.2300  1.5660
IC N    C    *CA  HA    1.4570 105.5400 -117.2400 107.4600  1.0828
IC N    CA   CB   CG1   1.4570 113.0500  180.0000 113.9700  1.5441
IC CG1  CA   *CB  CG2   1.5441 113.9700  123.9900 112.1700  1.5414
IC CG1  CA   *CB  HB    1.5441 113.9700 -119.1700 107.5700  1.1178
IC CA   CB   CG1  HG11  1.5660 113.9700  177.8300 110.3000  1.1114
IC HG11 CB   *CG1 HG12  1.1114 110.3000  119.2500 111.6700  1.1097
IC HG11 CB   *CG1 HG13  1.1114 110.3000 -119.4900 110.7000  1.1110
IC CA   CB   CG2  HG21  1.5660 112.1700 -177.7800 110.7100  1.1108
IC HG21 CB   *CG2 HG22  1.1108 110.7100  120.0800 110.5600  1.1115
IC HG21 CB   *CG2 HG23  1.1108 110.7100 -119.5500 111.2300  1.1098

!!! PATCH FIRST NVAL LAST CVAL


END
!-------------------------------------------------------------

RESI  ACE  !         0.00     ! acetylated N-terminus
GROUP                     !
ATOM  HY1   TYPE= HC    CHARge=  0.1123   END   !   ! HY1 HY2 HY3              
ATOM  CAY   TYPE= CT    CHARge= -0.3662   END   !   !    \ | /    
ATOM  HY2   TYPE= HC    CHARge=  0.1123   END   !   !     CAY     
ATOM  HY3   TYPE= HC    CHARge=  0.1123   END   !   !      |      
ATOM  C     TYPE= C     CHARge=  0.5972   END   !   !      C=O  
ATOM  O     TYPE= O     CHARge= -0.5679   END   !   !      |      

BOND  C     CAY  
BOND  CAY   HY1  
BOND  CAY   HY2  
BOND  CAY   HY3  
BOND  O     C    


ACCEPTOR O C   

IC C    N    CA   C     0.0000  0.0000  -60.0000  0.0000  0.0000
IC C    CA   *N   HN    0.0000  0.0000  180.0000  0.0000  0.0000
IC CAY  C    N    CA    0.0000  0.0000  180.0000  0.0000  0.0000
IC N    CAY  *C   O     0.0000  0.0000  180.0000  0.0000  0.0000
IC O    C    CAY  HY1   0.0000  0.0000  180.0000  0.0000  0.0000
IC O    C    CAY  HY2   0.0000  0.0000   60.0000  0.0000  0.0000
IC O    C    CAY  HY3   0.0000  0.0000  -60.0000  0.0000  0.0000

!!! PATCH FIRST NONE LAST NONE


END
!-------------------------------------------------------------

RESI  NME  !           0.00 ! N-Methylamide C-terminus
GROUP                  
ATOM  N     TYPE= N     CHARge= -0.4157   END   !    !      |        
ATOM  HN    TYPE= H     CHARge=  0.2719   END   !    !      N-HN
ATOM  CAT   TYPE= CT    CHARge= -0.1490   END   !    !      |        
ATOM  HT1   TYPE= H1    CHARge=  0.0976   END   !    ! HT1-CAT-HT3   
ATOM  HT2   TYPE= H1    CHARge=  0.0976   END   !    !      |        
ATOM  HT3   TYPE= H1    CHARge=  0.0976   END   !    !     HT2       
                       

BOND  N     HN   
BOND  N     CAT  
BOND  CAT   HT1  
BOND  CAT   HT2  
BOND  CAT   HT3  


DONOR HN N   
IC N    CA   -C   -O    0.0000  0.0000  180.0000  0.0000  0.0000
IC -C   CAT  *N   HN    0.0000  0.0000  180.0000  0.0000  0.0000
IC C    N    CAT  HT1   0.0000  0.0000   60.0000  0.0000  0.0000
IC C    N    CAT  HT2   0.0000  0.0000  180.0000  0.0000  0.0000
IC C    N    CAT  HT3   0.0000  0.0000  -60.0000  0.0000  0.0000

!!! PATCH FIRST NONE LAST NONE


END
!-------------------------------------------------------------

RESI  WAT  !          0.00   ! TIPS3P WATER MODEL  
                         ! GENERATE USING NOANGLE NODIHEDRAL
GROUP   
ATOM  OH2   TYPE= OW    CHARge= -0.8340   END   ! 
ATOM  H1    TYPE= HW    CHARge=  0.4170   END   ! 
ATOM  H2    TYPE= HW    CHARge=  0.4170   END   !  
BOND  OH2   H1   
BOND  OH2   H2   
BOND  H1    H2   
ANGLE H1 OH2 H2    ! REQUIRED
!!! PATCHING FIRS NONE LAST NONE   
 
END
!-------------------------------------------------------------


!
!  Definition of patch residues
!




PRES  NALA  !     1.0
DELETE ATOM  HN    END ! 
MODIFY ATOM  N     TYPE= N3    CHARge=  0.1414   END  ! 40  !
ADD ATOM  HT1   TYPE= H     CHARge=  0.1997   END  ! 70  !    HT2
ADD ATOM  HT2   TYPE= H     CHARge=  0.1997   END  ! 70  !     |(+)
ADD ATOM  HT3   TYPE= H     CHARge=  0.1997   END  ! 70  ! HT1-N-HT3
MODIFY ATOM  CA    TYPE= CT    CHARge=  0.0962   END  ! 20  !     |     HB1
MODIFY ATOM  HA    TYPE= HP    CHARge=  0.0889   END  ! 90  !     |    /
MODIFY ATOM  CB    TYPE= CT    CHARge= -0.0597   END  ! 70  !  HA-CA--CB-HB2            ALANINE
MODIFY ATOM  HB1   TYPE= HC    CHARge=  0.0300   END  ! 00  !     |    \      
MODIFY ATOM  HB2   TYPE= HC    CHARge=  0.0300   END  ! 00  !     |     HB2 
MODIFY ATOM  HB3   TYPE= HC    CHARge=  0.0300   END  ! 00  !   O=C   
MODIFY ATOM  C     TYPE= C     CHARge=  0.6163   END  ! 30  !     |
MODIFY ATOM  O     TYPE= O     CHARge= -0.5722   END  ! 20
ADD BOND  HT1   N    
ADD BOND  HT2   N    
ADD BOND  HT3   N    

ADD  DONOR HT1 N
ADD  DONOR HT2 N
ADD  DONOR HT3 N
ADD  IC HT1  N    CA   C     0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC HT2  CA   *N   HT1   0.0000  0.0000  120.0000  0.0000  0.0000
ADD  IC HT3  CA   *N   HT2   0.0000  0.0000  120.0000  0.0000  0.0000

END
!-------------------------------------------------------------



PRES  CALA  !     -1.0
DELETE ATOM  O     END ! 
MODIFY ATOM  N     TYPE= N     CHARge= -0.3821   END  ! 0  !     |
MODIFY ATOM  HN    TYPE= H     CHARge=  0.2681   END  ! 0  !  HN-N
MODIFY ATOM  CA    TYPE= CT    CHARge= -0.1747   END  ! 0  !     |     HB1
MODIFY ATOM  HA    TYPE= H1    CHARge=  0.1067   END  ! 0  !     |    /
MODIFY ATOM  CB    TYPE= CT    CHARge= -0.2093   END  ! 0  !  HA-CA--CB-HB2            ALANINE
MODIFY ATOM  HB1   TYPE= HC    CHARge=  0.0764   END  ! 0  !     |    \      
MODIFY ATOM  HB2   TYPE= HC    CHARge=  0.0764   END  ! 0  !     |     HB2 
MODIFY ATOM  HB3   TYPE= HC    CHARge=  0.0764   END  ! 0  ! OT1=C   
MODIFY ATOM  C     TYPE= C     CHARge=  0.7731   END  ! 0  !     |
ADD ATOM  OT1   TYPE= O2    CHARge= -0.8055   END  ! 0  !     OT2
ADD ATOM  OT2   TYPE= O2    CHARge= -0.8055   END  ! 0
ADD BOND  C     OT2  
ADD BOND  C     OT1  
ADD  IMPROPER CA OT2 C  OT1
ADD  ACCEPTOR OT1 C
ADD  ACCEPTOR OT2 C
ADD  IC N    CA   C    OT2   0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC OT2  CA   *C   OT1   0.0000  0.0000  180.0000  0.0000  0.0000


END
!-------------------------------------------------------------



PRES  NARG  !      2.0
DELETE ATOM  HN    END ! 
MODIFY ATOM  N     TYPE= N3    CHARge=  0.1305   END  !    
ADD ATOM  HT1   TYPE= H     CHARge=  0.2083   END  !    
ADD ATOM  HT2   TYPE= H     CHARge=  0.2083   END  !    !    HT2
ADD ATOM  HT3   TYPE= H     CHARge=  0.2083   END  !    !     |(+)                   HH11     
MODIFY ATOM  CA    TYPE= CT    CHARge= -0.0223   END  !    ! HT1-N-HT3                   |       
MODIFY ATOM  HA    TYPE= HP    CHARge=  0.1242   END  !    !     |   HB1 HG1 HD1 HE     NH1-HH12 
MODIFY ATOM  CB    TYPE= CT    CHARge=  0.0118   END  !    !     |   |   |   |   |    //(+)      
MODIFY ATOM  HB1   TYPE= HC    CHARge=  0.0226   END  !    !  HA-CA--CB--CG--CD--NE--CZ          
MODIFY ATOM  HB2   TYPE= HC    CHARge=  0.0226   END  !    !     |   |   |   |         \         
MODIFY ATOM  CG    TYPE= CT    CHARge=  0.0236   END  !    !     |   HB2 HG2 HD2        NH2-HH22 
MODIFY ATOM  HG1   TYPE= HC    CHARge=  0.0309   END  !    !   O=C                       |       
MODIFY ATOM  HG2   TYPE= HC    CHARge=  0.0309   END  !    !     |                      HH21     
MODIFY ATOM  CD    TYPE= CT    CHARge=  0.0935   END  !  
MODIFY ATOM  HD1   TYPE= H1    CHARge=  0.0527   END  !  
MODIFY ATOM  HD2   TYPE= H1    CHARge=  0.0527   END  !  
MODIFY ATOM  NE    TYPE= N2    CHARge= -0.5650   END  !  
MODIFY ATOM  HE    TYPE= H     CHARge=  0.3592   END  !  
MODIFY ATOM  CZ    TYPE= CA    CHARge=  0.8281   END  !  
MODIFY ATOM  NH1   TYPE= N2    CHARge= -0.8693   END  !  
MODIFY ATOM  HH11  TYPE= H     CHARge=  0.4494   END  !  
MODIFY ATOM  HH12  TYPE= H     CHARge=  0.4494   END  !  
MODIFY ATOM  NH2   TYPE= N2    CHARge= -0.8693   END  !  
MODIFY ATOM  HH21  TYPE= H     CHARge=  0.4494   END  !  
MODIFY ATOM  HH22  TYPE= H     CHARge=  0.4494   END  !  
MODIFY ATOM  C     TYPE= C     CHARge=  0.7214   END  !  
MODIFY ATOM  O     TYPE= O     CHARge= -0.6013   END  !  
ADD BOND  HT1   N    
ADD BOND  HT2   N    
ADD BOND  HT3   N    

ADD  DONOR HT1 N
ADD  DONOR HT2 N
ADD  DONOR HT3 N

ADD  IC HT1  N    CA   C     0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC HT2  CA   *N   HT1   0.0000  0.0000  120.0000  0.0000  0.0000
ADD  IC HT3  CA   *N   HT2   0.0000  0.0000  120.0000  0.0000  0.0000


END
!-------------------------------------------------------------

PRES  CARG  !       0.0
DELETE ATOM  O     END ! 
MODIFY ATOM  N     TYPE= N     CHARge= -0.3481   END  !    !     |                      HH11
MODIFY ATOM  HN    TYPE= H     CHARge=  0.2764   END  !    !  HN-N                       |
MODIFY ATOM  CA    TYPE= CT    CHARge= -0.3068   END  !    !     |   HB1 HG1 HD1 HE     NH1-HH12
MODIFY ATOM  HA    TYPE= H1    CHARge=  0.1447   END  !    !     |   |   |   |   |    //(+)  
MODIFY ATOM  CB    TYPE= CT    CHARge= -0.0374   END  !    !  HA-CA--CB--CG--CD--NE--CZ          
MODIFY ATOM  HB1   TYPE= HC    CHARge=  0.0371   END  !    !     |   |   |   |         \         
MODIFY ATOM  HB2   TYPE= HC    CHARge=  0.0371   END  !    !     |   HB2 HG2 HD2        NH2-HH22 
MODIFY ATOM  CG    TYPE= CT    CHARge=  0.0744   END  !    ! OT1=C                       |       
MODIFY ATOM  HG1   TYPE= HC    CHARge=  0.0185   END  !    !     |                      HH21     
MODIFY ATOM  HG2   TYPE= HC    CHARge=  0.0185   END  !    !     OT2
MODIFY ATOM  CD    TYPE= CT    CHARge=  0.1114   END  !  
MODIFY ATOM  HD1   TYPE= H1    CHARge=  0.0468   END  !  
MODIFY ATOM  HD2   TYPE= H1    CHARge=  0.0468   END  !  
MODIFY ATOM  NE    TYPE= N2    CHARge= -0.5564   END  !  
MODIFY ATOM  HE    TYPE= H     CHARge=  0.3479   END  !  
MODIFY ATOM  CZ    TYPE= CA    CHARge=  0.8368   END  !  
MODIFY ATOM  NH1   TYPE= N2    CHARge= -0.8737   END  !  
MODIFY ATOM  HH11  TYPE= H     CHARge=  0.4493   END  !  
MODIFY ATOM  HH12  TYPE= H     CHARge=  0.4493   END  !  
MODIFY ATOM  NH2   TYPE= N2    CHARge= -0.8737   END  !  
MODIFY ATOM  HH21  TYPE= H     CHARge=  0.4493   END  !  
MODIFY ATOM  HH22  TYPE= H     CHARge=  0.4493   END  !  
MODIFY ATOM  C     TYPE= C     CHARge=  0.8557   END  !  
ADD ATOM  OT1   TYPE= O2    CHARge= -0.8266   END  !  
ADD ATOM  OT2   TYPE= O2    CHARge= -0.8266   END  !  
ADD BOND  C     OT2  
ADD BOND  C     OT1  
ADD  IMPROPER CA OT2 C  OT1
ADD  ACCEPTOR OT1 C
ADD  ACCEPTOR OT2 C
ADD  IC N    CA   C    OT2   0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC OT2  CA   *C   OT1   0.0000  0.0000  180.0000  0.0000  0.0000


END
!-------------------------------------------------------------
 

PRES  NASN  !     1.0
DELETE ATOM  HN    END ! 
MODIFY ATOM  N     TYPE= N3    CHARge=  0.1801   END  ! 
ADD ATOM  HT1   TYPE= H     CHARge=  0.1921   END  ! 
ADD ATOM  HT2   TYPE= H     CHARge=  0.1921   END  ! 
ADD ATOM  HT3   TYPE= H     CHARge=  0.1921   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge=  0.0368   END  ! 
MODIFY ATOM  HA    TYPE= HP    CHARge=  0.1231   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge= -0.0283   END  ! 
MODIFY ATOM  HB1   TYPE= HC    CHARge=  0.0515   END  ! 
MODIFY ATOM  HB2   TYPE= HC    CHARge=  0.0515   END  ! 
MODIFY ATOM  CG    TYPE= C     CHARge=  0.5833   END  ! 
MODIFY ATOM  OD1   TYPE= O     CHARge= -0.5744   END  ! 
MODIFY ATOM  ND2   TYPE= N     CHARge= -0.8634   END  ! 
MODIFY ATOM  HD21  TYPE= H     CHARge=  0.4097   END  ! 
MODIFY ATOM  HD22  TYPE= H     CHARge=  0.4097   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.6163   END  ! 
MODIFY ATOM  O     TYPE= O     CHARge= -0.5722   END  ! 
ADD BOND  HT1   N    
ADD BOND  HT2   N    
ADD BOND  HT3   N    

ADD  DONOR HT1 N
ADD  DONOR HT2 N
ADD  DONOR HT3 N

ADD  IC HT1  N    CA   C     0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC HT2  CA   *N   HT1   0.0000  0.0000  120.0000  0.0000  0.0000
ADD  IC HT3  CA   *N   HT2   0.0000  0.0000  120.0000  0.0000  0.0000

END
!-------------------------------------------------------------

PRES  CASN  !   -1.0
DELETE ATOM  O     END ! 
MODIFY ATOM  N     TYPE= N     CHARge= -0.3821   END  ! 0
MODIFY ATOM  HN    TYPE= H     CHARge=  0.2681   END  ! 0
MODIFY ATOM  CA    TYPE= CT    CHARge= -0.2080   END  ! 0
MODIFY ATOM  HA    TYPE= H1    CHARge=  0.1358   END  ! 0
MODIFY ATOM  CB    TYPE= CT    CHARge= -0.2299   END  ! 0
MODIFY ATOM  HB1   TYPE= HC    CHARge=  0.1023   END  ! 0
MODIFY ATOM  HB2   TYPE= HC    CHARge=  0.1023   END  ! 0
MODIFY ATOM  CG    TYPE= C     CHARge=  0.7153   END  ! 0
MODIFY ATOM  OD1   TYPE= O     CHARge= -0.6010   END  ! 0
MODIFY ATOM  ND2   TYPE= N     CHARge= -0.9084   END  ! 0
MODIFY ATOM  HD21  TYPE= H     CHARge=  0.4150   END  ! 0
MODIFY ATOM  HD22  TYPE= H     CHARge=  0.4150   END  ! 0
MODIFY ATOM  C     TYPE= C     CHARge=  0.8050   END  ! 0
ADD ATOM  OT1   TYPE= O2    CHARge= -0.8147   END  ! 0
ADD ATOM  OT2   TYPE= O2    CHARge= -0.8147   END  ! 
ADD BOND  C     OT2  
ADD BOND  C     OT1  
ADD  IMPROPER CA OT2 C  OT1
ADD  ACCEPTOR OT1 C
ADD  ACCEPTOR OT2 C
ADD  IC N    CA   C    OT2   0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC OT2  CA   *C   OT1   0.0000  0.0000  180.0000  0.0000  0.0000


END
!-------------------------------------------------------------


PRES  NASP  !      0.0
DELETE ATOM  HN    END ! 
MODIFY ATOM  N     TYPE= N3    CHARge=  0.0782   END  ! 0
ADD ATOM  HT1   TYPE= H     CHARge=  0.2200   END  ! 
ADD ATOM  HT2   TYPE= H     CHARge=  0.2200   END  ! 
ADD ATOM  HT3   TYPE= H     CHARge=  0.2200   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge=  0.0292   END  ! 
MODIFY ATOM  HA    TYPE= HP    CHARge=  0.1141   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge= -0.0235   END  ! 
MODIFY ATOM  HB1   TYPE= HC    CHARge= -0.0169   END  ! 
MODIFY ATOM  HB2   TYPE= HC    CHARge= -0.0169   END  ! 
MODIFY ATOM  CG    TYPE= C     CHARge=  0.8194   END  ! 
MODIFY ATOM  OD1   TYPE= O2    CHARge= -0.8084   END  ! 
MODIFY ATOM  OD2   TYPE= O2    CHARge= -0.8084   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.5621   END  ! 
MODIFY ATOM  O     TYPE= O     CHARge= -0.5889   END  ! 
ADD BOND  HT1   N    
ADD BOND  HT2   N    
ADD BOND  HT3   N    

ADD  DONOR HT1 N
ADD  DONOR HT2 N
ADD  DONOR HT3 N

ADD  IC HT1  N    CA   C     0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC HT2  CA   *N   HT1   0.0000  0.0000  120.0000  0.0000  0.0000
ADD  IC HT3  CA   *N   HT2   0.0000  0.0000  120.0000  0.0000  0.0000

END
!-------------------------------------------------------------

PRES  CASP  !   -2.0
DELETE ATOM  O     END ! 
MODIFY ATOM  N     TYPE= N     CHARge= -0.5192   END  ! 
MODIFY ATOM  HN    TYPE= H     CHARge=  0.3055   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge= -0.1817   END  ! 
MODIFY ATOM  HA    TYPE= H1    CHARge=  0.1046   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge= -0.0677   END  ! 
MODIFY ATOM  HB1   TYPE= HC    CHARge= -0.0212   END  ! 
MODIFY ATOM  HB2   TYPE= HC    CHARge= -0.0212   END  ! 
MODIFY ATOM  CG    TYPE= C     CHARge=  0.8851   END  ! 
MODIFY ATOM  OD1   TYPE= O2    CHARge= -0.8162   END  ! 
MODIFY ATOM  OD2   TYPE= O2    CHARge= -0.8162   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.7256   END  ! 
ADD ATOM  OT1   TYPE= O2    CHARge= -0.7887   END  ! 
ADD ATOM  OT2   TYPE= O2    CHARge= -0.7887   END  ! 
ADD BOND  C     OT2  
ADD BOND  C     OT1  
ADD  IMPROPER CA OT2 C  OT1
ADD  ACCEPTOR OT1 C
ADD  ACCEPTOR OT2 C
ADD  IC N    CA   C    OT2   0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC OT2  CA   *C   OT1   0.0000  0.0000  180.0000  0.0000  0.0000


END
!-------------------------------------------------------------




PRES  NCYS  !     1.0
DELETE ATOM  HN    END ! 
MODIFY ATOM  N     TYPE= N3    CHARge=  0.1325   END  ! 0
ADD ATOM  HT1   TYPE= H     CHARge=  0.2023   END  ! 
ADD ATOM  HT2   TYPE= H     CHARge=  0.2023   END  ! 
ADD ATOM  HT3   TYPE= H     CHARge=  0.2023   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge=  0.0927   END  ! 
MODIFY ATOM  HA    TYPE= HP    CHARge=  0.1411   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge= -0.1195   END  ! 
MODIFY ATOM  HB1   TYPE= H1    CHARge=  0.1188   END  ! 
MODIFY ATOM  HB2   TYPE= H1    CHARge=  0.1188   END  ! 
MODIFY ATOM  SG    TYPE= SH    CHARge= -0.3298   END  ! 
MODIFY ATOM  HG1   TYPE= HS    CHARge=  0.1975   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.6123   END  ! 
MODIFY ATOM  O     TYPE= O     CHARge= -0.5713   END  ! 
ADD BOND  HT1   N    
ADD BOND  HT2   N    
ADD BOND  HT3   N    

ADD  DONOR HT1 N
ADD  DONOR HT2 N
ADD  DONOR HT3 N

ADD  IC HT1  N    CA   C     0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC HT2  CA   *N   HT1   0.0000  0.0000  120.0000  0.0000  0.0000
ADD  IC HT3  CA   *N   HT2   0.0000  0.0000  120.0000  0.0000  0.0000


END
!-------------------------------------------------------------

PRES  CCYS  !     -1.0
DELETE ATOM  O     END ! 
MODIFY ATOM  N     TYPE= N     CHARge= -0.3821   END  ! 0
MODIFY ATOM  HN    TYPE= H     CHARge=  0.2681   END  ! 0
MODIFY ATOM  CA    TYPE= CT    CHARge= -0.1635   END  ! 0
MODIFY ATOM  HA    TYPE= H1    CHARge=  0.1396   END  ! 0
MODIFY ATOM  CB    TYPE= CT    CHARge= -0.1996   END  ! 0
MODIFY ATOM  HB1   TYPE= H1    CHARge=  0.1437   END  ! 0
MODIFY ATOM  HB2   TYPE= H1    CHARge=  0.1437   END  ! 0
MODIFY ATOM  SG    TYPE= SH    CHARge= -0.3102   END  ! 0
MODIFY ATOM  HG1   TYPE= HS    CHARge=  0.2068   END  ! 0
MODIFY ATOM  C     TYPE= C     CHARge=  0.7497   END  ! 0
ADD ATOM  OT1   TYPE= O2    CHARge= -0.7981   END  ! 0
ADD ATOM  OT2   TYPE= O2    CHARge= -0.7981   END  ! 0
ADD BOND  C     OT2  
ADD BOND  C     OT1  
ADD  IMPROPER CA OT2 C  OT1
ADD  ACCEPTOR OT1 C
ADD  ACCEPTOR OT2 C
ADD  IC N    CA   C    OT2   0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC OT2  CA   *C   OT1   0.0000  0.0000  180.0000  0.0000  0.0000
 

END
!-------------------------------------------------------------

PRES  NCYX  !    1.0
DELETE ATOM  HN    END ! 
MODIFY ATOM  N     TYPE= N3    CHARge=  0.2069   END  ! 0
ADD ATOM  HT1   TYPE= H     CHARge=  0.1815   END  ! 
ADD ATOM  HT2   TYPE= H     CHARge=  0.1815   END  ! 
ADD ATOM  HT3   TYPE= H     CHARge=  0.1815   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge=  0.1055   END  ! 
MODIFY ATOM  HA    TYPE= HP    CHARge=  0.0922   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge= -0.0277   END  ! 
MODIFY ATOM  HB1   TYPE= H1    CHARge=  0.0680   END  ! 
MODIFY ATOM  HB2   TYPE= H1    CHARge=  0.0680   END  ! 
MODIFY ATOM  SG    TYPE= S     CHARge= -0.0984   END  ! TYPE=SH changed to S
MODIFY ATOM  C     TYPE= C     CHARge=  0.6123   END  ! 
MODIFY ATOM  O     TYPE= O     CHARge= -0.5713   END  ! 
ADD BOND  HT1   N    
ADD BOND  HT2   N    
ADD BOND  HT3   N    

ADD  DONOR HT1 N
ADD  DONOR HT2 N
ADD  DONOR HT3 N

ADD  IC HT1  N    CA   C     0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC HT2  CA   *N   HT1   0.0000  0.0000  120.0000  0.0000  0.0000
ADD  IC HT3  CA   *N   HT2   0.0000  0.0000  120.0000  0.0000  0.0000


END
!-------------------------------------------------------------

PRES  CCYX  !   -1.0
DELETE ATOM  O     END ! 
MODIFY ATOM  N     TYPE= N     CHARge= -0.3821   END  ! 
MODIFY ATOM  HN    TYPE= H     CHARge=  0.2681   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge= -0.1318   END  ! 
MODIFY ATOM  HA    TYPE= H1    CHARge=  0.0938   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge= -0.1943   END  ! 
MODIFY ATOM  HB1   TYPE= H1    CHARge=  0.1228   END  ! 
MODIFY ATOM  HB2   TYPE= H1    CHARge=  0.1228   END  ! 
MODIFY ATOM  SG    TYPE= S     CHARge= -0.0529   END  !  TYPE=SH changed to S
MODIFY ATOM  C     TYPE= C     CHARge=  0.7618   END  ! 
ADD ATOM  OT1   TYPE= O2    CHARge= -0.8041   END  ! 
ADD ATOM  OT2   TYPE= O2    CHARge= -0.8041   END  ! 
ADD BOND  C     OT2  
ADD BOND  C     OT1  
ADD  IMPROPER CA OT2 C  OT1
ADD  ACCEPTOR OT1 C
ADD  ACCEPTOR OT2 C
ADD  IC N    CA   C    OT2   0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC OT2  CA   *C   OT1   0.0000  0.0000  180.0000  0.0000  0.0000



END
!-------------------------------------------------------------

PRES  NGLN  !   +1.0
DELETE ATOM  HN    END ! 
MODIFY ATOM  N     TYPE= N3    CHARge=  0.1493   END  ! 30
ADD ATOM  HT1   TYPE= H     CHARge=  0.1996   END  ! 
ADD ATOM  HT2   TYPE= H     CHARge=  0.1996   END  ! 
ADD ATOM  HT3   TYPE= H     CHARge=  0.1996   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge=  0.0536   END  ! 
MODIFY ATOM  HA    TYPE= HP    CHARge=  0.1015   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge=  0.0651   END  ! 
MODIFY ATOM  HB1   TYPE= HC    CHARge=  0.0050   END  ! 
MODIFY ATOM  HB2   TYPE= HC    CHARge=  0.0050   END  ! 
MODIFY ATOM  CG    TYPE= CT    CHARge= -0.0903   END  ! 
MODIFY ATOM  HG1   TYPE= HC    CHARge=  0.0331   END  ! 
MODIFY ATOM  HG2   TYPE= HC    CHARge=  0.0331   END  ! 
MODIFY ATOM  CD    TYPE= C     CHARge=  0.7354   END  ! 
MODIFY ATOM  OE1   TYPE= O     CHARge= -0.6133   END  ! 
MODIFY ATOM  NE2   TYPE= N     CHARge= -1.0031   END  ! 
MODIFY ATOM  HE21  TYPE= H     CHARge=  0.4429   END  ! 
MODIFY ATOM  HE22  TYPE= H     CHARge=  0.4429   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.6123   END  ! 
MODIFY ATOM  O     TYPE= O     CHARge= -0.5713   END  ! 
ADD BOND  HT1   N    
ADD BOND  HT2   N    
ADD BOND  HT3   N    

ADD  DONOR HT1 N
ADD  DONOR HT2 N
ADD  DONOR HT3 N

ADD  IC HT1  N    CA   C     0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC HT2  CA   *N   HT1   0.0000  0.0000  120.0000  0.0000  0.0000
ADD  IC HT3  CA   *N   HT2   0.0000  0.0000  120.0000  0.0000  0.0000


END
!-------------------------------------------------------------

PRES  CGLN  !   -1.0
DELETE ATOM  O     END ! 
MODIFY ATOM  N     TYPE= N     CHARge= -0.3821   END  ! 0
MODIFY ATOM  HN    TYPE= H     CHARge=  0.2681   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge= -0.2248   END  ! 
MODIFY ATOM  HA    TYPE= H1    CHARge=  0.1232   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge= -0.0664   END  ! 
MODIFY ATOM  HB1   TYPE= HC    CHARge=  0.0452   END  ! 
MODIFY ATOM  HB2   TYPE= HC    CHARge=  0.0452   END  ! 
MODIFY ATOM  CG    TYPE= CT    CHARge= -0.0210   END  ! 
MODIFY ATOM  HG1   TYPE= HC    CHARge=  0.0203   END  ! 
MODIFY ATOM  HG2   TYPE= HC    CHARge=  0.0203   END  ! 
MODIFY ATOM  CD    TYPE= C     CHARge=  0.7093   END  ! 
MODIFY ATOM  OE1   TYPE= O     CHARge= -0.6098   END  ! 
MODIFY ATOM  NE2   TYPE= N     CHARge= -0.9574   END  ! 
MODIFY ATOM  HE21  TYPE= H     CHARge=  0.4304   END  ! 
MODIFY ATOM  HE22  TYPE= H     CHARge=  0.4304   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.7775   END  ! 
ADD ATOM  OT1   TYPE= O2    CHARge= -0.8042   END  ! 
ADD ATOM  OT2   TYPE= O2    CHARge= -0.8042   END  ! 
ADD BOND  C     OT2  
ADD BOND  C     OT1  
ADD  IMPROPER CA OT2 C  OT1
ADD  ACCEPTOR OT1 C
ADD  ACCEPTOR OT2 C
ADD  IC N    CA   C    OT2   0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC OT2  CA   *C   OT1   0.0000  0.0000  180.0000  0.0000  0.0000


END

!-------------------------------------------------------------

PRES  NGLU  !    0.0
DELETE ATOM  HN    END ! 
MODIFY ATOM  N     TYPE= N3    CHARge=  0.0017   END  ! 0
ADD ATOM  HT1   TYPE= H     CHARge=  0.2391   END  ! 
ADD ATOM  HT2   TYPE= H     CHARge=  0.2391   END  ! 
ADD ATOM  HT3   TYPE= H     CHARge=  0.2391   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge=  0.0588   END  ! 
MODIFY ATOM  HA    TYPE= HP    CHARge=  0.1202   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge=  0.0909   END  ! 
MODIFY ATOM  HB1   TYPE= HC    CHARge= -0.0232   END  ! 
MODIFY ATOM  HB2   TYPE= HC    CHARge= -0.0232   END  ! 
MODIFY ATOM  CG    TYPE= CT    CHARge= -0.0236   END  ! 
MODIFY ATOM  HG1   TYPE= HC    CHARge= -0.0315   END  ! 
MODIFY ATOM  HG2   TYPE= HC    CHARge= -0.0315   END  ! 
MODIFY ATOM  CD    TYPE= C     CHARge=  0.8087   END  ! 
MODIFY ATOM  OE1   TYPE= O2    CHARge= -0.8189   END  ! 
MODIFY ATOM  OE2   TYPE= O2    CHARge= -0.8189   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.5621   END  ! 
MODIFY ATOM  O     TYPE= O     CHARge= -0.5889   END  ! 

ADD BOND  HT1   N    
ADD BOND  HT2   N    
ADD BOND  HT3   N    

ADD  DONOR HT1 N
ADD  DONOR HT2 N
ADD  DONOR HT3 N

ADD  IC HT1  N    CA   C     0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC HT2  CA   *N   HT1   0.0000  0.0000  120.0000  0.0000  0.0000
ADD  IC HT3  CA   *N   HT2   0.0000  0.0000  120.0000  0.0000  0.0000



END
!-------------------------------------------------------------

PRES  CGLU  !   -2.0
DELETE ATOM  O     END ! 
MODIFY ATOM  N     TYPE= N     CHARge= -0.5192   END  ! 
MODIFY ATOM  HN    TYPE= H     CHARge=  0.3055   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge= -0.2059   END  ! 
MODIFY ATOM  HA    TYPE= H1    CHARge=  0.1399   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge=  0.0071   END  ! 
MODIFY ATOM  HB1   TYPE= HC    CHARge= -0.0078   END  ! 
MODIFY ATOM  HB2   TYPE= HC    CHARge= -0.0078   END  ! 
MODIFY ATOM  CG    TYPE= CT    CHARge=  0.0675   END  ! 
MODIFY ATOM  HG1   TYPE= HC    CHARge= -0.0548   END  ! 
MODIFY ATOM  HG2   TYPE= HC    CHARge= -0.0548   END  ! 
MODIFY ATOM  CD    TYPE= C     CHARge=  0.8183   END  ! 
MODIFY ATOM  OE1   TYPE= O2    CHARge= -0.8220   END  ! 
MODIFY ATOM  OE2   TYPE= O2    CHARge= -0.8220   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.7420   END  ! 
ADD ATOM  OT1   TYPE= O2    CHARge= -0.7930   END  ! 
ADD ATOM  OT2   TYPE= O2    CHARge= -0.7930   END  ! 

ADD BOND  C     OT2  
ADD BOND  C     OT1  
ADD  IMPROPER CA OT2 C  OT1
ADD  ACCEPTOR OT1 C
ADD  ACCEPTOR OT2 C
ADD  IC N    CA   C    OT2   0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC OT2  CA   *C   OT1   0.0000  0.0000  180.0000  0.0000  0.0000


END
!-------------------------------------------------------------
 

PRES  NGLY  !      1.0
DELETE ATOM   HN    END ! 
MODIFY ATOM   N     TYPE= N3    CHARge=  0.2943   END  ! 
ADD ATOM   HT1   TYPE= H     CHARge=  0.1642   END  ! 
ADD ATOM   HT2   TYPE= H     CHARge=  0.1642   END  ! 
ADD ATOM   HT3   TYPE= H     CHARge=  0.1642   END  ! 
MODIFY ATOM   CA    TYPE= CT    CHARge= -0.0100   END  ! 
MODIFY ATOM   HA1   TYPE= HP    CHARge=  0.0895   END  ! 
MODIFY ATOM   HA2   TYPE= HP    CHARge=  0.0895   END  ! 
MODIFY ATOM   C     TYPE= C     CHARge=  0.6163   END  ! 
MODIFY ATOM   O     TYPE= O     CHARge= -0.5722   END  ! 

ADD BOND   HT1    N    
ADD BOND   HT2    N    
ADD BOND   HT3    N    

ADD  DONOR  HT1  N
ADD  DONOR  HT2  N
ADD  DONOR  HT3  N

ADD  IC HT1  N    CA   C     0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC HT2  CA   *N   HT1   0.0000  0.0000  120.0000  0.0000  0.0000
ADD  IC HT3  CA   *N   HT2   0.0000  0.0000  120.0000  0.0000  0.0000

END
!-------------------------------------------------------------


PRES  CGLY  !    -1.0
DELETE ATOM  O     END ! 
MODIFY ATOM  N     TYPE= N     CHARge= -0.3821   END  ! 
MODIFY ATOM  HN    TYPE= H     CHARge=  0.2681   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge= -0.2493   END  ! 
MODIFY ATOM  HA1   TYPE= H1    CHARge=  0.1056   END  ! 
MODIFY ATOM  HA2   TYPE= H1    CHARge=  0.1056   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.7231   END  ! 
ADD ATOM  OT1   TYPE= O2    CHARge= -0.7855   END  ! 
ADD ATOM  OT2   TYPE= O2    CHARge= -0.7855   END  ! 

ADD BOND  C     OT2  
ADD BOND  C     OT1  
ADD  IMPROPER CA OT2 C  OT1
ADD  ACCEPTOR OT1 C
ADD  ACCEPTOR OT2 C
ADD  IC N    CA   C    OT2   0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC OT2  CA   *C   OT1   0.0000  0.0000  180.0000  0.0000  0.0000


END
!-------------------------------------------------------------

PRES  NHIS  !     1.0
DELETE ATOM  HN    END ! 
MODIFY ATOM  N     TYPE= N3    CHARge=  0.1542   END  ! 
ADD ATOM  HT1   TYPE= H     CHARge=  0.1963   END  ! 
ADD ATOM  HT2   TYPE= H     CHARge=  0.1963   END  ! 
ADD ATOM  HT3   TYPE= H     CHARge=  0.1963   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge=  0.0964   END  ! 
MODIFY ATOM  HA    TYPE= HP    CHARge=  0.0958   END  ! 
MODIFY ATOM  ND1   TYPE= NA    CHARge= -0.3819   END  ! 
MODIFY ATOM  HD1   TYPE= H     CHARge=  0.3632   END  ! 
MODIFY ATOM  CG    TYPE= CC    CHARge= -0.0399   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge=  0.0259   END  ! 
MODIFY ATOM  HB1   TYPE= HC    CHARge=  0.0209   END  ! 
MODIFY ATOM  HB2   TYPE= HC    CHARge=  0.0209   END  ! 
MODIFY ATOM  NE2   TYPE= NB    CHARge= -0.5711   END  ! 
MODIFY ATOM  CD2   TYPE= CV    CHARge=  0.1046   END  ! 
MODIFY ATOM  HD2   TYPE= H4    CHARge=  0.1299   END  ! 
MODIFY ATOM  CE1   TYPE= CR    CHARge=  0.2127   END  ! 
MODIFY ATOM  HE1   TYPE= H5    CHARge=  0.1385   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.6123   END  ! 
MODIFY ATOM  O     TYPE= O     CHARge= -0.5713   END  ! 

ADD BOND  HT1   N    
ADD BOND  HT2   N    
ADD BOND  HT3   N    

ADD  DONOR HT1 N
ADD  DONOR HT2 N
ADD  DONOR HT3 N

ADD  IC HT1  N    CA   C     0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC HT2  CA   *N   HT1   0.0000  0.0000  120.0000  0.0000  0.0000
ADD  IC HT3  CA   *N   HT2   0.0000  0.0000  120.0000  0.0000  0.0000


END

!-------------------------------------------------------------


PRES  CHIS  !    -1.0
DELETE ATOM  O     END ! 
MODIFY ATOM  N     TYPE= N     CHARge= -0.3821   END  ! 
MODIFY ATOM  HN    TYPE= H     CHARge=  0.2681   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge= -0.1739   END  ! 
MODIFY ATOM  HA    TYPE= H1    CHARge=  0.1100   END  ! 
MODIFY ATOM  ND1   TYPE= NA    CHARge= -0.3892   END  ! 
MODIFY ATOM  HD1   TYPE= H     CHARge=  0.3755   END  ! 
MODIFY ATOM  CG    TYPE= CC    CHARge=  0.0293   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge= -0.1046   END  ! 
MODIFY ATOM  HB1   TYPE= HC    CHARge=  0.0565   END  ! 
MODIFY ATOM  HB2   TYPE= HC    CHARge=  0.0565   END  ! 
MODIFY ATOM  NE2   TYPE= NB    CHARge= -0.5629   END  ! 
MODIFY ATOM  CD2   TYPE= CV    CHARge=  0.1001   END  ! 
MODIFY ATOM  HD2   TYPE= H4    CHARge=  0.1241   END  ! 
MODIFY ATOM  CE1   TYPE= CR    CHARge=  0.1925   END  ! 
MODIFY ATOM  HE1   TYPE= H5    CHARge=  0.1418   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.7615   END  ! 
ADD ATOM  OT1   TYPE= O2    CHARge= -0.8016   END  ! 
ADD ATOM  OT2   TYPE= O2    CHARge= -0.8016   END  ! 

ADD BOND  C     OT2  
ADD BOND  C     OT1  
ADD  IMPROPER CA OT2 C  OT1
ADD  ACCEPTOR OT1 C
ADD  ACCEPTOR OT2 C
ADD  IC N    CA   C    OT2   0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC OT2  CA   *C   OT1   0.0000  0.0000  180.0000  0.0000  0.0000


END

!-------------------------------------------------------------

PRES  NHIE  !     1.0
DELETE ATOM  HN    END ! 
MODIFY ATOM  N     TYPE= N3    CHARge=  0.1472   END  ! 
ADD ATOM  HT1   TYPE= H     CHARge=  0.2016   END  ! 
ADD ATOM  HT2   TYPE= H     CHARge=  0.2016   END  ! 
ADD ATOM  HT3   TYPE= H     CHARge=  0.2016   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge=  0.0236   END  ! 
MODIFY ATOM  HA    TYPE= HP    CHARge=  0.1380   END  ! 
MODIFY ATOM  NE2   TYPE= NA    CHARge= -0.2781   END  ! 
MODIFY ATOM  HE2   TYPE= H     CHARge=  0.3324   END  ! 
MODIFY ATOM  CD2   TYPE= CW    CHARge= -0.2349   END  ! 
MODIFY ATOM  HD2   TYPE= H4    CHARge=  0.1963   END  ! 
MODIFY ATOM  ND1   TYPE= NB    CHARge= -0.5579   END  ! 
MODIFY ATOM  CG    TYPE= CC    CHARge=  0.1740   END  ! 
MODIFY ATOM  CE1   TYPE= CR    CHARge=  0.1804   END  ! 
MODIFY ATOM  HE1   TYPE= H5    CHARge=  0.1397   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge=  0.0489   END  ! 
MODIFY ATOM  HB1   TYPE= HC    CHARge=  0.0223   END  ! 
MODIFY ATOM  HB2   TYPE= HC    CHARge=  0.0223   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.6123   END  ! 
MODIFY ATOM  O     TYPE= O     CHARge= -0.5713   END  ! 

ADD BOND  HT1   N    
ADD BOND  HT2   N    
ADD BOND  HT3   N    

ADD  DONOR HT1 N
ADD  DONOR HT2 N
ADD  DONOR HT3 N

ADD  IC HT1  N    CA   C     0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC HT2  CA   *N   HT1   0.0000  0.0000  120.0000  0.0000  0.0000
ADD  IC HT3  CA   *N   HT2   0.0000  0.0000  120.0000  0.0000  0.0000



END

!-------------------------------------------------------------

PRES  CHIE  !   -1.0
DELETE ATOM  O     END ! 
MODIFY ATOM  N     TYPE= N     CHARge= -0.3821   END  ! 
MODIFY ATOM  HN    TYPE= H     CHARge=  0.2681   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge= -0.2699   END  ! 
MODIFY ATOM  HA    TYPE= H1    CHARge=  0.1650   END  ! 
MODIFY ATOM  NE2   TYPE= NA    CHARge= -0.2670   END  ! 
MODIFY ATOM  HE2   TYPE= H     CHARge=  0.3319   END  ! 
MODIFY ATOM  CD2   TYPE= CW    CHARge= -0.2588   END  ! 
MODIFY ATOM  HD2   TYPE= H4    CHARge=  0.1957   END  ! 
MODIFY ATOM  ND1   TYPE= NB    CHARge= -0.5517   END  ! 
MODIFY ATOM  CG    TYPE= CC    CHARge=  0.2724   END  ! 
MODIFY ATOM  CE1   TYPE= CR    CHARge=  0.1558   END  ! 
MODIFY ATOM  HE1   TYPE= H5    CHARge=  0.1448   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge= -0.1068   END  ! 
MODIFY ATOM  HB1   TYPE= HC    CHARge=  0.0620   END  ! 
MODIFY ATOM  HB2   TYPE= HC    CHARge=  0.0620   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.7916   END  ! 
ADD ATOM  OT1   TYPE= O2    CHARge= -0.8065   END  ! 
ADD ATOM  OT2   TYPE= O2    CHARge= -0.8065   END  ! 

ADD BOND  C     OT2  
ADD BOND  C     OT1  
ADD  IMPROPER CA OT2 C  OT1
ADD  ACCEPTOR OT1 C
ADD  ACCEPTOR OT2 C
ADD  IC N    CA   C    OT2   0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC OT2  CA   *C   OT1   0.0000  0.0000  180.0000  0.0000  0.0000


END
!-------------------------------------------------------------

PRES  NHIP  !   2.0
DELETE ATOM  HN    END ! 
MODIFY ATOM  N     TYPE= N3    CHARge=  0.2560   END  ! 
ADD ATOM  HT1   TYPE= H     CHARge=  0.1704   END  ! 
ADD ATOM  HT2   TYPE= H     CHARge=  0.1704   END  ! 
ADD ATOM  HT3   TYPE= H     CHARge=  0.1704   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge=  0.0581   END  ! 
MODIFY ATOM  HA    TYPE= HP    CHARge=  0.1047   END  ! 
MODIFY ATOM  ND1   TYPE= NA    CHARge= -0.1510   END  ! 
MODIFY ATOM  HD1   TYPE= H     CHARge=  0.3821   END  ! 
MODIFY ATOM  NE2   TYPE= NA    CHARge= -0.1739   END  ! 
MODIFY ATOM  HE2   TYPE= H     CHARge=  0.3921   END  ! 
MODIFY ATOM  CE1   TYPE= CR    CHARge= -0.0011   END  ! 
MODIFY ATOM  HE1   TYPE= H5    CHARge=  0.2645   END  ! 
MODIFY ATOM  CD2   TYPE= CW    CHARge= -0.1433   END  ! 
MODIFY ATOM  HD2   TYPE= H4    CHARge=  0.2495   END  ! 
MODIFY ATOM  CG    TYPE= CC    CHARge= -0.0236   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge=  0.0484   END  ! 
MODIFY ATOM  HB1   TYPE= HC    CHARge=  0.0531   END  ! 
MODIFY ATOM  HB2   TYPE= HC    CHARge=  0.0531   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.7214   END  ! 
MODIFY ATOM  O     TYPE= O     CHARge= -0.6013   END  ! 

ADD BOND  HT1   N    
ADD BOND  HT2   N    
ADD BOND  HT3   N    

ADD  DONOR HT1 N
ADD  DONOR HT2 N
ADD  DONOR HT3 N

ADD  IC HT1  N    CA   C     0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC HT2  CA   *N   HT1   0.0000  0.0000  120.0000  0.0000  0.0000
ADD  IC HT3  CA   *N   HT2   0.0000  0.0000  120.0000  0.0000  0.0000


END
!-------------------------------------------------------------

PRES  CHIP  !   0.0
DELETE ATOM  O     END ! 
MODIFY ATOM  N     TYPE= N     CHARge= -0.3481   END  ! 
MODIFY ATOM  HN    TYPE= H     CHARge=  0.2764   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge= -0.1445   END  ! 
MODIFY ATOM  HA    TYPE= H1    CHARge=  0.1115   END  ! 
MODIFY ATOM  ND1   TYPE= NA    CHARge= -0.1501   END  ! 
MODIFY ATOM  HD1   TYPE= H     CHARge=  0.3883   END  ! 
MODIFY ATOM  NE2   TYPE= NA    CHARge= -0.1683   END  ! 
MODIFY ATOM  HE2   TYPE= H     CHARge=  0.3913   END  ! 
MODIFY ATOM  CE1   TYPE= CR    CHARge= -0.0251   END  ! 
MODIFY ATOM  HE1   TYPE= H5    CHARge=  0.2694   END  ! 
MODIFY ATOM  CD2   TYPE= CW    CHARge= -0.1256   END  ! 
MODIFY ATOM  HD2   TYPE= H4    CHARge=  0.2336   END  ! 
MODIFY ATOM  CG    TYPE= CC    CHARge=  0.0298   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge= -0.0800   END  ! 
MODIFY ATOM  HB1   TYPE= HC    CHARge=  0.0868   END  ! 
MODIFY ATOM  HB2   TYPE= HC    CHARge=  0.0868   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.8032   END  ! 
ADD ATOM  OT1   TYPE= O2    CHARge= -0.8177   END  ! 
ADD ATOM  OT2   TYPE= O2    CHARge= -0.8177   END  ! 

ADD BOND  C     OT2  
ADD BOND  C     OT1  
ADD  IMPROPER CA OT2 C  OT1
ADD  ACCEPTOR OT1 C
ADD  ACCEPTOR OT2 C
ADD  IC N    CA   C    OT2   0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC OT2  CA   *C   OT1   0.0000  0.0000  180.0000  0.0000  0.0000

END
!-------------------------------------------------------------

PRES  NILE  !  1.0
DELETE ATOM  HN    END ! 
MODIFY ATOM  N     TYPE= N3    CHARge=  0.0311   END  ! 10
ADD ATOM  HT1   TYPE= H     CHARge=  0.2329   END  ! 90
ADD ATOM  HT2   TYPE= H     CHARge=  0.2329   END  ! 90
ADD ATOM  HT3   TYPE= H     CHARge=  0.2329   END  ! 90
MODIFY ATOM  CA    TYPE= CT    CHARge=  0.0257   END  ! 70
MODIFY ATOM  HA    TYPE= HP    CHARge=  0.1031   END  ! 10
MODIFY ATOM  CB    TYPE= CT    CHARge=  0.1885   END  ! 50
MODIFY ATOM  HB    TYPE= HC    CHARge=  0.0213   END  ! 30
MODIFY ATOM  CG2   TYPE= CT    CHARge= -0.3720   END  ! 00
MODIFY ATOM  HG21  TYPE= HC    CHARge=  0.0947   END  ! 70
MODIFY ATOM  HG22  TYPE= HC    CHARge=  0.0947   END  ! 70
MODIFY ATOM  HG23  TYPE= HC    CHARge=  0.0947   END  ! 70
MODIFY ATOM  CG1   TYPE= CT    CHARge= -0.0387   END  ! 70
MODIFY ATOM  HG11  TYPE= HC    CHARge=  0.0201   END  ! 10
MODIFY ATOM  HG12  TYPE= HC    CHARge=  0.0201   END  ! 10
MODIFY ATOM  CD    TYPE= CT    CHARge= -0.0908   END  ! 80
MODIFY ATOM  HD1   TYPE= HC    CHARge=  0.0226   END  ! 60
MODIFY ATOM  HD2   TYPE= HC    CHARge=  0.0226   END  ! 60
MODIFY ATOM  HD3   TYPE= HC    CHARge=  0.0226   END  ! 60
MODIFY ATOM  C     TYPE= C     CHARge=  0.6123   END  ! 30
MODIFY ATOM  O     TYPE= O     CHARge= -0.5713   END  ! 30

ADD BOND  HT1   N    
ADD BOND  HT2   N    
ADD BOND  HT3   N    

ADD  DONOR HT1 N
ADD  DONOR HT2 N
ADD  DONOR HT3 N

ADD  IC HT1  N    CA   C     0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC HT2  CA   *N   HT1   0.0000  0.0000  120.0000  0.0000  0.0000
ADD  IC HT3  CA   *N   HT2   0.0000  0.0000  120.0000  0.0000  0.0000


END
!-------------------------------------------------------------

PRES  CILE  !    -1.0
DELETE ATOM  O     END ! 
MODIFY ATOM  N     TYPE= N     CHARge= -0.3821   END  ! 0
MODIFY ATOM  HN    TYPE= H     CHARge=  0.2681   END  ! 0
MODIFY ATOM  CA    TYPE= CT    CHARge= -0.3100   END  ! 0
MODIFY ATOM  HA    TYPE= H1    CHARge=  0.1375   END  ! 0
MODIFY ATOM  CB    TYPE= CT    CHARge=  0.0363   END  ! 0
MODIFY ATOM  HB    TYPE= HC    CHARge=  0.0766   END  ! 0
MODIFY ATOM  CG2   TYPE= CT    CHARge= -0.3498   END  ! 0
MODIFY ATOM  HG21  TYPE= HC    CHARge=  0.1021   END  ! 0
MODIFY ATOM  HG22  TYPE= HC    CHARge=  0.1021   END  ! 0
MODIFY ATOM  HG23  TYPE= HC    CHARge=  0.1021   END  ! 0
MODIFY ATOM  CG1   TYPE= CT    CHARge= -0.0323   END  ! 0
MODIFY ATOM  HG11  TYPE= HC    CHARge=  0.0321   END  ! 0
MODIFY ATOM  HG12  TYPE= HC    CHARge=  0.0321   END  ! 0
MODIFY ATOM  CD    TYPE= CT    CHARge= -0.0699   END  ! 0
MODIFY ATOM  HD1   TYPE= HC    CHARge=  0.0196   END  ! 0
MODIFY ATOM  HD2   TYPE= HC    CHARge=  0.0196   END  ! 0
MODIFY ATOM  HD3   TYPE= HC    CHARge=  0.0196   END  ! 0
MODIFY ATOM  C     TYPE= C     CHARge=  0.8343   END  ! 0
ADD ATOM  OT1   TYPE= O2    CHARge= -0.8190   END  ! 0
ADD ATOM  OT2   TYPE= O2    CHARge= -0.8190   END  ! 0

ADD BOND  C     OT2  
ADD BOND  C     OT1  
ADD  IMPROPER CA OT2 C  OT1
ADD  ACCEPTOR OT1 C
ADD  ACCEPTOR OT2 C
ADD  IC N    CA   C    OT2   0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC OT2  CA   *C   OT1   0.0000  0.0000  180.0000  0.0000  0.0000

END
!-------------------------------------------------------------

PRES  NLEU  !    1.0
DELETE ATOM  HN    END ! 
MODIFY ATOM  N     TYPE= N3    CHARge=  0.1010   END  ! 
ADD ATOM  HT1   TYPE= H     CHARge=  0.2148   END  ! 
ADD ATOM  HT2   TYPE= H     CHARge=  0.2148   END  ! 
ADD ATOM  HT3   TYPE= H     CHARge=  0.2148   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge=  0.0104   END  ! 
MODIFY ATOM  HA    TYPE= HP    CHARge=  0.1053   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge= -0.0244   END  ! 
MODIFY ATOM  HB1   TYPE= HC    CHARge=  0.0256   END  ! 
MODIFY ATOM  HB2   TYPE= HC    CHARge=  0.0256   END  ! 
MODIFY ATOM  CG    TYPE= CT    CHARge=  0.3421   END  ! 
MODIFY ATOM  HG    TYPE= HC    CHARge= -0.0380   END  ! 
MODIFY ATOM  CD1   TYPE= CT    CHARge= -0.4106   END  ! 
MODIFY ATOM  HD11  TYPE= HC    CHARge=  0.0980   END  ! 
MODIFY ATOM  HD12  TYPE= HC    CHARge=  0.0980   END  ! 
MODIFY ATOM  HD13  TYPE= HC    CHARge=  0.0980   END  ! 
MODIFY ATOM  CD2   TYPE= CT    CHARge= -0.4104   END  ! 
MODIFY ATOM  HD21  TYPE= HC    CHARge=  0.0980   END  ! 
MODIFY ATOM  HD22  TYPE= HC    CHARge=  0.0980   END  ! 
MODIFY ATOM  HD23  TYPE= HC    CHARge=  0.0980   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.6123   END  ! 
MODIFY ATOM  O     TYPE= O     CHARge= -0.5713   END  ! 

ADD BOND  HT1   N    
ADD BOND  HT2   N    
ADD BOND  HT3   N    

ADD  DONOR HT1 N
ADD  DONOR HT2 N
ADD  DONOR HT3 N

ADD  IC HT1  N    CA   C     0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC HT2  CA   *N   HT1   0.0000  0.0000  120.0000  0.0000  0.0000
ADD  IC HT3  CA   *N   HT2   0.0000  0.0000  120.0000  0.0000  0.0000


END
!-------------------------------------------------------------

PRES  CLEU  !   -1.0
DELETE ATOM  O     END ! 
MODIFY ATOM  N     TYPE= N     CHARge= -0.3821   END  ! 
MODIFY ATOM  HN    TYPE= H     CHARge=  0.2681   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge= -0.2847   END  ! 
MODIFY ATOM  HA    TYPE= H1    CHARge=  0.1346   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge= -0.2469   END  ! 
MODIFY ATOM  HB1   TYPE= HC    CHARge=  0.0974   END  ! 
MODIFY ATOM  HB2   TYPE= HC    CHARge=  0.0974   END  ! 
MODIFY ATOM  CG    TYPE= CT    CHARge=  0.3706   END  ! 
MODIFY ATOM  HG    TYPE= HC    CHARge= -0.0374   END  ! 
MODIFY ATOM  CD1   TYPE= CT    CHARge= -0.4163   END  ! 
MODIFY ATOM  HD11  TYPE= HC    CHARge=  0.1038   END  ! 
MODIFY ATOM  HD12  TYPE= HC    CHARge=  0.1038   END  ! 
MODIFY ATOM  HD13  TYPE= HC    CHARge=  0.1038   END  ! 
MODIFY ATOM  CD2   TYPE= CT    CHARge= -0.4163   END  ! 
MODIFY ATOM  HD21  TYPE= HC    CHARge=  0.1038   END  ! 
MODIFY ATOM  HD22  TYPE= HC    CHARge=  0.1038   END  ! 
MODIFY ATOM  HD23  TYPE= HC    CHARge=  0.1038   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.8326   END  ! 
ADD ATOM  OT1   TYPE= O2    CHARge= -0.8199   END  ! 
ADD ATOM  OT2   TYPE= O2    CHARge= -0.8199   END  ! 

ADD BOND  C     OT2  
ADD BOND  C     OT1  
ADD  IMPROPER CA OT2 C  OT1
ADD  ACCEPTOR OT1 C
ADD  ACCEPTOR OT2 C
ADD  IC N    CA   C    OT2   0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC OT2  CA   *C   OT1   0.0000  0.0000  180.0000  0.0000  0.0000

END
!-------------------------------------------------------------

PRES  NLYS  !   2.0
DELETE ATOM  HN    END ! 
MODIFY ATOM  N     TYPE= N3    CHARge=  0.0966   END  ! 0
ADD ATOM  HT1   TYPE= H     CHARge=  0.2165   END  ! 
ADD ATOM  HT2   TYPE= H     CHARge=  0.2165   END  ! 
ADD ATOM  HT3   TYPE= H     CHARge=  0.2165   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge= -0.0015   END  ! 
MODIFY ATOM  HA    TYPE= HP    CHARge=  0.1180   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge=  0.0212   END  ! 
MODIFY ATOM  HB1   TYPE= HC    CHARge=  0.0283   END  ! 
MODIFY ATOM  HB2   TYPE= HC    CHARge=  0.0283   END  ! 
MODIFY ATOM  CG    TYPE= CT    CHARge= -0.0048   END  ! 
MODIFY ATOM  HG1   TYPE= HC    CHARge=  0.0121   END  ! 
MODIFY ATOM  HG2   TYPE= HC    CHARge=  0.0121   END  ! 
MODIFY ATOM  CD    TYPE= CT    CHARge= -0.0608   END  ! 
MODIFY ATOM  HD1   TYPE= HC    CHARge=  0.0633   END  ! 
MODIFY ATOM  HD2   TYPE= HC    CHARge=  0.0633   END  ! 
MODIFY ATOM  CE    TYPE= CT    CHARge= -0.0181   END  ! 
MODIFY ATOM  HE1   TYPE= HP    CHARge=  0.1171   END  ! 
MODIFY ATOM  HE2   TYPE= HP    CHARge=  0.1171   END  ! 
MODIFY ATOM  NZ    TYPE= N3    CHARge= -0.3764   END  ! 
MODIFY ATOM  HZ1   TYPE= H     CHARge=  0.3382   END  ! 
MODIFY ATOM  HZ2   TYPE= H     CHARge=  0.3382   END  ! 
MODIFY ATOM  HZ3   TYPE= H     CHARge=  0.3382   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.7214   END  ! 
MODIFY ATOM  O     TYPE= O     CHARge= -0.6013   END  ! 

ADD BOND  HT1   N    
ADD BOND  HT2   N    
ADD BOND  HT3   N    

ADD  DONOR HT1 N
ADD  DONOR HT2 N
ADD  DONOR HT3 N

ADD  IC HT1  N    CA   C     0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC HT2  CA   *N   HT1   0.0000  0.0000  120.0000  0.0000  0.0000
ADD  IC HT3  CA   *N   HT2   0.0000  0.0000  120.0000  0.0000  0.0000


END
!-------------------------------------------------------------

PRES  CLYS  !    0.0
DELETE ATOM  O     END ! 
MODIFY ATOM  N     TYPE= N     CHARge= -0.3481   END  ! 0
MODIFY ATOM  HN    TYPE= H     CHARge=  0.2764   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge= -0.2903   END  ! 
MODIFY ATOM  HA    TYPE= H1    CHARge=  0.1438   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge= -0.0538   END  ! 
MODIFY ATOM  HB1   TYPE= HC    CHARge=  0.0482   END  ! 
MODIFY ATOM  HB2   TYPE= HC    CHARge=  0.0482   END  ! 
MODIFY ATOM  CG    TYPE= CT    CHARge=  0.0227   END  ! 
MODIFY ATOM  HG1   TYPE= HC    CHARge=  0.0134   END  ! 
MODIFY ATOM  HG2   TYPE= HC    CHARge=  0.0134   END  ! 
MODIFY ATOM  CD    TYPE= CT    CHARge= -0.0392   END  ! 
MODIFY ATOM  HD1   TYPE= HC    CHARge=  0.0611   END  ! 
MODIFY ATOM  HD2   TYPE= HC    CHARge=  0.0611   END  ! 
MODIFY ATOM  CE    TYPE= CT    CHARge= -0.0176   END  ! 
MODIFY ATOM  HE1   TYPE= HP    CHARge=  0.1121   END  ! 
MODIFY ATOM  HE2   TYPE= HP    CHARge=  0.1121   END  ! 
MODIFY ATOM  NZ    TYPE= N3    CHARge= -0.3741   END  ! 
MODIFY ATOM  HZ1   TYPE= H     CHARge=  0.3374   END  ! 
MODIFY ATOM  HZ2   TYPE= H     CHARge=  0.3374   END  ! 
MODIFY ATOM  HZ3   TYPE= H     CHARge=  0.3374   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.8488   END  ! 
ADD ATOM  OT1   TYPE= O2    CHARge= -0.8252   END  ! 
ADD ATOM  OT2   TYPE= O2    CHARge= -0.8252   END  ! 

ADD BOND  C     OT2  
ADD BOND  C     OT1  
ADD  IMPROPER CA OT2 C  OT1
ADD  ACCEPTOR OT1 C
ADD  ACCEPTOR OT2 C
ADD  IC N    CA   C    OT2   0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC OT2  CA   *C   OT1   0.0000  0.0000  180.0000  0.0000  0.0000

END
!-------------------------------------------------------------

PRES  NMET  !   1.0
DELETE ATOM  HN    END ! 
MODIFY ATOM  N     TYPE= N3    CHARge=  0.1592   END  ! 20 
ADD ATOM  HT1   TYPE= H     CHARge=  0.1984   END  ! 
ADD ATOM  HT2   TYPE= H     CHARge=  0.1984   END  ! 
ADD ATOM  HT3   TYPE= H     CHARge=  0.1984   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge=  0.0221   END  ! 
MODIFY ATOM  HA    TYPE= HP    CHARge=  0.1116   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge=  0.0865   END  ! 
MODIFY ATOM  HB1   TYPE= HC    CHARge=  0.0125   END  ! 
MODIFY ATOM  HB2   TYPE= HC    CHARge=  0.0125   END  ! 
MODIFY ATOM  CG    TYPE= CT    CHARge=  0.0334   END  ! 
MODIFY ATOM  HG1   TYPE= H1    CHARge=  0.0292   END  ! 
MODIFY ATOM  HG2   TYPE= H1    CHARge=  0.0292   END  ! 
MODIFY ATOM  SD    TYPE= S     CHARge= -0.2774   END  ! 
MODIFY ATOM  CE    TYPE= CT    CHARge= -0.0341   END  ! 
MODIFY ATOM  HE1   TYPE= H1    CHARge=  0.0597   END  ! 
MODIFY ATOM  HE2   TYPE= H1    CHARge=  0.0597   END  ! 
MODIFY ATOM  HE3   TYPE= H1    CHARge=  0.0597   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.6123   END  ! 
MODIFY ATOM  O     TYPE= O     CHARge= -0.5713   END  ! 

ADD BOND  HT1   N    
ADD BOND  HT2   N    
ADD BOND  HT3   N    

ADD  DONOR HT1 N
ADD  DONOR HT2 N
ADD  DONOR HT3 N

ADD  IC HT1  N    CA   C     0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC HT2  CA   *N   HT1   0.0000  0.0000  120.0000  0.0000  0.0000
ADD  IC HT3  CA   *N   HT2   0.0000  0.0000  120.0000  0.0000  0.0000


END
!-------------------------------------------------------------

PRES  CMET  !    -1.0
DELETE ATOM  O     END ! 
MODIFY ATOM  N     TYPE= N     CHARge= -0.3821   END  ! 0
MODIFY ATOM  HN    TYPE= H     CHARge=  0.2681   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge= -0.2597   END  ! 
MODIFY ATOM  HA    TYPE= H1    CHARge=  0.1277   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge= -0.0236   END  ! 
MODIFY ATOM  HB1   TYPE= HC    CHARge=  0.0480   END  ! 
MODIFY ATOM  HB2   TYPE= HC    CHARge=  0.0480   END  ! 
MODIFY ATOM  CG    TYPE= CT    CHARge=  0.0492   END  ! 
MODIFY ATOM  HG1   TYPE= H1    CHARge=  0.0317   END  ! 
MODIFY ATOM  HG2   TYPE= H1    CHARge=  0.0317   END  ! 
MODIFY ATOM  SD    TYPE= S     CHARge= -0.2692   END  ! 
MODIFY ATOM  CE    TYPE= CT    CHARge= -0.0376   END  ! 
MODIFY ATOM  HE1   TYPE= H1    CHARge=  0.0625   END  ! 
MODIFY ATOM  HE2   TYPE= H1    CHARge=  0.0625   END  ! 
MODIFY ATOM  HE3   TYPE= H1    CHARge=  0.0625   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.8013   END  ! 
ADD ATOM  OT1   TYPE= O2    CHARge= -0.8105   END  ! 
ADD ATOM  OT2   TYPE= O2    CHARge= -0.8105   END  ! 

ADD BOND  C     OT2  
ADD BOND  C     OT1  
ADD  IMPROPER CA OT2 C  OT1
ADD  ACCEPTOR OT1 C
ADD  ACCEPTOR OT2 C
ADD  IC N    CA   C    OT2   0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC OT2  CA   *C   OT1   0.0000  0.0000  180.0000  0.0000  0.0000


END
!-------------------------------------------------------------

PRES  NPHE  !    1.0
DELETE ATOM  HN    END ! 
MODIFY ATOM  N     TYPE= N3    CHARge=  0.1737   END  ! 0
ADD ATOM  HT1   TYPE= H     CHARge=  0.1921   END  ! 
ADD ATOM  HT2   TYPE= H     CHARge=  0.1921   END  ! 
ADD ATOM  HT3   TYPE= H     CHARge=  0.1921   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge=  0.0733   END  ! 
MODIFY ATOM  HA    TYPE= HP    CHARge=  0.1041   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge=  0.0330   END  ! 
MODIFY ATOM  HB1   TYPE= HC    CHARge=  0.0104   END  ! 
MODIFY ATOM  HB2   TYPE= HC    CHARge=  0.0104   END  ! 
MODIFY ATOM  CG    TYPE= CA    CHARge=  0.0031   END  ! 
MODIFY ATOM  CD1   TYPE= CA    CHARge= -0.1392   END  ! 
MODIFY ATOM  HD1   TYPE= HA    CHARge=  0.1374   END  ! 
MODIFY ATOM  CE1   TYPE= CA    CHARge= -0.1602   END  ! 
MODIFY ATOM  HE1   TYPE= HA    CHARge=  0.1433   END  ! 
MODIFY ATOM  CZ    TYPE= CA    CHARge= -0.1208   END  ! 
MODIFY ATOM  HZ    TYPE= HA    CHARge=  0.1329   END  ! 
MODIFY ATOM  CE2   TYPE= CA    CHARge= -0.1603   END  ! 
MODIFY ATOM  HE2   TYPE= HA    CHARge=  0.1433   END  ! 
MODIFY ATOM  CD2   TYPE= CA    CHARge= -0.1391   END  ! 
MODIFY ATOM  HD2   TYPE= HA    CHARge=  0.1374   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.6123   END  ! 
MODIFY ATOM  O     TYPE= O     CHARge= -0.5713   END  ! 

ADD BOND  HT1   N    
ADD BOND  HT2   N    
ADD BOND  HT3   N    

ADD  DONOR HT1 N
ADD  DONOR HT2 N
ADD  DONOR HT3 N

ADD  IC HT1  N    CA   C     0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC HT2  CA   *N   HT1   0.0000  0.0000  120.0000  0.0000  0.0000
ADD  IC HT3  CA   *N   HT2   0.0000  0.0000  120.0000  0.0000  0.0000


END
!-------------------------------------------------------------

PRES  CPHE  !   -1.0
DELETE ATOM  O     END ! 
MODIFY ATOM  N     TYPE= N     CHARge= -0.3821   END  ! 10
MODIFY ATOM  HN    TYPE= H     CHARge=  0.2681   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge= -0.1825   END  ! 
MODIFY ATOM  HA    TYPE= H1    CHARge=  0.1098   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge= -0.0959   END  ! 
MODIFY ATOM  HB1   TYPE= HC    CHARge=  0.0443   END  ! 
MODIFY ATOM  HB2   TYPE= HC    CHARge=  0.0443   END  ! 
MODIFY ATOM  CG    TYPE= CA    CHARge=  0.0552   END  ! 
MODIFY ATOM  CD1   TYPE= CA    CHARge= -0.1300   END  ! 
MODIFY ATOM  HD1   TYPE= HA    CHARge=  0.1408   END  ! 
MODIFY ATOM  CE1   TYPE= CA    CHARge= -0.1847   END  ! 
MODIFY ATOM  HE1   TYPE= HA    CHARge=  0.1461   END  ! 
MODIFY ATOM  CZ    TYPE= CA    CHARge= -0.0944   END  ! 
MODIFY ATOM  HZ    TYPE= HA    CHARge=  0.1280   END  ! 
MODIFY ATOM  CE2   TYPE= CA    CHARge= -0.1847   END  ! 
MODIFY ATOM  HE2   TYPE= HA    CHARge=  0.1461   END  ! 
MODIFY ATOM  CD2   TYPE= CA    CHARge= -0.1300   END  ! 
MODIFY ATOM  HD2   TYPE= HA    CHARge=  0.1408   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.7660   END  ! 
ADD ATOM  OT1   TYPE= O2    CHARge= -0.8026   END  ! 
ADD ATOM  OT2   TYPE= O2    CHARge= -0.8026   END  ! 

ADD BOND  C     OT2  
ADD BOND  C     OT1  
ADD  IMPROPER CA OT2 C  OT1
ADD  IMPROPER CA OT1 C  OT2
ADD  ACCEPTOR OT1 C
ADD  ACCEPTOR OT2 C
ADD  IC N    CA   C    OT2   0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC OT2  CA   *C   OT1   0.0000  0.0000  180.0000  0.0000  0.0000



END
!-------------------------------------------------------------

PRES  NPRO  !   1.0
MODIFY ATOM  N     TYPE= N3    CHARge= -0.2020   END  ! 0
MODIFY ATOM  HN1   TYPE= H     CHARge=  0.3120   END  ! 
MODIFY ATOM  HN2   TYPE= H     CHARge=  0.3120   END  ! 
MODIFY ATOM  CD    TYPE= CT    CHARge= -0.0120   END  ! 
MODIFY ATOM  HD1   TYPE= HP    CHARge=  0.1000   END  ! 
MODIFY ATOM  HD2   TYPE= HP    CHARge=  0.1000   END  ! 
MODIFY ATOM  CG    TYPE= CT    CHARge= -0.1210   END  ! 
MODIFY ATOM  HG1   TYPE= HC    CHARge=  0.1000   END  ! 
MODIFY ATOM  HG2   TYPE= HC    CHARge=  0.1000   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge= -0.1150   END  ! 
MODIFY ATOM  HB1   TYPE= HC    CHARge=  0.1000   END  ! 
MODIFY ATOM  HB2   TYPE= HC    CHARge=  0.1000   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge=  0.1000   END  ! 
MODIFY ATOM  HA    TYPE= HP    CHARge=  0.1000   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.5260   END  ! 
MODIFY ATOM  O     TYPE= O     CHARge= -0.5000   END  ! 

ADD BOND  HN1   N    
ADD BOND  HN2   N     
ADD  DONOR HN1 N   
ADD  DONOR HN2 N   
ADD  IC HN1  CA   *N   CD    0.0000  0.0000  120.0000  0.0000  0.0000
ADD  IC HN2  CA   *N   HN1   0.0000  0.0000  120.0000  0.0000  0.0000

END
!-------------------------------------------------------------

PRES  CPRO  !   -1.0
DELETE ATOM  O     END ! 
MODIFY ATOM  N     TYPE= N     CHARge= -0.2802   END  ! 0
MODIFY ATOM  CD    TYPE= CT    CHARge=  0.0434   END  ! 
MODIFY ATOM  HD1   TYPE= H1    CHARge=  0.0331   END  ! 
MODIFY ATOM  HD2   TYPE= H1    CHARge=  0.0331   END  ! 
MODIFY ATOM  CG    TYPE= CT    CHARge=  0.0466   END  ! 
MODIFY ATOM  HG1   TYPE= HC    CHARge=  0.0172   END  ! 
MODIFY ATOM  HG2   TYPE= HC    CHARge=  0.0172   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge= -0.0543   END  ! 
MODIFY ATOM  HB1   TYPE= HC    CHARge=  0.0381   END  ! 
MODIFY ATOM  HB2   TYPE= HC    CHARge=  0.0381   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge= -0.1336   END  ! 
MODIFY ATOM  HA    TYPE= H1    CHARge=  0.0776   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.6631   END  ! 
ADD ATOM  OT1   TYPE= O2    CHARge= -0.7697   END  ! 
ADD ATOM  OT2   TYPE= O2    CHARge= -0.7697   END  ! 

ADD BOND  C     OT2  
ADD BOND  C     OT1  
ADD  IMPROPER CA OT2 C  OT1
ADD  ACCEPTOR OT1 C
ADD  ACCEPTOR OT2 C
ADD  IC N    CA   C    OT2   0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC OT2  CA   *C   OT1   0.0000  0.0000  180.0000  0.0000  0.0000



END
!-------------------------------------------------------------





PRES  NSER  !    1.0
DELETE ATOM  HN    END ! 
MODIFY ATOM  N     TYPE= N3    CHARge=  0.1849   END  ! 90
ADD ATOM  HT1   TYPE= H     CHARge=  0.1898   END  ! 
ADD ATOM  HT2   TYPE= H     CHARge=  0.1898   END  ! 
ADD ATOM  HT3   TYPE= H     CHARge=  0.1898   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge=  0.0567   END  ! 
MODIFY ATOM  HA    TYPE= HP    CHARge=  0.0782   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge=  0.2596   END  ! 
MODIFY ATOM  HB1   TYPE= H1    CHARge=  0.0273   END  ! 
MODIFY ATOM  HB2   TYPE= H1    CHARge=  0.0273   END  ! 
MODIFY ATOM  OG    TYPE= OH    CHARge= -0.6714   END  ! 
MODIFY ATOM  HG1   TYPE= HO    CHARge=  0.4239   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.6163   END  ! 
MODIFY ATOM  O     TYPE= O     CHARge= -0.5722   END  ! 

ADD BOND  HT1   N    
ADD BOND  HT2   N    
ADD BOND  HT3   N    

ADD  DONOR HT1 N
ADD  DONOR HT2 N
ADD  DONOR HT3 N

ADD  IC HT1  N    CA   C     0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC HT2  CA   *N   HT1   0.0000  0.0000  120.0000  0.0000  0.0000
ADD  IC HT3  CA   *N   HT2   0.0000  0.0000  120.0000  0.0000  0.0000

END
!-------------------------------------------------------------



PRES  CSER  !   -1.0
DELETE ATOM  O     END ! 
MODIFY ATOM  N     TYPE= N     CHARge= -0.3821   END  ! 
MODIFY ATOM  HN    TYPE= H     CHARge=  0.2681   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge= -0.2722   END  ! 
MODIFY ATOM  HA    TYPE= H1    CHARge=  0.1304   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge=  0.1123   END  ! 
MODIFY ATOM  HB1   TYPE= H1    CHARge=  0.0813   END  ! 
MODIFY ATOM  HB2   TYPE= H1    CHARge=  0.0813   END  ! 
MODIFY ATOM  OG    TYPE= OH    CHARge= -0.6514   END  ! 
MODIFY ATOM  HG1   TYPE= HO    CHARge=  0.4474   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.8113   END  ! 
ADD ATOM  OT1   TYPE= O2    CHARge= -0.8132   END  ! 
ADD ATOM  OT2   TYPE= O2    CHARge= -0.8132   END  ! 

ADD BOND  C     OT2  
ADD BOND  C     OT1  
ADD  IMPROPER CA OT2 C  OT1
ADD  ACCEPTOR OT1 C
ADD  ACCEPTOR OT2 C
ADD  IC N    CA   C    OT2   0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC OT2  CA   *C   OT1   0.0000  0.0000  180.0000  0.0000  0.0000


END
!-------------------------------------------------------------

PRES  NTHR  !    1.0
DELETE ATOM  HN    END ! 
MODIFY ATOM  N     TYPE= N3    CHARge=  0.1812   END  ! 20
ADD ATOM  HT1   TYPE= H     CHARge=  0.1934   END  ! 
ADD ATOM  HT2   TYPE= H     CHARge=  0.1934   END  ! 
ADD ATOM  HT3   TYPE= H     CHARge=  0.1934   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge=  0.0034   END  ! 
MODIFY ATOM  HA    TYPE= HP    CHARge=  0.1087   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge=  0.4514   END  ! 
MODIFY ATOM  HB    TYPE= H1    CHARge= -0.0323   END  ! 
MODIFY ATOM  CG2   TYPE= CT    CHARge= -0.2554   END  ! 
MODIFY ATOM  HG21  TYPE= HC    CHARge=  0.0627   END  ! 
MODIFY ATOM  HG22  TYPE= HC    CHARge=  0.0627   END  ! 
MODIFY ATOM  HG23  TYPE= HC    CHARge=  0.0627   END  ! 
MODIFY ATOM  OG1   TYPE= OH    CHARge= -0.6764   END  ! 
MODIFY ATOM  HG1   TYPE= HO    CHARge=  0.4070   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.6163   END  ! 
MODIFY ATOM  O     TYPE= O     CHARge= -0.5722   END  ! 

ADD BOND  HT1   N    
ADD BOND  HT2   N    
ADD BOND  HT3   N    

ADD  DONOR HT1 N
ADD  DONOR HT2 N
ADD  DONOR HT3 N

ADD  IC HT1  N    CA   C     0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC HT2  CA   *N   HT1   0.0000  0.0000  120.0000  0.0000  0.0000
ADD  IC HT3  CA   *N   HT2   0.0000  0.0000  120.0000  0.0000  0.0000


END
!-------------------------------------------------------------

PRES  CTHR  !   -1.0
DELETE ATOM  O     END ! 
MODIFY ATOM  N     TYPE= N     CHARge= -0.3821   END  ! 0
MODIFY ATOM  HN    TYPE= H     CHARge=  0.2681   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge= -0.2420   END  ! 
MODIFY ATOM  HA    TYPE= H1    CHARge=  0.1207   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge=  0.3025   END  ! 
MODIFY ATOM  HB    TYPE= H1    CHARge=  0.0078   END  ! 
MODIFY ATOM  CG2   TYPE= CT    CHARge= -0.1853   END  ! 
MODIFY ATOM  HG21  TYPE= HC    CHARge=  0.0586   END  ! 
MODIFY ATOM  HG22  TYPE= HC    CHARge=  0.0586   END  ! 
MODIFY ATOM  HG23  TYPE= HC    CHARge=  0.0586   END  ! 
MODIFY ATOM  OG1   TYPE= OH    CHARge= -0.6496   END  ! 
MODIFY ATOM  HG1   TYPE= HO    CHARge=  0.4119   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.7810   END  ! 
ADD ATOM  OT1   TYPE= O2    CHARge= -0.8044   END  ! 
ADD ATOM  OT2   TYPE= O2    CHARge= -0.8044   END  ! 

ADD BOND  C     OT2  
ADD BOND  C     OT1  
ADD  IMPROPER CA OT1 C  OT2
ADD  ACCEPTOR OT1 C
ADD  ACCEPTOR OT2 C
ADD  IC N    CA   C    OT2   0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC OT2  CA   *C   OT1   0.0000  0.0000  180.0000  0.0000  0.0000


END
!-------------------------------------------------------------

PRES  NTRP  !   1.0
DELETE ATOM  HN    END ! 
MODIFY ATOM  N     TYPE= N3    CHARge=  0.1913   END  ! 0
ADD ATOM  HT1   TYPE= H     CHARge=  0.1888   END  ! 
ADD ATOM  HT2   TYPE= H     CHARge=  0.1888   END  ! 
ADD ATOM  HT3   TYPE= H     CHARge=  0.1888   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge=  0.0421   END  ! 
MODIFY ATOM  HA    TYPE= HP    CHARge=  0.1162   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge=  0.0543   END  ! 
MODIFY ATOM  HB1   TYPE= HC    CHARge=  0.0222   END  ! 
MODIFY ATOM  HB2   TYPE= HC    CHARge=  0.0222   END  ! 
MODIFY ATOM  CG    TYPE= CS    CHARge= -0.1654   END  ! 
MODIFY ATOM  CD1   TYPE= CW    CHARge= -0.1788   END  ! 0
MODIFY ATOM  HD1   TYPE= H4    CHARge=  0.2195   END  ! 
MODIFY ATOM  NE1   TYPE= NA    CHARge= -0.3444   END  ! 
MODIFY ATOM  HE1   TYPE= H     CHARge=  0.3412   END  ! 
MODIFY ATOM  CE2   TYPE= CN    CHARge=  0.1575   END  ! 
MODIFY ATOM  CZ2   TYPE= CA    CHARge= -0.2710   END  ! 
MODIFY ATOM  HZ2   TYPE= HA    CHARge=  0.1589   END  ! 0
MODIFY ATOM  CH2   TYPE= CA    CHARge= -0.1080   END  ! 
MODIFY ATOM  HH2   TYPE= HA    CHARge=  0.1411   END  ! 
MODIFY ATOM  CZ3   TYPE= CA    CHARge= -0.2034   END  ! 
MODIFY ATOM  HZ3   TYPE= HA    CHARge=  0.1458   END  ! 
MODIFY ATOM  CE3   TYPE= CA    CHARge= -0.2265   END  ! 
MODIFY ATOM  HE3   TYPE= HA    CHARge=  0.1646   END  ! 
MODIFY ATOM  CD2   TYPE= CB    CHARge=  0.1132   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.6123   END  ! 
MODIFY ATOM  O     TYPE= O     CHARge= -0.5713   END  ! 

ADD BOND  HT1   N    
ADD BOND  HT2   N    
ADD BOND  HT3   N    

ADD  DONOR HT1 N
ADD  DONOR HT2 N
ADD  DONOR HT3 N

ADD  IC HT1  N    CA   C     0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC HT2  CA   *N   HT1   0.0000  0.0000  120.0000  0.0000  0.0000
ADD  IC HT3  CA   *N   HT2   0.0000  0.0000  120.0000  0.0000  0.0000


END
!-------------------------------------------------------------

PRES  CTRP  !   -1.0
DELETE ATOM  O     END ! 
MODIFY ATOM  N     TYPE= N     CHARge= -0.3821   END  ! 10
MODIFY ATOM  HN    TYPE= H     CHARge=  0.2681   END  ! 0
MODIFY ATOM  CA    TYPE= CT    CHARge= -0.2084   END  ! 0
MODIFY ATOM  HA    TYPE= H1    CHARge=  0.1272   END  ! 0
MODIFY ATOM  CB    TYPE= CT    CHARge= -0.0742   END  ! 0
MODIFY ATOM  HB1   TYPE= HC    CHARge=  0.0497   END  ! 0
MODIFY ATOM  HB2   TYPE= HC    CHARge=  0.0497   END  ! 0
MODIFY ATOM  CG    TYPE= CS    CHARge= -0.0796   END  ! 0
MODIFY ATOM  CD1   TYPE= CW    CHARge= -0.1808   END  ! 80
MODIFY ATOM  HD1   TYPE= H4    CHARge=  0.2043   END  ! 0
MODIFY ATOM  NE1   TYPE= NA    CHARge= -0.3316   END  ! 0
MODIFY ATOM  HE1   TYPE= H     CHARge=  0.3413   END  ! 0
MODIFY ATOM  CE2   TYPE= CN    CHARge=  0.1222   END  ! 0
MODIFY ATOM  CZ2   TYPE= CA    CHARge= -0.2594   END  ! 0
MODIFY ATOM  HZ2   TYPE= HA    CHARge=  0.1567   END  ! 70
MODIFY ATOM  CH2   TYPE= CA    CHARge= -0.1020   END  ! 0
MODIFY ATOM  HH2   TYPE= HA    CHARge=  0.1401   END  ! 0
MODIFY ATOM  CZ3   TYPE= CA    CHARge= -0.2287   END  ! 0
MODIFY ATOM  HZ3   TYPE= HA    CHARge=  0.1507   END  ! 0
MODIFY ATOM  CE3   TYPE= CA    CHARge= -0.1837   END  ! 0
MODIFY ATOM  HE3   TYPE= HA    CHARge=  0.1491   END  ! 0
MODIFY ATOM  CD2   TYPE= CB    CHARge=  0.1078   END  ! 0
MODIFY ATOM  C     TYPE= C     CHARge=  0.7658   END  ! 0
ADD ATOM  OT1   TYPE= O2    CHARge= -0.8011   END  ! 0
ADD ATOM  OT2   TYPE= O2    CHARge= -0.8011   END  ! 0

ADD BOND  C     OT2  
ADD BOND  C     OT1  
ADD  IMPROPER CA OT1 C  OT2
ADD  ACCEPTOR OT1 C
ADD  ACCEPTOR OT2 C
ADD  IC N    CA   C    OT2   0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC OT2  CA   *C   OT1   0.0000  0.0000  180.0000  0.0000  0.0000


END
!-------------------------------------------------------------

PRES  NTYR  !    1.0
DELETE ATOM  HN    END ! 
MODIFY ATOM  N     TYPE= N3    CHARge=  0.1940   END  ! 0  
ADD ATOM  HT1   TYPE= H     CHARge=  0.1873   END  ! 
ADD ATOM  HT2   TYPE= H     CHARge=  0.1873   END  ! 
ADD ATOM  HT3   TYPE= H     CHARge=  0.1873   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge=  0.0570   END  ! 
MODIFY ATOM  HA    TYPE= HP    CHARge=  0.0983   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge=  0.0659   END  ! 
MODIFY ATOM  HB1   TYPE= HC    CHARge=  0.0102   END  ! 
MODIFY ATOM  HB2   TYPE= HC    CHARge=  0.0102   END  ! 
MODIFY ATOM  CG    TYPE= CA    CHARge= -0.0205   END  ! 
MODIFY ATOM  CD1   TYPE= CA    CHARge= -0.2002   END  ! 
MODIFY ATOM  HD1   TYPE= HA    CHARge=  0.1720   END  ! 
MODIFY ATOM  CE1   TYPE= CA    CHARge= -0.2239   END  ! 
MODIFY ATOM  HE1   TYPE= HA    CHARge=  0.1650   END  ! 
MODIFY ATOM  CZ    TYPE= C     CHARge=  0.3139   END  ! 
MODIFY ATOM  OH    TYPE= OH    CHARge= -0.5578   END  ! 
MODIFY ATOM  HH    TYPE= HO    CHARge=  0.4001   END  ! 
MODIFY ATOM  CE2   TYPE= CA    CHARge= -0.2239   END  ! 
MODIFY ATOM  HE2   TYPE= HA    CHARge=  0.1650   END  ! 
MODIFY ATOM  CD2   TYPE= CA    CHARge= -0.2002   END  ! 
MODIFY ATOM  HD2   TYPE= HA    CHARge=  0.1720   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.6123   END  ! 
MODIFY ATOM  O     TYPE= O     CHARge= -0.5713   END  ! 

ADD BOND  HT1   N    
ADD BOND  HT2   N    
ADD BOND  HT3   N    

ADD  DONOR HT1 N
ADD  DONOR HT2 N
ADD  DONOR HT3 N

ADD  IC HT1  N    CA   C     0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC HT2  CA   *N   HT1   0.0000  0.0000  120.0000  0.0000  0.0000
ADD  IC HT3  CA   *N   HT2   0.0000  0.0000  120.0000  0.0000  0.0000



END
!-------------------------------------------------------------

PRES  CTYR  !   -1.0
DELETE ATOM  O     END ! 
MODIFY ATOM  N     TYPE= N     CHARge= -0.3821   END  ! 0
MODIFY ATOM  HN    TYPE= H     CHARge=  0.2681   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge= -0.2015   END  ! 
MODIFY ATOM  HA    TYPE= H1    CHARge=  0.1092   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge= -0.0752   END  ! 
MODIFY ATOM  HB1   TYPE= HC    CHARge=  0.0490   END  ! 
MODIFY ATOM  HB2   TYPE= HC    CHARge=  0.0490   END  ! 
MODIFY ATOM  CG    TYPE= CA    CHARge=  0.0243   END  ! 
MODIFY ATOM  CD1   TYPE= CA    CHARge= -0.1922   END  ! 
MODIFY ATOM  HD1   TYPE= HA    CHARge=  0.1780   END  ! 
MODIFY ATOM  CE1   TYPE= CA    CHARge= -0.2458   END  ! 
MODIFY ATOM  HE1   TYPE= HA    CHARge=  0.1673   END  ! 
MODIFY ATOM  CZ    TYPE= C     CHARge=  0.3395   END  ! 
MODIFY ATOM  OH    TYPE= OH    CHARge= -0.5643   END  ! 
MODIFY ATOM  HH    TYPE= HO    CHARge=  0.4017   END  ! 
MODIFY ATOM  CE2   TYPE= CA    CHARge= -0.2458   END  ! 
MODIFY ATOM  HE2   TYPE= HA    CHARge=  0.1673   END  ! 
MODIFY ATOM  CD2   TYPE= CA    CHARge= -0.1922   END  ! 
MODIFY ATOM  HD2   TYPE= HA    CHARge=  0.1780   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.7817   END  ! 
ADD ATOM  OT1   TYPE= O2    CHARge= -0.8070   END  ! 
ADD ATOM  OT2   TYPE= O2    CHARge= -0.8070   END  ! 

ADD BOND  C     OT2  
ADD BOND  C     OT1  
ADD  IMPROPER CA OT1 C  OT2
ADD  ACCEPTOR OT1 C
ADD  ACCEPTOR OT2 C
ADD  IC N    CA   C    OT2   0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC OT2  CA   *C   OT1   0.0000  0.0000  180.0000  0.0000  0.0000


END
!-------------------------------------------------------------

PRES  NVAL  !   1.0
DELETE ATOM  HN    END ! 
MODIFY ATOM  N     TYPE= N3    CHARge=  0.0577   END  !  
ADD ATOM  HT1   TYPE= H     CHARge=  0.2272   END  ! 
ADD ATOM  HT2   TYPE= H     CHARge=  0.2272   END  ! 
ADD ATOM  HT3   TYPE= H     CHARge=  0.2272   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge= -0.0054   END  ! 
MODIFY ATOM  HA    TYPE= HP    CHARge=  0.1093   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge=  0.3196   END  ! 
MODIFY ATOM  HB    TYPE= HC    CHARge= -0.0221   END  ! 
MODIFY ATOM  CG1   TYPE= CT    CHARge= -0.3129   END  ! 
MODIFY ATOM  HG11  TYPE= HC    CHARge=  0.0735   END  ! 
MODIFY ATOM  HG12  TYPE= HC    CHARge=  0.0735   END  ! 
MODIFY ATOM  HG13  TYPE= HC    CHARge=  0.0735   END  ! 
MODIFY ATOM  CG2   TYPE= CT    CHARge= -0.3129   END  ! 
MODIFY ATOM  HG21  TYPE= HC    CHARge=  0.0735   END  ! 
MODIFY ATOM  HG22  TYPE= HC    CHARge=  0.0735   END  ! 
MODIFY ATOM  HG23  TYPE= HC    CHARge=  0.0735   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.6163   END  ! 
MODIFY ATOM  O     TYPE= O     CHARge= -0.5722   END  ! 

ADD BOND  HT1   N    
ADD BOND  HT2   N    
ADD BOND  HT3   N    

ADD  DONOR HT1 N
ADD  DONOR HT2 N
ADD  DONOR HT3 N

ADD  IC HT1  N    CA   C     0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC HT2  CA   *N   HT1   0.0000  0.0000  120.0000  0.0000  0.0000
ADD  IC HT3  CA   *N   HT2   0.0000  0.0000  120.0000  0.0000  0.0000



END
!-------------------------------------------------------------

PRES  CVAL  !   -1.0
DELETE ATOM  O     END ! 
MODIFY ATOM  N     TYPE= N     CHARge= -0.3821   END  ! 0 
MODIFY ATOM  HN    TYPE= H     CHARge=  0.2681   END  ! 
MODIFY ATOM  CA    TYPE= CT    CHARge= -0.3438   END  ! 
MODIFY ATOM  HA    TYPE= H1    CHARge=  0.1438   END  ! 
MODIFY ATOM  CB    TYPE= CT    CHARge=  0.1940   END  ! 
MODIFY ATOM  HB    TYPE= HC    CHARge=  0.0308   END  ! 
MODIFY ATOM  CG1   TYPE= CT    CHARge= -0.3064   END  ! 
MODIFY ATOM  HG11  TYPE= HC    CHARge=  0.0836   END  ! 
MODIFY ATOM  HG12  TYPE= HC    CHARge=  0.0836   END  ! 
MODIFY ATOM  HG13  TYPE= HC    CHARge=  0.0836   END  ! 
MODIFY ATOM  CG2   TYPE= CT    CHARge= -0.3064   END  ! 
MODIFY ATOM  HG21  TYPE= HC    CHARge=  0.0836   END  ! 
MODIFY ATOM  HG22  TYPE= HC    CHARge=  0.0836   END  ! 
MODIFY ATOM  HG23  TYPE= HC    CHARge=  0.0836   END  ! 
MODIFY ATOM  C     TYPE= C     CHARge=  0.8350   END  ! 
ADD ATOM  OT1   TYPE= O2    CHARge= -0.8173   END  ! 
ADD ATOM  OT2   TYPE= O2    CHARge= -0.8173   END  ! 

ADD BOND  C     OT2  
ADD BOND  C     OT1  
ADD  IMPROPER CA OT2 C  OT1
ADD  ACCEPTOR OT1 C
ADD  ACCEPTOR OT2 C
ADD  IC N    CA   C    OT2   0.0000  0.0000  180.0000  0.0000  0.0000
ADD  IC OT2  CA   *C   OT1   0.0000  0.0000  180.0000  0.0000  0.0000


END



set echo = true end
