QUANTA 3.4 
>INTEGERS
  200  200
     259    3007       0       0    3057       4     407       0      34       0
       0       0       1       2       0       0       0       5       1       0
      20       0       1       0       0       0       0       3       1       0
       0    1503      36       0       1      15       1       0      15       1
       1       5       0       1       0       0       0       0      52       0
       2       0       0      92      -1       0     255     254     254       0
       0       3       0       0       3       0     806       0       0       3
       0       7       0       2       0       0       2       1       1      14
       4      -4       3      -5       4       1       4       0       0       0
       0       1       1      21       1      41      51       9       9       1
       0       0       0       0       0       0       0       0       0       0
       0     411    1178    1467       1      -1      22      -1       4       0
       0       0       0       1       0      50       5       0       0       0
       1       0       0       0       3       0       0    3057       3       0
       0       0       0       0       0       0       0       0       0       0
       0       0      15       1       1       1       1       6       1       0
       0       0      10       1       0      50      50      -1       0       0
       0       0       0       0       0       0       0       0       0       0
       0       0       0  327685       0       0       0       0       0       0
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       3       1       0       0       0     154
     100       0       0       0       0       2       1       2       0       1
       2       2       4      18     532     529     784      34      36      32
     545      19     533      64      65      66      68      67      69      70
      71      22      23      39      38      35      37       6      48      49
      50      52      51      53      54      55       1      58       0       0
       0       0       0       0       0       0       0       0      30       0
       0       1       0    5654    8350       1       1       0       0       0
       0       0      -1       0       0       1       2       2       1       0
       0      -1       6      12      10       0       0      13       0       0
       0      -1       0       0       0       0       0       0       0       0
    9500    8650       1       0      -1       1       1       0       0       0
       0       0       0       0       1       2       1       0       1       0
     100       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0       0       0
>REALS
  100
    13.08250    -5.34700    11.48550     3.00000     3.00000
     0.00000     0.52360     0.30000    15.00000     6.38270
    -1.53124     1.62587     0.00000     0.00010     8.00000
     6.00000     0.50000     3.50000   100.00000     0.50000
     2.55300   -11.31600     0.26450    13.08250    -5.34700
    11.48550     2.55300   -11.31600     0.26450     1.00000
     0.00000     1.00000     0.05000     1.00000     1.00000
    25.00000    10.00000     0.00010   100.00000     1.00000
     7.00000     0.00000     0.01000     0.00000    20.00000
     1.40000     0.00000     0.00000     0.00000     2.00000
     1.20000     0.20000     0.07000     0.00000     0.00000
     0.00000     0.00000     0.00000     0.00000     0.20000
     0.20000     1.00000     0.00000     0.00000     0.00000
     0.10000     0.05000     3.00000     0.00000     0.20000
     1.20000     1.20000     0.20000     0.20000     0.20000
     6.00000     2.50000     1.00000     5.00000     2.00000
     1.20000     0.05000     0.00000     0.00000     0.00000
     0.00000     0.00000     0.00000     0.00000     0.00000
     0.00000     0.00000     0.00000     0.00000     0.00000
     0.00000     0.00000     0.00000     0.00000     0.00000
>FILENAMES
   3
Not Used
$HYD_LIB/param.par
$HYD_LIB/tmplatpol.tlf
>STRINGS
   5
C     
N     
CA    
O     
CA    
>DYNAMICS
     0
>COLOURS
 150   0 250 255 250 255   0 250   0 200 180 200 100 125 255 255 250 250
 250 150   0 230 250 255 250 250 250   0 180 100 100 255  60 100   0 250
 150 250   0   0 255 100   0 250   0 250 180  80 100 255   0 170 250 250
 249 249 249
   0 204 241 200 110  50 204 255 100   0 204   0   0   0 106 255 255
   0 196 255  50 140  50 204 255 147   0 196   0   0   0 122 255 255
   0 142 255  50 220 200 255 255 135   0 142   0   0   0 206 255 254
>VIEW
  13.08250  -5.34700  11.48550   0.00000   0.00000   0.00000   0.30540   0.30540   0.30540   9.50000  -9.50000
   0.90069  -0.01286   0.43427   0.00000   0.43417  -0.01004  -0.90078   0.00000
   0.01594   0.99987  -0.00346   0.00000   0.00000   0.00000   0.00000   1.00000
>MOUSE
       2       4      18     532     529     784
      34      36      32     545
      19     533
      64      65      66      68      67      69      70      71
      22      23
      39      38
      35      37
       6
      48      49      50      52      51      53      54      55
>SCREEN
    9  177  910  815    4    0
   10   10  880  144   99    0
  930    9    0    0    1    0
  984   34    0    0    0    0
  932   13  170  350    3    0
  516  862    0    0    2    0
    9  150  666  586    4    0
   10   10  640  115   99    0
  689    8    0    0    1    0
  743   40    0    0    0    0
  688   10  170  270    3    0
  456  605    0    0    2    0
>MOLECULE
     3
  3  3  F  T BVALUE    
  3  3  F  T BVALUE    
  3  3  T  T BVALUE    
>FILE .asf
DATA 1cho.msf
ALL
DATA 1cho_1.msf
ALL
DATA 1cho_2.msf
ALL
>FILE .dsf
DATA 1cho.msf
ALL
DATA 1cho_1.msf
ALL
DATA 1cho_2.msf
ALL
>FILE .csf
DATA 1cho.msf
SEGM E    = COL 14
SEGM EATO = COL 13
SEGM I    = COL 12
DATA 1cho_1.msf
SEGM E    = COL 14
SEGM B1CH = COL 13
DATA 1cho_2.msf
SEGM E    = COL 14
SEGM B1CH = COL 13
>FILE .lab
DATA 1cho.msf
DATA 1cho_1.msf
DATA 1cho_2.msf
>FILE .ssf
DEFAULT
>FILE .atc
DATA 1cho.msf
DATA 1cho_1.msf
DATA 1cho_2.msf
>FILE .ccf
* Polygen 150
! Polygen Corporation: Table file
! Source File: .ccf
* File format version number
91.0929
* File update version number
95.0331
!
* TABLE 136 1
[name         ] ccf
[height       ] 0.250
[width        ] 1.000
[lbl_width    ] 0.500
[lbl_height   ] 0.250
[format       ] float
[decimal      ] 2
[family       ] helvetica
[style        ] bold
[size         ] 10
[hor_align    ] general
[ver_align    ] middle
[cur_row      ] 136
[cur_col      ] 1
[show_title   ] 0
[show_grid    ] 1
[show_horsb   ] 1
[show_versb   ] 1
[show_rlbls   ] 1
[show_clbls   ] 1
[show_cunits  ] 1
[show_rnums   ] 1
[show_cnums   ] 1
[grid_type    ] full_grid
[grid_style   ] 0
[grid_weight  ] 1
* COL 1
[type         ] generic
[name         ] CHARMm setup data
* V 1 1
[type         ] integer
[value        ] -2
[name         ] Init: BOMB
[comments     ] Severity level at which CHARMm terminates
* V 2 1
[type         ] integer
[value        ] 0
[name         ] Init: WARN
[comments     ] CHARMm warning severity level
* V 3 1
[type         ] integer
[value        ] 5
[name         ] Init: PRTLEV
[comments     ] CHARMm print level
* V 4 1
[type         ] integer
[value        ] 2
[name         ] Init: Log code
[comments     ] CHARMm log goes to: 1=Textport, 2=CHARMM.LOG, 3=Named file
* V 5 1
[type         ] char
[value        ]
[name         ] Init: Log filename
[comments     ] File for CHARMm log output when log code = 3
* V 6 1
[type         ] char
[value        ] $CHM_DATA/AMINO.BIN
[name         ] Init: RTF file #1
[comments     ] Name of RTF file for CHARMm in RTF mode
* V 7 1
[type         ] integer
[value        ] 0
[name         ] Init: RTF Mode parameter file option
[comments     ] 0=Use existing file, 2=Use QUANTA-generated file
* V 8 1
[type         ] char
[value        ] $CHM_DATA/PARM.BIN
[name         ] Init: Param file
[comments     ] Name of parameter file for CHARMm in RTF mode
* V 9 1
[type         ] char
[value        ]
[name         ] Init: Startup script
[comments     ] Name of user-supplied CHARMm startup script
* V 10 1
[type         ] integer
[value        ] 0
[name         ] Param: Missing param option
[comments     ] 0->Edit missing params; 1->automatically supply values
* V 11 1
[type         ] integer
[value        ] 0
[name         ] Param: Generate report
[comments     ] 0->Do not generate report; 1->Generate report
* V 12 1
[type         ] integer
[value        ] 1
[name         ] Param: Send relevant/all params
[comments     ] 0->Send all parameters; 1->Send only relevant parameters
* V 13 1
[type         ] char
[value        ] /p/msi/quanta4.1/data/PARM.PRM
[name         ] Param: Param file #1
[comments     ] Name of parameter file for QUANTA to read
* V 14 1
[type         ] integer
[value        ] 1
[name         ] PSF: Include bond terms
[comments     ] 1->Include; 0->Suppress
* V 15 1
[type         ] integer
[value        ] 1
[name         ] PSF: Include angle terms
[comments     ] 1->Include; 0->Suppress
* V 16 1
[type         ] integer
[value        ] 1
[name         ] PSF: Include dihedral terms
[comments     ] 1->Include; 0->Suppress
* V 17 1
[type         ] integer
[value        ] 1
[name         ] PSF: Include improper terms
[comments     ] 1->Include; 0->Suppress
* V 18 1
[type         ] integer
[value        ] 1
[name         ] PSF: Include acceptor/donor terms
[comments     ] 1->Include; 0->Suppress
* V 19 1
[type         ] integer
[value        ] 1
[name         ] PSF: Include Jorgensen water bonds
[comments     ] 1->Include; 0->Suppress
* V 20 1
[type         ] integer
[value        ] 0
[name         ] Upd: image type
* V 21 1
[type         ] integer
[value        ] 0
[name         ] Upd: FAST
* V 22 1
[type         ] integer
[value        ] -1
[name         ] Upd: INBFrq
[comments     ] Nonbond update frequency; -1 -> automatic
* V 23 1
[type         ] float
[value        ] 15
[name         ] Upd: CUTNB
* V 24 1
[type         ] float
[value        ] 11
[name         ] Upd: CTONNB
* V 25 1
[type         ] float
[value        ] 14
[name         ] Upd: CTOFNB
* V 26 1
[type         ] integer
[value        ] 1
[name         ] Upd: VDW
* V 27 1
[type         ] integer
[value        ] 1
[name         ] Upd: ELEC
* V 28 1
[type         ] integer
[value        ] 2
[name         ] Upd: DIEL
* V 29 1
[type         ] float
[value        ] 1
[name         ] Upd: CDIE
* V 30 1
[type         ] integer
[value        ] 0
[name         ] Upd: IHBFrq
* V 31 1
[type         ] float
[value        ] 0.5
[name         ] Upd: CUTHB
* V 32 1
[type         ] float
[value        ] 90
[name         ] Upd: CUTHA
* V 33 1
[type         ] float
[value        ] 4
[name         ] Upd: CTONHB
* V 34 1
[type         ] float
[value        ] 90
[name         ] Upd: CTONHA
* V 35 1
[type         ] float
[value        ] 5
[name         ] Upd: CTOFHB
* V 36 1
[type         ] float
[value        ] 90
[name         ] Upd: CTOFHA
* V 37 1
[type         ] integer
[value        ] 20
[name         ] Upd: IMGFrq
* V 38 1
[type         ] float
[value        ] 15
[name         ] Upd: CUTIM
* V 39 1
[type         ] integer
[value        ] 100
[name         ] Upd: IXTFRQ
[comments     ] Crystal Update Frequency
* V 40 1
[type         ] integer
[value        ] 0
[name         ] Upd: EWALD
* V 41 1
[type         ] float
[value        ] 0
[name         ] Upd: kappa
* V 42 1
[type         ] integer
[value        ] 0
[name         ] Upd: NVEC
* V 43 1
[type         ] float
[value        ] 0
[name         ] Upd: length
* V 44 1
[type         ] integer
[value        ] 1
[name         ] Ene: clump
* V 45 1
[type         ] integer
[value        ] 0
[name         ] Ene: BOND
* V 46 1
[type         ] integer
[value        ] 0
[name         ] Ene: ANGLE
* V 47 1
[type         ] integer
[value        ] 0
[name         ] Ene: DIHE
* V 48 1
[type         ] integer
[value        ] 0
[name         ] Ene: IMPR
* V 49 1
[type         ] integer
[value        ] 0
[name         ] Ene: VDW
* V 50 1
[type         ] integer
[value        ] 0
[name         ] Ene: ELEC
* V 51 1
[type         ] integer
[value        ] 0
[name         ] Ene: HBOND
* V 52 1
[type         ] integer
[value        ] 0
[name         ] Ene: IUSR
* V 53 1
[type         ] integer
[value        ] 0
[name         ] Ene: INTE
* V 54 1
[type         ] integer
[value        ] 0
[name         ] Ene: NBOND
* V 55 1
[type         ] integer
[value        ] 0
[name         ] Ene: CONS
* V 56 1
[type         ] integer
[value        ] 0
[name         ] Ene: USER
* V 57 1
[type         ] integer
[value        ] 1
[name         ] Min: algorithm
[comments     ] 1=SD, 2=CONJ, 3=ABNR, 4=NRAP, 5=POWEll
* V 58 1
[type         ] integer
[value        ] 50
[name         ] Min: NSTEp
* V 59 1
[type         ] integer
[value        ] 5
[name         ] Min: NPRInt
* V 60 1
[type         ] float
[value        ] 0.01
[name         ] Min: TOLGrd
* V 61 1
[type         ] float
[value        ] 0
[name         ] Min: TOLVal
* V 62 1
[type         ] float
[value        ] 0
[name         ] Min: TOLStep
* V 63 1
[type         ] float
[value        ] 0.02
[name         ] Min: STEPSIZE
* V 64 1
[type         ] integer
[value        ] 1
[name         ] Bas dyns: type
* V 65 1
[type         ] integer
[value        ] 300
[name         ] Heat: NSTEp
* V 66 1
[type         ] char
[value        ]
[name         ] Heat: Rst. read
* V 67 1
[type         ] char
[value        ] heat
[name         ] Heat: Rst. write
* V 68 1
[type         ] char
[value        ] heat
[name         ] Heat: DCD
* V 69 1
[type         ] char
[value        ] heat
[name         ] Heat: ENE
* V 70 1
[type         ] integer
[value        ] 10
[name         ] Heat: IPRFrq
* V 71 1
[type         ] integer
[value        ] 0
[name         ] Heat: IEQFrq
* V 72 1
[type         ] float
[value        ] 0.001
[name         ] Heat: TIME
* V 73 1
[type         ] float
[value        ] 0
[name         ] Heat: FIRStt
* V 74 1
[type         ] float
[value        ] 300
[name         ] Heat: FINAlt
* V 75 1
[type         ] integer
[value        ] 3
[name         ] Heat: How
* V 76 1
[type         ] integer
[value        ] 300
[name         ] Equil: NSTEp
* V 77 1
[type         ] char
[value        ] heat
[name         ] Equil: Rst. read
* V 78 1
[type         ] char
[value        ] equil
[name         ] Equil: Rst. write
* V 79 1
[type         ] char
[value        ] equil
[name         ] Equil: DCD
* V 80 1
[type         ] char
[value        ] equil
[name         ] Equil: ENE
* V 81 1
[type         ] integer
[value        ] 10
[name         ] Equil: IPRFrq
* V 82 1
[type         ] integer
[value        ] 200
[name         ] Equil: IEQFrq
* V 83 1
[type         ] float
[value        ] 0.001
[name         ] Equil: TIME
* V 84 1
[type         ] float
[value        ] 0
[name         ] Equil: FIRStt
* V 85 1
[type         ] float
[value        ] 300
[name         ] Equil: FINAlt
* V 86 1
[type         ] integer
[value        ] 3
[name         ] Equil: How
* V 87 1
[type         ] integer
[value        ] 300
[name         ] Sim: NSTEp
* V 88 1
[type         ] char
[value        ] equil
[name         ] Sim: Rst. read
* V 89 1
[type         ] char
[value        ] simul
[name         ] Sim: Rst. write
* V 90 1
[type         ] char
[value        ] simul
[name         ] Sim: DCD
* V 91 1
[type         ] char
[value        ] simul
[name         ] Sim: ENE
* V 92 1
[type         ] integer
[value        ] 10
[name         ] Sim: IPRFrq
* V 93 1
[type         ] integer
[value        ] 0
[name         ] Sim: IEQFrq
* V 94 1
[type         ] float
[value        ] 0.001
[name         ] Sim: TIME
* V 95 1
[type         ] float
[value        ] 0
[name         ] Sim: FIRStt
* V 96 1
[type         ] float
[value        ] 300
[name         ] Sim: FINAlt
* V 97 1
[type         ] integer
[value        ] 3
[name         ] Sim: How
* V 98 1
[type         ] integer
[value        ] 1
[name         ] Det dyn: algorithm
* V 99 1
[type         ] integer
[value        ] 3
[name         ] Det dyn: How
* V 100 1
[type         ] float
[value        ] 0.001
[name         ] Det dyn: TIME
* V 101 1
[type         ] integer
[value        ] 500
[name         ] Det dyn: NSTEp
* V 102 1
[type         ] integer
[value        ] 1000
[name         ] Det dyn: ISVFrq
* V 103 1
[type         ] integer
[value        ] 0
[name         ] Det dyn: IHTFrq
* V 104 1
[type         ] integer
[value        ] 0
[name         ] Det dyn: IEQFrq
* V 105 1
[type         ] integer
[value        ] 100
[name         ] Det dyn: IPRFrq
* V 106 1
[type         ] integer
[value        ] 10
[name         ] Det dyn: NSAVc
* V 107 1
[type         ] integer
[value        ] 10
[name         ] Det dyn: NSAVv
* V 108 1
[type         ] integer
[value        ] 10
[name         ] Det dyn: NPRInt
* V 109 1
[type         ] integer
[value        ] 100
[name         ] Det dyn: ILBFrq
* V 110 1
[type         ] float
[value        ] 20
[name         ] Det dyn: FBeta
* V 111 1
[type         ] char
[value        ]
[name         ] Det dyn: Rst. read
* V 112 1
[type         ] char
[value        ] detail
[name         ] Det dyn: Rst. write
* V 113 1
[type         ] char
[value        ] detail
[name         ] Det dyn: DCD
* V 114 1
[type         ] char
[value        ] detail
[name         ] Det dyn: DVL
* V 115 1
[type         ] char
[value        ] detail
[name         ] Det dyn: ENE
* V 116 1
[type         ] float
[value        ] 0
[name         ] Det dyn: FIRStt
* V 117 1
[type         ] float
[value        ] 300
[name         ] Det dyn: FINAlt
* V 118 1
[type         ] float
[value        ] 10
[name         ] Det dyn: TEMINC
* V 119 1
[type         ] float
[value        ] -10
[name         ] Det dyn: TWINDL
* V 120 1
[type         ] float
[value        ] 10
[name         ] Det dyn: TWINDH
* V 121 1
[type         ] integer
[value        ] 1
[name         ] Det dyn: ICHECW
* V 122 1
[type         ] float
[value        ] 300
[name         ] Det dyn: TBATh
* V 123 1
[type         ] float
[value        ] 0
[name         ] Det dyn: RBUFf
* V 124 1
[type         ] integer
[value        ] 0
[name         ] Det dyn: IASORS
* V 125 1
[type         ] integer
[value        ] 1
[name         ] Det dyn: ASORS A
* V 126 1
[type         ] integer
[value        ] 0
[name         ] Det dyn: ASORS S
* V 127 1
[type         ] integer
[value        ] 0
[name         ] Shake: on
* V 128 1
[type         ] integer
[value        ] 0
[name         ] Shake: BOND
* V 129 1
[type         ] integer
[value        ] 1
[name         ] Shake: BONH
* V 130 1
[type         ] integer
[value        ] 0
[name         ] Shake: ANGL
* V 131 1
[type         ] integer
[value        ] 0
[name         ] Shake: ANGH
* V 132 1
[type         ] integer
[value        ] 0
[name         ] Shake: PARA
* V 133 1
[type         ] float
[value        ] 1E-09
[name         ] Shake: TOL
* V 134 1
[type         ] integer
[value        ] 500
[name         ] Shake: MXIT
* V 135 1
[type         ] integer
[value        ] 1
[name         ] Shake: Param
[comments     ] 1=Use parameter values; 0=Use coordinates
* V 136 1
[type         ] integer
[value        ] 1
[name         ] Shake: Dynamics
[comments     ] 1=Shake ON in dynamics; 0=shake OFF in dynamics
* END
