QUANTA 3.4 
>INTEGERS
  200  200
    2082    9288       0       0    9195       2    1508       0      34       0
       0       0       1       2       0       0       0       5       1       0
      20       0       1       0       0       0       0       3       1       0
       0       6    1288       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       4       0       0       4       0     806       0       0       3
       0      12       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
    2133    2198    2757    2105       0       0       0       0       0       0
       0       0       0       0       0      -1      22      -1       4       0
       0       0       0       1       0      50       5       0       0       0
       1       0       0       0       3       0       0    9193       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       4       1       0       0       0      48
    1024       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    7040    8620       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       1      -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       8       0
      50       0       0       0       0       7      14     240       0       0
       0       0       0       0       0       0       0       0       0       0
   50000      30    2000       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
-0.84336      17.143    -0.34303      3.0000      3.0000    
 0.00000E+00 0.52360     0.30000      15.000      6.3827    
 -1.5312      1.6259     0.00000E+00 0.10000E-03  8.0000    
  6.0000     0.50000      3.5000      100.00     0.50000    
  2.5530     -11.316     0.26450    -0.84336      17.143    
-0.34303      2.5530     -11.316     0.26450      1.0000    
 0.00000E+00  1.0000     0.50000E-01  1.0000      1.0000    
  25.000      10.000     0.10000E-03  100.00      1.0000    
  7.0000     0.00000E+00 0.10000E-01 0.00000E+00  20.000    
  1.4000     0.00000E+00 0.00000E+00 0.00000E+00  2.0000    
  1.2000     0.20000     0.70000E-01 0.00000E+00 0.00000E+00
 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.20000    
 0.20000      1.0000     0.00000E+00 0.00000E+00 0.00000E+00
 0.10000     0.50000E-01  3.0000     0.00000E+00 0.20000    
  1.2000      1.2000     0.20000     0.20000     0.20000    
  6.0000      2.5000      1.0000      5.0000      2.0000    
  1.2000     0.50000E-01 0.00000E+00 0.00000E+00 0.00000E+00
 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00  1.0000    
 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
>FILENAMES
   3
/progs/MSI/quanta96/dmatrix/dmfile/
$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
  -0.84336  17.14301  -0.34303   1.53327   3.50382   0.00000   0.14042   0.14042   0.14042   9.50000  -9.50000
  -0.98225  -0.03394   0.18448   0.00000   0.08318  -0.96032   0.26622   0.00000
   0.16813   0.27684   0.94609   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
     4 Q4.2.0
  3  3  T  T BVALUE      3 0
  3  3  T  T BVALUE      3 0
  5  3  T  T BVALUE      3 0
  5  3  T  T BVALUE      3 0
>FILE .asf
DATA trypsin.msf
ALL
DATA chymotrypsin.msf
ALL
DATA subtilisin.msf
ALL
DATA ice.msf
ALL
>FILE .dsf
DATA trypsin.msf
ALL
EXCL
TYP WAT HOH TIP TIP3 SOL SOLV ST2 NON H2O TIP4
DATA chymotrypsin.msf
ALL
EXCL
TYP WAT HOH TIP TIP3 SOL SOLV ST2 NON H2O TIP4
DATA subtilisin.msf
ALL
EXCL
TYP WAT HOH TIP TIP3 SOL SOLV ST2 NON H2O TIP4
DATA ice.msf
ALL
EXCL
TYP WAT HOH TIP TIP3 SOL SOLV ST2 NON H2O TIP4
>FILE .csf
DATA trypsin.msf
ALL = COL   1
DATA chymotrypsin.msf
ALL = COL   2
DATA subtilisin.msf
ALL = COL   3
DATA ice.msf
ALL = COL   4
>FILE .lab
DATA trypsin.msf
DATA chymotrypsin.msf
DATA subtilisin.msf
DATA ice.msf
>FILE .ssf
DEFAULT
>FILE .atc
DATA trypsin.msf
DATA chymotrypsin.msf
DATA subtilisin.msf
DATA ice.msf
>FILE .ccf
* Polygen 150
! Polygen Corporation: Table file
! Source File: .ccf
* File format version number
91.0929
* File update version number
96.0516
!
* 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        ] $CHM_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
