QUANTA 3.4 
>INTEGERS
  200  200
    3452    3452       0       0    3408       0     220       0      34       0
       0       0       1       2       0       0       0       5       1       0
      20       0       1       0       0       0       0       3       0       0
       0       6    2507       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       1       0       0       1       0     806       0       0       3
       0       1       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
       5       0       0       0       0       0       0       0       0       0
       0       0       0       0      16      -1      22      -1       4       0
       0       0       0       1       0      50       5       0       0       0
       1       0       0       0       3       0       0      21       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       1       1       0       0       0      49
    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       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       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
  6.9090     -20.180     -13.202      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      6.9090     -20.180    
 -13.202      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  5.0000    
  5.0000      5.0000      5.0000      5.0000      1.0000    
 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
>FILENAMES
   3
/disk5/usr/people/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
   6.90897 -20.18034 -13.20163   0.00000   0.00000   0.00000   0.35031   0.35031   0.35031  11.45633 -11.45633
   0.54787  -0.55336  -0.62739   0.00000   0.64270   0.75850  -0.10776   0.00000
   0.53551  -0.34419   0.77121   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
     1 Q4.2.0
  3  3  T  T BVALUE      3 0
>FILE .asf
DATA 1ak2.msf
ALL
>FILE .dsf
DATA 1ak2.msf
 
ZONE 1SG:169
 
>FILE .csf
DATA 1ak2.msf
DEFAULT
>FILE .lab
DATA 1ak2.msf
>FILE .ssf
DEFAULT
>FILE .atc
DATA 1ak2.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
