Example of a CHARMM Parameter File


* Example of a CHARMM parameter file
*
BOND
C    C      420.0       1.505  
C    C5R    450.0       1.38 
C    C6R    386.0       1.444
C    C6RP   386.0       1.500 
C    C6RE   386.0       1.444
C    CR56   386.0       1.419 
C    CH1E   320.0       1.52 
C    CH2E   320.0       1.52 
C    CH3E   320.0       1.52 
C    CT     340.0       1.515 
C    CUA1   325.0       1.49 
C    CUA2   325.0       1.49 
C    N      420.0       1.281 
C    NX     420.0       1.33 
C    N5R    420.0       1.37  
C    N6R    420.0       1.38
C    NC     400.0       1.33 
C    NT     400.0       1.416 
C    NP     390.0       1.335 
C    O      640.0       1.225 
C    OA     750.0       1.22 
C    OE     375.0       1.354 
C    OK     765.0       1.22 
C    OC     455.0       1.23  
C    OS     375.0       1.35 
C    OT     360.0       1.330 
C    PT     400.0       1.790 
C    XCL    185.0       1.79 
C    XF     326.0       1.340 
C    SK     300.0       1.68  
C    SE     300.0       1.71  
C    XBR    185.0       1.89  
C    XI     300.0       2.10  
C    MSI    300.0       1.93  
C    CUY1   325.0       1.430 
CUY1 CUY1  1110.0       1.190 
CUY1 CT     350.0       1.465 
CUY2 CT     350.0       1.465 
CUY1 CUA1   345.0       1.430  
CUY2 CUA1   345.0       1.430 
CUY1 N     1200.0       1.160 
CUY2 N     1200.0       1.160 
CUY2 C6R    355.0       1.434 
CUY2 CUA2   345.0       1.430 
CUY2 CUA1   345.0       1.430 
CUY1 C6R    355.0       1.434 
CUY1 OS     375.0       1.350 
CUY1 OM    1115.0       1.190 
CUY1 NP     400.0       1.300 
C5R  C5R    450.0       1.41
C5R  C5RE   450.0       1.41 
C5R  CR55   450.0       1.41 
C5R  CR56   450.0       1.41 
C5R  CT     345.0       1.51 
C5R  CUA1   325.0       1.49 
C5R  CUA2   325.0       1.49 
C5R  NO2    414.0       1.46
C5R  N5R    390.0       1.36 
C5R  NP     390.0       1.47 
C5R  NT     390.0       1.47 
C5R  OE     330.0       1.42 
C5R  OS     365.0       1.46 
C5R  OT     450.0       1.38 
C5R  XCL    232.0       1.71 
C5R  XF     380.0       1.33 
C5R  S5R    350.0       1.71 
C5RE C5RE   450.0       1.41 
C5RE N5R    390.0       1.36 
C6R  C6R    450.0       1.39 
C6R  C6RE   450.0       1.39 
C6R  CR56   450.0       1.39 
C6R  CR66   450.0       1.39 
C6R  CT     345.0       1.51    
C6R  CUA1   325.0       1.49 
C6R  CUA2   325.0       1.49 
C6R  N6R    390.0       1.36     
C6R  NO2    414.0       1.46
C6R  NC     400.0       1.33 
C6R  NP     390.0       1.350                                     
C6R  NT     390.0       1.333
C6R  N      390.0       1.432 
C6R  O      610.0       1.227  
C6R  OE     330.0       1.42 
C6R  OS     365.0       1.46
C6RE OS     365.0       1.46 
C6R  OT     450.0       1.38 
C6R  XCL    232.0       1.71 
C6R  PO3    350.0       1.800 
C6R  SO1    350.0       1.725 
C6R  SO2    350.0       1.770 
C6R  SO3    350.0       1.725 
C6R  SE     230.0       1.773 
C6R  ST     230.0       1.773 
C6R  XF     380.0       1.33 
C6R  XI     300.0       2.05
C6RE C6RE   450.0       1.39 
C6RP C6RP   450.0       1.48  
C6R  C6RP   450.0       1.39  
N6R  C6RP   390.0       1.36  
C6RE CR56   450.0       1.39
C6RE N6R    390.0       1.31 
CH1E C5R    345.0       1.47 
CH1E C6R    345.0       1.47 
CH1E CH1E   240.0       1.53  
CH1E CH2E   240.0       1.53  
CH1E CH3E   240.0       1.53  
CH1E CT     240.0       1.53  
CH1E CUA1   300.0       1.51 
CH1E CUA2   300.0       1.51 
CH1E NO2    414.0       1.46
CH1E N5R    390.0       1.47 
CH1E N6R    390.0       1.47 
CH1E NX     390.0       1.46 
CH1E NP     411.0       1.457
CH1E NT     390.0       1.47 
CH1E OE     330.0       1.42 
CH1E OS     365.0       1.46
CH1E OT     340.0       1.43 
CH1E SE     237.0       1.80 
CH1E SO1    199.0       1.81
CH1E SO2    226.0       1.78
CH1E SO3    226.0       1.78  
CH1E SH1E   226.0       1.81 
CH1E ST     226.0       1.81 
CH1E XCL    180.0       1.77 
CH1E XF     340.0       1.36 
CH1E PT     326.0       1.820 
CH2E C5R    345.0       1.47 
CH2E C6R    345.0       1.47 
CH2E CH2E   240.0       1.53  
CH2E CH3E   240.0       1.53  
CH2E CT     240.0       1.53  
CH2E CUA1   300.0       1.51 
CH2E CUA2   300.0       1.51 
CH2E NO2    414.0       1.46
CH2E N5R    390.0       1.47 
CH2E N6R    390.0       1.47 
CH2E NX     390.0       1.46 
CH2E NP     390.0       1.47 
CH2E NT     390.0       1.47 
CH2E OE     330.0       1.42 
CH2E OS     365.0       1.46 
CH2E OT     340.0       1.43 
CH2E SE     237.0       1.80
CH2E SO1    199.0       1.81
CH2E SO2    226.0       1.78
CH2E SO3    226.0       1.78  
CH2E SH1E   226.0       1.81 
CH2E ST     226.0       1.81 
CH2E XCL    180.0       1.77 
CH2E XF     340.0       1.36 
CH2E PT     326.0       1.820 
CH3E C5R    345.0       1.47 
CH3E C6R    345.0       1.47 
CH3E CT     240.0       1.54 
CH3E CUA1   300.0       1.51 
CH3E CUA2   300.0       1.51 
CH3E N5R    390.0       1.47 
CH3E N6R    390.0       1.47 
CH3E NP     411.0       1.46 
CH3E NT     390.0       1.47 
CH3E OE     330.0       1.42 
CH3E OS     365.0       1.46 
CH3E OT     340.0       1.43 
CH3E SH1E   226.0       1.81 
CH3E ST     226.0       1.81 
CM   OM    1115.0       1.128
CR55 C5RE   450.0       1.41 
CR55 CR55   450.0       1.41 
CR55 N5R    390.0       1.36 
CR56 C5RE   450.0       1.41 
CR56 CR56   450.0       1.41 
CR56 N5R    390.0       1.36 
CR56 N6R    390.0       1.36 
CR56 S5R    350.0       1.71  
CR66 C6RE   450.0       1.39 
CR66 CR66   450.0       1.39 
CR66 N6R    390.0       1.36  
CT   CT     268.0       1.515 
CT   CUA1   315.0       1.507 
CT   CUA2   315.0       1.507 
CT   NX     390.0       1.44  
CT   N5R    390.0       1.47 
CT   NO2    390.0       1.510 
CT   N6R    390.0       1.47 
CT   NP     375.0       1.440 
CT   N      279.0       1.46  
CT   NT     275.0       1.44  
CT   OE     380.0       1.42  
CT   OS     365.0       1.46 
CT   OT     320.0       1.43  
CT   PT     326.0       1.820 
CT   SE     237.0       1.80
CT   SO1    199.0       1.81
CT   SO2    226.0       1.785 
CT   SO3    226.0       1.77  
CT   SH1E   226.0       1.81 
CT   ST     217.0       1.81  
CT   XCL    232.0       1.783 
CT   XF     325.0       1.375 
CT   XBR    166.0       1.944 
CT   XI     150.0       2.16  
CUA1 PT     215.0       1.436 
CUA1 SO2    350.0       1.725 
CUA1 SO3    350.0       1.725 
CUA1 SE     230.0       1.773 
CUA1 CUA1   520.0       1.325 
CUA2 CUA2   520.0       1.325 
CUA1 CUA2   345.0       1.463 
CUA1 CUY2   350.0       1.430 
CUA1 OT     360.0       1.365 
CUA1 OE     360.0       1.365 
CUA1 NP     390.0       1.47 
CUA1 NX     390.0       1.47  
CUA1 NT     390.0       1.47 
CUA1 N5R    390.0       1.47  
CUA1 XF     380.0       1.33  
CUA1 XCL    232.0       1.71  
CUA1 XBR    185.0       1.89  
CUA1 XI     300.0       2.05  
CUA2 MSI    300.0       1.89  
CUA2 NP     390.0       1.47 
CUA2 NT     390.0       1.47 
CUA2 OE     360.0       1.365 
CUA2 SO2    350.0       1.725 
CUA2 SO3    350.0       1.725 
CUA2 SE     230.0       1.773  
MFE   CM     258.0       1.79
MFE   N5R     65.0       1.98
MFE   OM     250.0       1.8
H    H        0.0       1.6329931 
H    N5R    450.0       0.98 
H    N6R    450.0       0.98 
H    NP     465.6       1.000 
H    NT     400.0       1.02  
H    OH2    450.0       1.00
H    OS     525.0       0.966
H    OT     505.0       0.966 
H    OE     505.0       0.966 
H    OW     525.0       0.96 
H    ST     281.0       1.35 
H    SE     281.0       1.35  
HA   C      316.4       1.08 
HA   C5R    380.0       1.08 
HA   C6R    380.0       1.08 
HA   CT     340.0       1.090 
HA   CUA1   365.0       1.09 
HA   CUA2   365.0       1.09 
HC   NC     480.0       1.00 
HC   NT     480.0       1.04 
HT   HT       0.0       1.5139 
HT   OT     450.0       0.9572 
HT   OW     450.0       0.9572 
LP   OH2    450.0       0.80 
OM   OM     600.0       1.23
OS   OS     450.0       1.465 
SE   XCL    300.0       2.07  
SE   XF     300.0       1.64  
SE   XBR    300.0       2.43  
SE   XI     300.0       2.63  
ST   ST     172.0       2.04  
PT   H      443.0       1.4   
PT   MSI    200.0       2.26  
PT   XCL    144.0       2.00  
PT   XF     200.0       1.58  
PT   XBR    125.0       2.37  
PT   XI     100.0       2.49  
PT   ST     200.0       2.09  
PO4  O      575.0       1.47  
PO4  OC     455.0       1.50  
PO4  OT     237.0       1.52  
PO4  OS     237.0       1.56  
PO3  OS     237.0       1.55  
PO3  OT     237.0       1.55  
PO3  O      575.0       1.45  
PO3  SK     250.0       1.920 
SO1  O      513.0       1.490 
SO2  NP     250.0       1.620 
SO2  N      320.0       1.620 
SO2  NT     300.0       1.74  
SO2  O      660.0       1.44
SO3  NP     250.0       1.62  
SO3  N      320.0       1.62  
SO3  O      660.0       1.44  
SO3  OC     260.0       1.570 
SO4  O      660.0       1.44  
SO3  OT     260.0       1.57  
SO4  OT     260.0       1.57  
SO4  OE     260.0       1.57  
NO2  O      362.0       1.21  
NO2  OE     350.0       1.230 
N    OT     350.0       1.396 
N    OE     350.0       1.396 
N    N      350.0       1.216 
N    SE     320.0       1.600 
NP   OS     350.0       1.435 
NP   OT     350.0       1.396 
NP   XI     300.0       2.04  
NP   XBR    300.0       1.84  
NP   XCL    300.0       1.74  
NP   XF     300.0       1.41  
NP   NO2    305.0       1.35  
N    NO2    305.0       1.35  
N    O      350.0       1.280 
N    OC     350.0       1.300 
NP   NT     350.0       1.425 
NT   NT     470.0       1.450 
NT   OE     300.0       1.485 
NP   N      350.0       1.216 
NP   NP     470.0       1.365 
N5R  OC     400.0       1.300 
PT   NX     300.0       1.570 
PT   NP     300.0       1.570 
PT   O      575.0       1.450 
PT   OC     455.0       1.580 
PT   OT     455.0       1.580 
PT   NT     300.0       1.653  
PT   C6R    300.0       1.795 
PT   PT     300.0       2.210 
PT   SE     300.0       1.950 
MAL  OS     265.0       1.770 
MAL  OT     265.0       1.770 
MSI  OS     390.0       1.64  
MSI  OE     390.0       1.586 
MSI  OT     390.0       1.64  
MSI  CT     295.0       1.874 
MSI  HA     500.0       1.475  
MSI  MSI    300.0       2.345 
MSI  SE     300.0       2.14  
MSI  NP     300.0       1.75  
MSI  N5R    300.0       1.74  
MSI  C5R    300.0       1.89  
MSI  C6R    300.0       1.89  
MSI  XBR    300.0       2.29  
MSI  XCL    300.0       2.07  
MSI  XF     300.0       1.59   
MCU  NP      69.0       1.89  
MCU  NT      69.0       1.98  
MCU  OE     144.0       1.96  
MCU  O      144.0       1.94  
MCU  XCL    120.0       2.24  
MCU  OW     144.0       2.52  

THETAS   ! angle bend terms
CUA1 CT   OT      60.0     109.47
C    CT   CUA1    60.0     109.47
CUA1 CUA1 CUA1    60.0     120.0
CUA1 CUA2 CUA2    70.0     124.6 
CUA2 CUA1 CUA1    70.0     124.6 
C    C    CH1E    65.0     118.0 
C    C    CH2E    65.0     118.0 
C    C    CH3E    65.0     118.0 
C    C    CT      65.0     118.0 
C    C    NP      65.0     120.0 
C    C    NT      65.0     109.0 
C    C    N       65.0     120.0 
C    C    OA      65.0     120.0
C    C    OK      65.0     120.0 
C    C    O       55.0     119.0 
C    C    OS      60.0     117.5 
C    C    SE      60.0     120.0 
CH1E C    C5R     70.0     117.0 
CH1E C    C6R     70.0     117.0 
CH1E C    CH1E    65.0     117.0 
CH1E C    CH2E    65.0     117.0 
CH1E C    CH3E    65.0     117.0 
CH1E C    CT      65.0     117.0 
CH1E C    CUA1    70.0     117.5 
CH1E C    CUA2    70.0     117.5 
CH1E C    NX      58.0     117.5 
CH1E C    N5R     58.0     120.0
CH1E C    N6R     58.0     120.0
CH1E C    NC      58.0     120.0 
CH1E C    NP      67.0     115.2 
CH1E C    O       67.0     122.0 
CH1E C    OA      80.0     122.0 
CH1E C    OC      85.0     118.5 
CH1E C    OK      90.0     121.5 
CH1E C    OS      60.0     115.0 
CH1E C    OT      85.0     120.0 
CH1E C    XCL     59.0     118.0
CH2E C    C5R     70.0     117.0 
CH2E C    C6R     70.0     117.0 
CH2E C    CH2E    65.0     117.0 
CH2E C    CH3E    65.0     117.0 
CH2E C    CT      65.0     117.0 
CH2E C    CUA1    70.0     117.5 
CH2E C    CUA2    70.0     117.5 
CH2E C    NX      58.0     117.5 
CH2E C    N5R     60.0     117.0 
CH2E C    N6R     60.0     117.0 
CH2E C    NC      58.0     120.0 
CH2E C    NP      67.0     115.2 
CH2E C    O       67.0     122.0 
CH2E C    OA      80.0     121.0 
CH2E C    OC      85.0     118.5 
CH2E C    OK      90.0     121.5 
CH2E C    OS      60.0     115.0 
CH2E C    OT      60.0     115.0 
CH3E C    C5R     70.0     117.0
CH3E C    C6R     70.0     117.0
CH3E C    CUA1    70.0     117.5
CH3E C    CUA2    70.0     117.5
CH2E C    XCL     59.0     118.0
CH3E C    CT      65.0     117.0 
CH3E C    NX      58.0     117.5 
CH3E C    N5R     60.0     117.0 
CH3E C    N6R     60.0     117.0 
CH3E C    NC      58.0     120.0 
CH3E C    NP      67.0     114.30
CH3E C    O       67.0     123.20
CH3E C    OA      80.0     122.0 
CH3E C    OC      85.0     118.5 
CH3E C    OK      90.0     121.5 
CH3E C    OS      60.0     115.0 
CH3E C    OT      60.0     115.0 
CH3E C    XCL     59.0     118.0 
CT   C    CT      65.0     116.0 
CT   C    C6R     70.0     117.0
CT   C    C5R     70.0     117.0
CT   C    CUA1    70.0     117.5 
CT   C    CUA2    70.0     117.5 
CT   C    NX      63.0     115.2 
CT   C    N5R     60.0     117.0 
CT   C    N6R     60.0     117.0 
CT   C    NC      58.0     120.0 
CT   C    NP      61.0     112.3 
CT   C    N       58.0     120.0 
CT   C    O       66.0     122.7 
CT   C    OA      80.0     124.0 
CT   C    OC      85.0     118.5 
CT   C    OK      90.0     122.0 
CT   C    OS      60.0     115.0 
CT   C    OT      60.0     114.5 
CT   C    XCL     59.0     118.0
CT   C    XF      75.0     118.0 
CT   C    XBR     45.0     118.0 
CT   C    XI      40.0     118.0 
CT   C    SK      67.0     123.20
CT   C    SE      67.0     123.2 
C6R  C    O       86.0     125.3
C6R  C    OE      86.0     125.3 
C6R  C    C6R     86.0     120.0 
C6R  C6R  O       86.0     122.0  
C6RE C    O       86.0     125.3
C6RP C    OC      86.0     118.5 
CR56 C    O       86.0     128.8 
CUA1 C    NX      55.0     119.0 
CUA1 C    N5R     55.0     119.0 
CUA1 C    N6R     55.0     119.0 
CUA1 C    NC      55.0     119.0 
CUA1 C    NP      55.0     119.0 
CUA1 C    NT      55.0     119.0 
CUA1 C    N       55.0     119.0 
CUA1 C    O       40.0     120.0 
CUA1 C    OA      40.0     120.0 
CUA1 C    OC      40.0     120.0 
CUA1 C    OK      40.0     120.0 
CUA1 C    OS      40.0     120.0 
CUA1 C    OT      40.0     120.0 
CUA1 C    CUA1    55.0     120.0 
CUA2 C    NX      55.0     119.0 
CUA2 C    N5R     55.0     119.0 
CUA2 C    N6R     55.0     119.0 
CUA2 C    NC      55.0     119.0 
CUA2 C    NP      55.0     119.0 
CUA2 C    O       40.0     120.0 
CUA2 C    OA      40.0     120.0 
CUA2 C    OC      40.0     120.0 
CUA2 C    OK      40.0     120.0 
CUA2 C    OS      40.0     120.0
C6RE C    OS      40.0     120.0 
HA   C    C       23.0     119.0 
HA   C    C5R     45.0     117.0 
HA   C    C6R     45.0     117.0 
HA   C    CH1E    45.0     117.0 
HA   C    CH2E    45.0     117.0 
HA   C    CH3E    45.0     117.0 
HA   C    CT      45.0     120.0 
HA   C    CUA1    23.0     119.0 
HA   C    CUA2    23.0     119.0 
HA   C    NC      55.0     120.0 
HA   C    NT      55.0     120.0 
HA   C    NP      55.0     118.0 
HA   C    N       55.0     124.0 
HA   C    O       40.0     120.0 
HA   C    OA      54.0     116.0 
HA   C    OS      40.0     115.5 
HA   C    SE      40.0     124.0 
HA   C    HA      30.0     120.0 
HA   C    XF      40.0     120.0 
HA   C    XCL     40.0     120.0 
HA   C    XBR     40.0     120.0 
HA   C    XI      40.0     120.0 
NX   C    O       95.0     123.9 
NC   C    NC      70.0     120.0 
NC   C    NP      70.0     120.0
NC   C    C6R     70.0     120.0 
NP   C    NT      70.0     120.0 
NP   C    NP      70.0     118.0 
NP   C    O       96.0     125.0 
NP   C    OA      84.0     122.0 
NP   C    OS      95.0     115.5
NT   C    O       55.0     120.0 
NT   C    CT      55.0     120.0 
N5R  C    NT      70.0     120.0 
N5R  C    HA      55.0     120.0 
N6R  C    O       70.0     121.0
N6R  C6R  O       70.0     122.0 
N6R  C    N6R     62.0     117.0
N6R  C    C6R     62.0     114.1
N6R  C    C6RE    62.0     114.1
N6R  C    CR56    62.0     111.3 
N    C    OE      50.0     117.0 
N    C    O       70.0     120.0 
N    C    SK      50.0     180.0 
N    C    SE      50.0     114.0 
N    C    NP      50.0     108.0 
N    C    NX      50.0     108.0 
N    C    NT      50.0     126.0 
N    C    XBR     50.0     126.0 
NP   C    XBR     50.0     126.0 
NP   C    SK      50.0     123.9 
O    C    OS      81.0     123.0 
O    C    OT      60.0     123.5 
O    C    XCL    121.0     116.5 
O    C    CUY1    70.0     120.0 
OS   C    OS      81.0     123.5 
OA   C    OS      81.0     123.5 
OA   C    OT      85.0     120.0 
OA   C    XCL    121.0     116.5 
OC   C    OC      85.0     123.0 
XF   C    PT      49.0     120.0 
XF   C    XF      50.0     120.0 
XF   CT   PT      50.0     109.47
CT   CUY1 CUY1    30.0     180.0 
C    CUY1 CUY1    30.0     180.0 
CUA1 CUY1 CUY1    42.0     180.0 
NP   CUY1 OM      50.0     180.0 
C5R  C5R  CR55    70.0     108.0 
C5R  C5R  CR56    70.0     107.0 
CT   C5R  C5R     70.0     126.0 
C5R  C5R  CUA1    90.0     126.0 
C5R  C5R  CUA2    90.0     126.0 
C5R  C5R  N5R     65.0     112.0 
C5R  C5R  OE      65.0     126.0 
C5R  C5R  OK      65.0     126.0 
C5R  C5R  OS      80.0     126.0 
C5R  C5R  OT      65.0     126.0 
C5R  C5R  O5R     95.0     111.0 
C5R  C5R  C       70.0     128.0 
C5R  C5R  S5R     95.0     113.0
C5R  C5R  XCL     65.0     126.0 
C5R  C5R  XF      65.0     126.0 
C5R  C5R  XBR     65.0     126.0 
C5R  C5R  XI      65.0     126.0 
C5RE C5R  C5RE    65.0     108.0 
C5RE C5R  CR55    65.0     108.0 
C5RE C5R  CR56    65.0     107.0 
CT   C5R  C5RE    70.0     126.0 
C5RE C5R  CUA1    90.0     126.0 
C5RE C5R  CUA2    90.0     126.0 
C5RE C5R  N5R     65.0     112.0 
C5RE C5R  OE      65.0     126.0 
C5RE C5R  OK      65.0     126.0 
C5RE C5R  OS      80.0     126.0 
C5RE C5R  OT      65.0     126.0 
C5RE C5R  XCL     65.0     126.0 
C5RE C5R  XF      65.0     126.0 
CH1E C5R  C5R     65.0     126.0 
CH1E C5R  C5RE    65.0     126.0 
CH1E C5R  CR55    65.0     127.0 
CH1E C5R  CR56    65.0     127.0 
CH1E C5R  N5R     60.0     122.0 
CH1E C5R  O5R     60.0     123.0
CH1E C5R  S5R     60.0     121.0
CH2E C5R  C5R     65.0     126.0 
CH2E C5R  C5RE    65.0     126.0 
CH2E C5R  CR55    65.0     127.0 
CH2E C5R  CR56    65.0     127.0 
CH2E C5R  N5R     60.0     122.0 
CH2E C5R  O5R     60.0     123.0
CH2E C5R  S5R     60.0     121.0
CH3E C5R  C5R     65.0     126.0 
CH3E C5R  C5RE    65.0     126.0 
CH3E C5R  CR55    65.0     127.0 
CH3E C5R  CR56    65.0     127.0 
CH3E C5R  N5R     60.0     122.0 
CH3E C5R  O5R     60.0     123.0
CH3E C5R  S5R     60.0     121.0
CT   C5R  CR55    70.0     127.0 
CR55 C5R  CUA1    90.0     127.0 
CR55 C5R  CUA2    90.0     127.0 
CR55 C5R  N5R     65.0     112.0 
CR55 C5R  O5R     95.0     110.0
CR55 C5R  OE      60.0     127.0 
CR55 C5R  OK      65.0     127.0 
CR55 C5R  OS      60.0     127.0 
CR55 C5R  OT      65.0     127.0 
CR55 C5R  S5R     95.0     114.0
CR55 C5R  XCL     65.0     127.0 
CR55 C5R  XF      65.0     127.0 
CR55 C5R  XBR     65.0     127.0 
CR55 C5R  XI      65.0     127.0 
CT   C5R  CR56    70.0     127.0 
CR56 C5R  CUA1    90.0     127.0 
CR56 C5R  CUA2    90.0     127.0 
CR56 C5R  N5R     65.0     112.0 
CR56 C5R  O5R     95.0     110.0
CR56 C5R  OE      60.0     127.0 
CR56 C5R  OK      65.0     127.0 
CR56 C5R  OS      60.0     127.0 
CR56 C5R  OT      65.0     127.0 
CR56 C5R  S5R     95.0     114.0
CR56 CR56 S5R     95.0     114.0 
CR56 C5R  XCL     65.0     127.0 
CR56 C5R  XF      65.0     127.0 
CR56 C5R  XBR     65.0     127.0 
CR56 C5R  XI      65.0     127.0 
CT   C5R  N5R     58.0     122.0 
CT   C5R  O5R     60.0     123.0
CT   C5R  S5R     60.0     121.0
N5R  C5R  N5R     70.0     104.0  
N5R  C5R  O5R    100.0     112.0
N5R  C5R  S5R    100.0     112.0
N5R  C5R  CUA2    90.0     127.0 
C5R  C5RE C5R     65.0     108.0 
C5R  C5RE C5RE    65.0     108.0 
C5R  C5RE N5R     65.0     112.0 
C5RE C5RE C5RE    65.0     108.0 
C5RE C5RE N5R     65.0     112.0 
CR55 C5RE C5R     65.0     107.0 
CR55 C5RE C5RE    65.0     107.0 
CR55 C5RE N5R     65.0     112.0 
CR56 C5RE C5R     65.0     107.0 
CR56 C5RE C5RE    65.0     107.0 
CR56 C5RE N5R     65.0     107.0 
N5R  C5RE N5R     65.0     104.0
C    C6R  C6RE    70.0     120.0 
C    C6R  C6RP    70.0     120.0 
C    C6R  CH3E    70.0     120.0
C    C6R  CT      70.0     120.0
C    C6R  NP      70.0     120.0 
C6R  C6R  C6R     70.0     120.0 
C6R  C6R  C6RE    70.0     120.0 
C6R  C6R  CR56    70.0     120.0 
C6R  C6R  CR66    70.0     120.0 
C6R  C6R  CT      70.0     120.0
C6R  C6R  C       70.0     120.0 
C6R  C6R  CUA1    90.0     120.0 
C6R  C6R  CUA2    90.0     120.0 
C6R  C6R  CUY2    90.0     118.0 
C6R  C6R  N6R     65.0     120.0 
C6R  C6R  NP      65.0     120.0
C6R  C6R  NT      65.0     120.0
C6R  C6R  N       65.0     118.0 
C6R  C6R  NO2     75.0     118.0 
N6R  C6R  NP      70.0     119.8
C6R  C6R  OE      65.0     120.0 
C6R  C6R  OK      65.0     120.0 
C6R  C6R  OS      80.0     120.0 
C6R  C6R  OT      65.0     120.0 
C6R  C6R  PO3     65.0     120.0 
C6R  C6R  SO1     65.0     120.0 
C6R  C6R  SO2     65.0     118.0 
C6R  C6R  SO3     65.0     120.0 
C6R  C6R  SE      65.0     120.0 
C6R  C6R  ST      65.0     120.0 
C6R  C6R  XCL     65.0     120.0 
C6R  C6R  XF      65.0     120.0 
C6R  C6R  XI      70.0     120.0
C6R  C6R  XBR     65.0     120.0 
C6R  C6R  MSI     65.0     120.0 
N6R  C6R  XF      65.0     120.0 
N6R  C6R  XCL     65.0     120.0 
N6R  C6R  XBR     65.0     120.0 
N6R  C6R  XI      65.0     120.0 
C6R  C    CUA1    70.0     117.5 
C6R  C    CUA2    70.0     117.5 
C6R  C    OA      80.0     121.0 
C6R  C    OC      85.0     118.5 
C6R  C    OK      90.0     121.5 
C6R  C    OS      60.0     115.0 
C6R  C    OT      60.0     115.0 
C6R  C    NP      70.0     117.5 
C6R  C    N       70.0     117.5 
C6RE C6R  C6RE    65.0     120.0 
C6RE C6R  CR56    65.0     120.0 
C6RE C6R  CR66    65.0     120.0
C6RE C6R  NT      65.0     120.0
C6RE C6R  NP      65.0     120.0 
CT   C6R  C6RE    70.0     120.0 
C6RE C6R  CUA1    90.0     120.0 
C6RE C6R  CUA2    90.0     120.0 
C6RE C6R  N6R     65.0     108.5 
C6RE C6R  OE      60.0     120.0 
C6RE C6R  OK      65.0     120.0 
C6RE C6R  OS      60.0     120.0 
C6RE C6R  OT      65.0     120.0 
C6RE C6R  XCL     65.0     120.0 
C6RE C6R  XF      65.0     120.0 
C6RE C6R  XBR     65.0     120.0 
C6RE C6R  XI      65.0     120.0 
CH1E C6R  C6R     65.0     120.0 
CH1E C6R  C6RE    65.0     120.0 
CH1E C6R  CR56    65.0     120.0 
CH1E C6R  CR66    65.0     120.0 
CH1E C6R  N6R     60.0     120.0 
CH2E C6R  C6R     65.0     120.0 
CH2E C6R  C6RE    65.0     120.0 
CH2E C6R  CR56    65.0     120.0 
CH2E C6R  CR66    65.0     120.0 
CH2E C6R  N6R     60.0     120.0 
CH3E C6R  C6R     65.0     120.0 
CH3E C6R  C6RE    65.0     120.0 
CH3E C6R  CR56    65.0     120.0 
CH3E C6R  CR66    65.0     120.0 
CH3E C6R  N6R     60.0     120.0 
CR56 C6R  CT      70.0     120.0 
CR56 C6R  CUA1    90.0     120.0 
CR56 C6R  CUA2    90.0     120.0 
CR56 C6R  N6R     65.0     120.0
CR56 C6R  NP      70.0     123.5 
CR56 C6R  OE      60.0     120.0 
CR56 C6R  OK      65.0     120.0 
CR56 C6R  OS      60.0     120.0 
CR56 C6R  OT      65.0     120.0 
CR56 C6R  XCL     65.0     120.0 
CR56 C6R  XF      65.0     120.0 
CR56 C6R  XBR     65.0     120.0 
CR56 C6R  XI      65.0     120.0 
CR66 C6R  CT      70.0     120.0 
CR66 C6R  CR66    90.0     120.0 
CR66 C6R  C6RP    90.0     120.0 
CR66 C6R  CUA1    90.0     120.0 
CR66 C6R  CUA2    90.0     120.0 
CR66 C6R  N6R     65.0     120.0 
CR66 C6R  NP      65.0     120.0 
CR66 C6R  OE      60.0     120.0 
CR66 C6R  OK      65.0     120.0 
CR66 C6R  OS      60.0     120.0 
CR66 C6R  OT      65.0     120.0 
CR66 C6R  XCL     65.0     120.0 
CR66 C6R  XF      65.0     120.0 
CR66 C6R  XBR     65.0     120.0 
CR66 C6R  XI      65.0     120.0 
CR66 C6R  SO2     60.0     120.0 
CR66 C6R  SO3     60.0     120.0 
CT   C6R  N6R     58.0     120.0 
N6R  C6R  N6R     70.0     116.0 
C6R  C6RE C6R     65.0     120.0
C6R  C6RE OS      65.0     120.0 
C6R  C6RE C6RE    65.0     120.0 
C6R  C6RE N6R     65.0     120.0 
C6RE C6RE C6RE    65.0     120.0
C6RP C6RP C6RP    70.0     120.0
C6RP C6R  HA      31.0     120.0
C6RP C6R  C6R     70.0     120.0 
C6RP C6R  NP      70.0     120.0 
C6RP C6R  N6R     70.0     120.0 
C6R  C6RP C6RP    70.0     120.0
C6R  C6RP C6R     70.0     120.0
C6R  C6RP C       70.0     120.0 
C6R  C6RP N6R     70.0     120.0 
C6R  N6R  C6RP    70.0     120.0 
N6R  C6RP C6RP    70.0     120.0 
C6RP C6RP C       70.0     120.0 
C6RE C6RE C       65.0     120.0 
C6RE C6RE N6R     65.0     120.0 
CR56 C6RE C6R     65.0     120.0 
CR56 C6RE C6RE    65.0     120.0 
CR56 C6RE N6R     65.0     120.0 
CR66 C6RE C6R     65.0     120.0 
CR66 C6RE C6RE    65.0     120.0 
CR66 C6RE N6R     65.0     120.0 
N6R  C6RE N6R     65.0     120.0 
C    CH1E C       70.0     113.0 
C    CH1E C5R     70.0     109.47 
C    CH1E C6R     70.0     109.47 
C    CH1E CH1E    70.0     109.47 
C    CH1E CH2E    70.0     109.47
C    CH1E CH3E    70.0     106.5
C    CH1E CT      71.0     110.8
C    CH1E NX      70.0     111.6 
C    CH1E NP      75.0     111.9
C    CH1E NT      70.0     111.6 
C    CH1E OE      80.0     109.47
C    CH1E OS      80.0     109.47
C    CH1E OT      80.0     109.47
C    CH1E XCL    103.0     109.47
C    CH1E XF      60.0     109.47
C5R  C    CUA1    70.0     117.5 
C5R  C    CUA2    70.0     117.5 
C5R  C    O       85.0     121.5 
C5R  C    OA      80.0     121.0 
C5R  C    OC      85.0     118.5 
C5R  C    OK      90.0     121.5 
C5R  C    OS      60.0     115.0 
C5R  C    OT      60.0     115.0 
C5R  C    NP      70.0     117.5 
C5R  CH1E C5R     70.0     109.47
C5R  CH1E CT      70.0     113.0 
C5R  CH1E NX      70.0     111.6 
C5R  CH1E NP      70.0     111.6 
C5R  CH1E NT      70.0     111.6 
C5R  CH1E OE      80.0     109.47
C5R  CH1E OS      80.0     109.47
C5R  CH1E OT      80.0     109.47
C5R  CH1E XCL    103.0     109.47
C5R  CH1E XF      60.0     109.47
C5R  CH1E C6R     70.0     109.47
C6R  CH1E C6R     70.0     109.47
C6R  CH1E CT      70.0     113.0 
C6R  CH1E NX      70.0     111.6 
C6R  CH1E NP      70.0     111.6 
C6R  CH1E NT      70.0     111.6 
C6R  CH1E OE      80.0     109.47
C6R  CH1E OS      80.0     109.47
C6R  CH1E OT      80.0     109.47
C6R  CH1E XCL    103.0     109.47
C6R  CH1E XF      60.0     109.47
CH1E CH1E C5R     70.0     109.47
CH1E CH1E C6R     70.0     109.47
CH1E CH1E CH1E    45.0     112.5 
CH1E CH1E CH2E    45.0     112.5 
CH1E CH1E CH3E    45.0     112.5 
CH1E CH1E CT      45.0     112.5 
CH1E CH1E NX      65.0     104.0 
CH1E CH1E NP      65.0     109.47
CH1E CH1E NT      65.0     107.47
CH1E CH1E OE      80.0     109.47
CH1E CH1E OS      80.0     109.47
CH1E CH1E OT      80.0     109.47
CH1E CH1E SH1E    50.0     112.5
CH1E CH1E ST      50.0     112.5
CH1E CH1E XCL     96.0     109.47
CH1E CH1E XF      60.0     109.47
CH2E CH1E C5R     70.0     109.47
CH2E CH1E C6R     70.0     109.47
CH2E CH1E CH2E    50.0     112.5 
CH2E CH1E CH3E    50.0     112.5 
CH2E CH1E CT      50.0     112.5 
CH2E CH1E NX      65.0     104.0 
CH2E CH1E NP      65.0     109.47
CH2E CH1E NT      65.0     109.47
CH2E CH1E N5R     46.5     111.0
CH1E CH1E N5R     46.5     111.0
CH2E CH1E N6R     46.5     111.0
CH1E CH1E N6R     46.5     111.0
CH2E CH1E OE      80.0     109.47
CH2E CH1E OS      80.0     109.47
CH2E CH1E OT      80.0     109.47
CH2E CH1E XCL     96.0     109.47
CH2E CH1E XF      60.0     109.47
CH2E CH1E SH1E    50.0     112.5
CH2E CH1E ST      50.0     112.5
CH2E CH1E PT      50.0     109.47 
CH3E CH1E C5R     70.0     109.47
CH3E CH1E C6R     70.0     109.47
CH3E CH1E CH3E    50.0     112.5 
CH3E CH1E CT      71.0     112.10
CH3E CH1E NX      65.0     109.47
CH3E CH1E NP      67.0     110.60
CH3E CH1E NT      65.0     109.47
CH3E CH1E OE      80.0     109.47
CH3E CH1E OS      80.0     109.47
CH3E CH1E OT      80.0     110.47
CH3E CH1E SH1E    50.0     112.5
CH3E CH1E ST      50.0     112.5
CH3E CH1E XCL     96.0     109.47
CH3E CH1E XF      60.0     109.47
CH3E CH1E PT      65.0     109.47 
CT   CH1E CT      71.0     112.10
CT   CH1E NX      65.0     109.47
CT   CH1E NP      67.0     110.60
CT   CH1E NT      65.0     109.47
CT   CH1E OE      80.0     109.47
CT   CH1E OS      80.0     109.47
CT   CH1E OT      80.0     109.47
CT   CH1E SH1E    50.0     112.5
CT   CH1E ST      50.0     112.5
CT   CH1E XCL     96.0     109.47
CT   CH1E XF      60.0     109.47
CUA1 CH1E C6R     70.0     109.47
OE   CH1E OE      80.0     109.47
OE   CH1E OT      80.0     109.47
NP   CH1E PT      80.0     109.47
C    CH2E C       70.0     113.0 
C    CH2E C5R     70.0     109.47
C    CH2E C6R     70.0     109.47
C    CH2E CH1E    70.0     109.47
C    CH2E CH2E    70.0     109.47
C    CH2E CH3E    70.0     106.5 
C    CH2E CT      70.0     109.47
C    CH2E NX      70.0     111.6 
C    CH2E NP      70.0     111.6 
C    CH2E NT      70.0     111.6 
C    CH2E OE      80.0     109.47
C    CH2E OS      80.0     109.47
C    CH2E OT      80.0     109.47
C    CH2E XCL    103.0     109.47
C    CH2E XF      60.0     109.47
C5R  CH2E C5R     70.0     109.47
C5R  CH2E C6R     70.0     109.47
C5R  CH2E CT      70.0     113.0 
C5R  CH2E NX      70.0     111.6 
C5R  CH2E NP      70.0     111.6 
C5R  CH2E NT      70.0     111.6 
C5R  CH2E OE      80.0     109.47
C5R  CH2E OS      80.0     109.47
C5R  CH2E OT      80.0     109.47
C5R  CH2E XCL    103.0     109.47
C5R  CH2E XF      60.0     109.47
C6R  CH2E C6R     70.0     109.47
C6R  CH2E CT      70.0     113.0 
C6R  CH2E NX      70.0     111.6 
C6R  CH2E NP      70.0     111.6 
C6R  CH2E NT      70.0     111.6 
C6R  CH2E OE      80.0     109.47
C6R  CH2E OS      80.0     109.47
C6R  CH2E OT      80.0     109.47
C6R  CH2E XCL    103.0     109.47
C6R  CH2E XF      60.0     109.47
CH1E CH2E C5R     70.0     109.47
CH1E CH2E C6R     70.0     109.47
CH1E CH2E CH1E    45.0     112.5
CH1E CH2E CH2E    45.0     112.5 
CH1E CH2E CH3E    45.0     112.5 
CH1E CH2E CT      71.0     112.40
CH1E CH2E NX      65.0     104.0 
CH1E CH2E NP      67.0     110.60
CH1E CH2E NT      65.0     109.47
CH1E CH2E OE      80.0     109.47
CH1E CH2E OS      80.0     109.47
CH1E CH2E OT      80.0     109.47
CH1E CH2E SH1E    50.0     112.5 
CH1E CH2E ST      50.0     112.5 
CH1E CH2E XCL     96.0     109.47
CH1E CH2E XF      60.0     109.47
CH1E CH2E PT      65.0     109.47 
CH2E CH2E C5R     70.0     109.47
CH2E CH2E C6R     70.0     109.47
CH2E CH2E CUA1    70.0     109.47
CH2E CH2E CH2E    50.0     112.5 
CH2E CH2E CH3E    50.0     112.5 
CH2E CH2E CT      50.0     112.5 
CH2E CH2E NX      65.0     104.0 
CH2E CH2E NP      71.0     110.60
CH2E CH2E NT      65.0     109.47
CH2E CH2E OE      80.0     109.47
CH2E CH2E OS      80.0     109.47
CH2E CH2E OT      80.0     109.47
CH2E CH2E SH1E    50.0     112.5 
CH2E CH2E ST      50.0     112.5 
CH2E CH2E XCL     96.0     109.47
CH2E CH2E XF      60.0     109.47
CH2E CH2E PT      65.0     109.47 
CH3E CH2E C5R     70.0     109.47
CH3E CH2E C6R     70.0     109.47
CH3E CH2E CH3E    50.0     112.5 
CH3E CH2E CT      50.0     112.5 
CH3E CH2E NX      65.0     109.47
CH3E CH2E NP      71.0     110.60
CH3E CH2E NT      65.0     109.47
CH3E CH2E OE      80.0     109.47
CH3E CH2E OS      80.0     109.47
CH3E CH2E OT      80.0     109.47
CH3E CH2E SH1E    50.0     112.5
CH3E CH2E ST      50.0     112.5
CH3E CH2E XCL     96.0     109.47
CH3E CH2E XF      60.0     109.47
CH3E CH2E PT      65.0     109.47 
CT   CH2E CT      74.0     112.40
CT   CH2E NX      65.0     109.47
NT   CH2E NT      65.0     109.47
CT   CH2E NP      67.0     110.60
CT   CH2E NT      65.0     109.47
CT   CH2E OE      80.0     109.47
CT   CH2E OS      80.0     109.47
CT   CH2E OT      80.0     109.47
CT   CH2E SH1E    50.0     112.5
CT   CH2E ST      50.0     112.5
CT   CH2E XCL     96.0     109.47
CT   CH2E XF      60.0     109.47
OE   CH2E OE      80.0     109.47
OE   CH2E OT      80.0     109.47
MFE  CM   OM       5.0      90.0
C5R  CR55 C5R     70.0     144.0 
C5R  CR55 CR55    70.0     108.0 
C5R  CR55 N5R     70.0     144.0 
C5RE CR55 C5RE    70.0     144.0 
C5RE CR55 CR55    70.0     108.0 
C5RE CR55 N5R     70.0     144.0 
CR55 CR55 N5R     70.0     108.0 
N5R  CR55 N5R     70.0     144.0
C    CR56 CR56   116.0     119.2
C    CR56 N5R    116.0     130.0
C5R  CR56 C6R     70.0     133.0 
C5R  CR56 C6RE    70.0     133.0 
C5R  CR56 CR56    70.0     107.0 
CR56 CR56 CR56    70.0     108.0 
C5R  CR56 N6R     70.0     130.0 
C5RE CR56 C6R     70.0     133.0 
C5RE CR56 C6RE    70.0     133.0 
CR56 CR56 C6R     70.0     120.0 
CR56 CR56 N6R     70.0     127.5 
C5RE CR56 CR56    70.0     107.0 
C5RE CR56 N6R     70.0     130.0 
C6R  CR56 N5R     70.0     133.0 
C6R  CR56 S5R     70.0     133.0 
C6RE CR56 CR56    70.0     120.0 
C6RE CR56 N5R     70.0     133.0 
CR56 CR56 N5R     70.0     107.0 
N5R  CR56 N6R     70.0     133.0 
C6R  CR66 C6R     70.0     120.0 
C6R  CR66 CR66    70.0     120.0 
C6R  CR66 N6R     70.0     120.0 
C6RE CR66 C6RE    70.0     120.0 
C6RE CR66 CR66    65.0     120.0 
C6RE CR66 N6R     70.0     120.0 
CR66 CR66 N6R     70.0     120.0 
N6R  CR66 N6R     70.0     120.0 
C    CT   C       70.0     113.0 
C    CT   C5R     70.0     109.47
C    CT   C6R     70.0     109.47
C    CT   CH1E    70.0     109.47
C    CT   CH2E    70.0     109.47
C    CT   CH3E    70.0     106.5 
C    CT   CT      52.0     109.60 
C    CT   NX      70.0     111.6 
C    CT   NP      58.0     112.6  
C    CT   NT      70.0     111.6 
C    CT   N       70.0     111.6  
C    CT   OE      80.0     109.47
C    CT   OS      80.0     109.47
C    CT   OT      80.0     109.47
C    CT   XCL    103.0     109.47
C    CT   XF      60.0     109.47
C    CT   XBR     50.0     109.47 
C    CT   XI      50.0     109.47 
C5R  CT   C5R     70.0     109.47
C5R  CT   C6R     70.0     109.47
C5R  CT   CT      70.0     109.47
C5R  CT   NX      70.0     111.6 
C5R  CT   NP      70.0     111.6 
C5R  CT   NT      70.0     111.6 
C5R  CT   OE      80.0     109.47
C5R  CT   OS      80.0     109.47
C5R  CT   OT      80.0     109.47
C5R  CT   XCL    103.0     109.47
C5R  CT   XF      60.0     109.47
C5R  CT   XBR     50.0     109.47 
C5R  CT   XI      50.0     109.47 
C6R  CT   C6R     70.0     109.47
C6R  CT   CT      70.0     113.0 
C6R  CT   CUA1    70.0     113.0  
C6R  CT   CUY2    70.0     113.0  
C6R  CT   CUY1    70.0     113.0  
C6R  CT   NX      70.0     111.6 
C6R  CT   NP      70.0     111.6 
C6R  CT   NT      70.0     111.6 
C6R  CT   OE      80.0     109.47
C6R  CT   OS      80.0     109.47
C6R  CT   OT      80.0     109.47
C6R  CT   SE      50.0     109.47 
C6R  CT   ST      50.0     109.47 
C6R  CT   XCL    103.0     109.47
C6R  CT   XF      60.0     109.47
C6R  CT   XBR     50.0     109.47 
C6R  CT   XI      50.0     109.47 
CH1E CT   C5R     70.0     109.47
CH1E CT   C6R     70.0     109.47
CH1E CT   CH1E    45.0     112.5 
CH1E CT   CH2E    45.0     112.5 
CH1E CT   CH3E    45.0     112.5 
CH1E CT   CT      71.0     112.40
CH1E CT   NX      65.0     104.0
CH1E CT   NP      71.0     110.60
CH1E CT   NT      65.0     109.47
CH1E CT   OE      80.0     109.47
CH1E CT   OS      80.0     109.47
CH1E CT   OT      80.0     109.47
CH1E CT   XCL     96.0     109.47
CH1E CT   XF      60.0     109.47
CH2E CT   C5R     70.0     109.47
CH2E CT   C6R     70.0     109.47
CH2E CT   CH2E    50.0     112.5 
CH2E CT   CH3E    50.0     112.5 
CH2E CT   CT      50.0     112.5 
CH2E CT   NX      65.0     104.0 
CH2E CT   NP      71.0     110.60
CH2E CT   NT      65.0     109.47
CH2E CT   OE      80.0     109.47
CH2E CT   OS      80.0     109.47
CH2E CT   OT      80.0     109.47
CH2E CT   XCL     98.0     109.47
CH2E CT   XF      60.0     109.47
CH3E CT   C5R     70.0     109.47
CH3E CT   C6R     70.0     109.47
CH3E CT   CH3E    50.0     112.5 
CH3E CT   CT      74.0     112.40
CH3E CT   NX      65.0     109.47
CH3E CT   NP      71.0     110.60
CH3E CT   NT      65.0     109.47
CH3E CT   OE      80.0     109.47
CH3E CT   OS      80.0     109.47
CH3E CT   OT      80.0     109.47
CH3E CT   XCL     96.0     109.47
CH3E CT   XF      60.0     109.47
CT   CT   CT      26.0     108.95 
CT   CT   CUA2    74.0     109.47 
CT   CT   CUA1    74.0     109.47 
CT   CT   NX      65.0     109.0  
CT   CT   NP      75.0     110.60 
CT   CT   NT      65.0     109.47
CT   CT   N       65.0     109.47 
CT   CT   NO2     47.0     108.60 
CT   CT   N5R     46.5     111.0
CT   CT   N6R     46.5     111.0 
CT   CT   OE      80.0     109.47
CT   CT   OS      80.0     109.47
CT   CT   OT      60.0     110.50 
CT   CT   ST      50.0     112.5 
CT   CT   SE      50.0     112.5  
CT   CT   SO1     50.0     110.5  
CT   CT   SO2     53.0     110.5  
CT   CT   SO3     50.0     110.5  
CT   CT   XCL     40.0     109.47 
CT   CT   XF      47.0     109.47 
CT   CT   XBR     44.0     108.47 
CT   CT   XI      45.0     109.47 
CT   CT   PT      50.0     109.47 
CT   CT   MSI     45.0     109.47 
OE   CT   OS      60.0     109.47 
CUA1 CT   OE      50.0     109.47 
CUA1 CT   OS      50.0     109.47 
CUA1 CT   ST      50.0     109.47
CUA1 CT   SE      50.0     109.47 
CUA1 CT   XF      62.0     111.0  
CUA2 CT   ST      50.0     109.47
CUA1 CT   CUA2    50.0     108.0
CUA1 CT   CUA1    50.0     108.0  
CUY1 CT   OT      80.0     109.47 
CUY2 CT   OS      80.0     109.47 
CUY1 CT   OS      80.0     109.47 
CUY1 CT   CUA1    50.0     108.0  
CUY1 CT   CT      50.0     109.47 
CUA1 CT   NT      65.0     109.47 
HA   CT   C       43.0     109.47 
HA   CT   C5R     40.0     109.47
HA   CT   C6R     40.0     109.47
HA   CT   CT      43.0     109.47 
HA   CT   CUA1    35.0     110.00 
HA   CT   CUA2    35.0     110.00 
HA   CT   CUY1    40.0     109.47 
HA   CT   CUY2    40.0     109.47 
HA   CT   HA      36.0     109.80 
HA   CT   NX      50.0     109.47
HA   CT   NP      50.0     109.20 
HA   CT   NT      60.0     109.47 
HA   CT   N       50.0     109.47 
HA   CT   N5R     50.0     109.47
HA   CT   N6R     50.0     109.47
HA   CT   OE      45.5     109.47 
HA   CT   OS      44.0     109.47
HA   CT   OT      25.0     106.30 
HA   CT   ST      50.0     109.47
HA   CT   XCL     38.0     107.47 
HA   CT   XF      49.0     109.47
HA   CT   XBR     35.0     107.47 
HA   CT   XI      35.0     107.47 
HA   CT   PT      44.0     109.47 
HA   CT   SO1     37.0     109.47
HA   CT   SO2     40.0     109.47
HA   CT   SO3     40.0     109.47 
HA   CT   SE      43.0     109.47
HA   CT   NO2     57.0     109.47
NP   CT   NP      60.0     109.47 
NO2  CT   NO2     60.0     103.00 
OE   CT   OE      80.0     112.00 
OE   CT   NX      80.0     109.47 
OE   CT   NP      80.0     109.47 
OT   CT   NP      80.0     109.47 
OT   CT   NX      80.0     109.47 
OE   CT   OT      80.0     109.47
OE   CT   XF     115.0     109.47
OE   CT   XCL     96.0     109.47 
OE   CT   XBR     50.0     109.47 
OE   CT   XI      50.0     109.47 
OE   CT   N6R     46.5     107.0  
OE   CT   N5R     46.5     107.0  
OE   CT   NT      46.5     107.0  
XCL  CT   XCL    100.0     109.47
XF   CT   XF     110.0     109.47
XBR  CT   XBR    100.0     109.47 
XI   CT   XI     100.0     109.47 
SO2  CT   CT      53.0     109.47 
SE   CT   CT      53.0     109.47 
SE   CT   CUA2    53.0     109.47  
SE   CT   NX      53.0     109.47 
SE   CT   NP      53.0     109.47 
NT   CT   NT      80.0     109.47 
NP   CT   NT      80.0     109.47 
HA   C5R  C5R     23.0     126.0
HA   C5R  O5R     25.0     123.0
HA   C5R  S5R     25.0     121.0
HA   C5R  CR55    23.0     126.0
HA   C5R  CR56    23.0     127.0
HA   C5R  N5R     25.0     122.0
HA   C6R  C6R     31.0     120.0
HA   C6R  C       28.0     120.0
HA   C6R  N6R     31.0     120.0
HA   C6R  CR56    31.0     120.0
HA   C6R  CR66    31.0     120.0
C    CUA1 C       60.0     120.0  
C    CUA1 CUA1    60.0     122.0 
C    CUA1 NP      50.0     118.0 
C    CUA1 NT      50.0     118.0 
C    CUA1 NX      50.0     118.0  
C    CUA1 OT      60.0     120.0  
C    CUA1 SE      50.0     116.0  
C    CUA1 XBR     50.0     116.0  
C5R  CUA1 CUA1    60.0     122.0 
C6R  CUA1 C6R     60.0     116.0
C6R  CUA2 C6R     60.0     116.0
C6R  CUA1 CUA1    60.0     122.0 
CUY1 CUA1 CUA1    90.0     122.0  
CUY2 CUA1 CUY2    90.0     116.0  
CH1E CUA1 CUA1    60.0     122.0 
CH2E CUA1 CUA1    60.0     122.0 
CH3E CUA1 CUA1    60.0     122.0 
CT   CUA1 CUA1    50.0     122.0  
CT   CUA1 CUA2    60.0     122.0
CT   CUA1 NP      50.0     122.0  
CT   CUA1 N5R     50.0     122.0  
CT   CUA1 OE      60.0     122.0  
CUA1 CUA1 NP      50.0     122.0 
CUA1 CUA1 NX      50.0     122.0  
CUA1 CUA1 NT      50.0     122.0 
CUA1 CUA1 N5R     50.0     122.0  
CUA1 CUA1 OT      60.0     120.0  
CUA1 CUA1 OE      60.0     120.0  
CUA1 CUA1 SO2     60.0     120.0  
CUA1 CUA1 SO3     60.0     120.0  
CUA1 CUA1 SE      60.0     120.0  
CUA1 CUA1 XBR     50.0     120.0  
CUA1 CUA1 XCL     50.0     120.0  
SO2  CUA1 SE      35.0     120.0  
SO3  CUA1 SE      35.0     120.0  
CUA2 CUA1 OT      60.0     120.0  
CUA2 CUA2 OE      60.0     120.0  
HA   CUA1 C       40.0     117.0 
HA   CUA1 C5R     40.0     117.0 
HA   CUA1 C6R     40.0     117.0 
HA   CUA1 CH1E    35.0     120.0 
HA   CUA1 CH2E    35.0     120.0 
HA   CUA1 CH3E    35.0     120.0 
HA   CUA1 CT      34.0     118.0  
HA   CUA1 CUA1    40.0     120.0  
HA   CUA1 CUY1    40.0     120.0  
HA   CUA2 CUA2    30.0     121.0  
HA   CUA1 CUA2    28.0     114.4  
HA   CUA2 CUA1    28.0     114.4  
HA   CUA1 HA      22.0     118.0  
HA   CUA1 NT      35.0     120.0  
HA   CUA1 NX      35.0     120.0  
HA   CUA1 XF      90.0     120.0  
HA   CUA1 XCL     50.0     120.0  
HA   CUA1 XBR     50.0     120.0  
HA   CUA1 XI      50.0     120.0  
XCL  CUA1 XCL     50.0     120.0  
XBR  CUA1 XBR     50.0     120.0  
XCL  CUA1 XBR     50.0     120.0  
CT   CUA1 CT      50.0     116.0  
CH1E CUA1 CH2E    60.0     122.0
C    CUA2 CUA2    60.0     122.0 
C5R  CUA2 CUA2    60.0     122.0 
C5R  CUA2 C5R     60.0     122.0  
C6R  CUA2 CUA2    60.0     122.0 
C6R  CUA2 C5R     60.0     122.0  
CH1E CUA2 CUA2    60.0     122.0 
CH2E CUA2 CUA2    60.0     122.0 
CH3E CUA2 CUA2    60.0     122.0 
CT   CUA2 CUA2    60.0     122.0
CT   CUA2 CUA1    60.0     122.0 
CUA1 CUA2 CUA1    60.0     120.0  
CT   CUA2 CT      50.0     116.0  
HA   CUA2 C       40.0     117.0 
HA   CUA2 C5R     40.0     117.0 
HA   CUA2 C6R     40.0     117.0 
HA   CUA2 CH1E    35.0     120.0 
HA   CUA2 CH2E    35.0     120.0 
HA   CUA2 CH3E    35.0     120.0 
HA   CUA2 CT      34.0     117.0 
HA   CUA2 HA      22.0     118.0  
SE   CUA2 SO2     35.0     120.0  
SE   CUA2 SO3     35.0     120.0  
SE   CUA2 SE      35.0     120.0  
SE   CUA2 CUY2    35.0     120.0  
SE   CUA1 CUY2    35.0     120.0  
CUA2 CUA2 SE      35.0     120.0  
CUA2 CUA2 NT      35.0     120.0  
NT   CUA2 NT      35.0     120.0  
CUA2 CUA2 SO2     35.0     120.0  
CUA2 CUA2 SO3     35.0     120.0  
CUA2 CUA2 CUY2    90.0     120.0  
CUA1 CUA1 CUY2    90.0     120.0  
CUA2 CUY2 N       35.0     180.0  
C    CUA2 CUY2    35.0     120.0  
C6R  CUY2 N       60.0     180.0  
CUA1 CUY2 N       40.0     180.0  
CT   CUY2 N       30.0     180.0  
HT   HT   OT       0.0     127.74
HT   HT   OW       0.0     127.74
C    NX   CH1E    50.0     121.0 
C    NX   CH2E    50.0     126.0 
C    NX   CUA1    50.0     126.0  
C    NX   CT      50.0     123.0 
C    N    OT      50.0     120.00 
C    N    OE      50.0     114.0  
C    N    CT      50.0     120.0  
C    N    C       50.0     120.0  
C    N    NP      50.0     120.0  
C    NP   OS      50.0     120.00 
C    NP   OT      50.0     120.0  
C    NP   N       50.0     120.0  
H    NP   N       35.0     120.0  
CT   NP   N       50.0     120.0  
CT   NP   NT      50.0     120.0  
CT   NP   OT      50.0     120.0  
NP   N    N       50.0     180.0  
C6R  N    N       60.0     112.0  
C6R  N    C       50.0     120.0  
C6R  N    CUY2    50.0     180.0  
C6R  N    O       50.0     118.0  
C6R  N    OC      50.0     114.0  
O    N    N       50.0     130.0  
OC   N    N       50.0     126.0  
SE   N    SE      80.0     111.0  
C6R  NP   SO2     50.0     120.0  
C6R  NP   SO3     50.0     120.0  
CH1E NX   CH1E    60.0     113.0 
CH1E NX   CH2E    60.0     113.0 
CH1E NX   CT      60.0     113.0 
CH2E NX   CH2E    60.0     113.0 
CH2E NX   CT      60.0     113.0 
CT   NX   CT      60.0     113.0 
CT   NX   CUA1    60.0     113.0  
PT   NX   PT      60.0     180.0  
NX   PT   C6R     60.0     120.0  
PT   C6R  C6R     60.0     120.0  
PT   NX   C       60.0     180.0  
C    N5R  CUA1    70.0     106.0  
C5R  N5R  C5R     70.0     106.0 
C5R  N5R  C5RE    70.0     106.0 
C5R  N5R  CR55    70.0     106.0 
C5R  N5R  CR56    70.0     106.0
C5R  N5R  OC      90.0     127.0   
CT   N5R  C5R     70.0     127.0 
CT   N5R  C6RE    70.0     127.0
C5RE N5R  C5RE    65.0     106.0 
C5RE N5R  CR55    65.0     106.0 
C5RE N5R  CR56    65.0     106.0 
CH1E N5R  C5R     70.0     127.0
CH1E N5R  C5RE    70.0     127.0 
CH1E N5R  CR55    70.0     127.0 
CH1E N5R  CR56    70.0     127.0 
CH2E N5R  C5R     70.0     127.0 
CH2E N5R  C5RE    70.0     127.0 
CH2E N5R  CR55    70.0     127.0 
CH2E N5R  CR56    70.0     127.0 
CH3E N5R  C5R     70.0     127.0 
CH3E N5R  C5RE    70.0     127.0 
CH3E N5R  CR55    70.0     127.0 
CH3E N5R  CR56    70.0     127.0 
CT   N5R  CR55    70.0     127.0 
CT   N5R  CR56    70.0     127.0 
H    N5R  C5R     30.0     127.0 
H    N5R  C5RE    30.0     127.0 
H    N5R  CR55    30.0     127.0 
H    N5R  CR56    30.0     127.0 
C    N6R  C6RE   116.0     125.3
C    N6R  H       35.0     119.3
C    N6R  CH1E    70.0     117.6
C    N6R  CH3E    70.0     120.0
C    N6R  CT      70.0     120.0
C6R  N6R  C6R     70.0     120.0 
C6R  N6R  C6RE    70.0     120.0 
C6R  N6R  CR56    70.0     120.0 
C6R  N6R  CR66    70.0     120.0 
C6RP N6R  C6RP    70.0     120.0  
CT   N6R  C6R     70.0     120.0 
CT   N6R  C6RE    70.0     120.0
C6RE N6R  C6RE    65.0     120.0 
C6RE N6R  CR66    65.0     120.0 
CR66 N6R  CR66    65.0     120.0  
CR66 N6R  C6RP    65.0     120.0  
CH1E N6R  C6R     70.0     120.0 
CH1E N6R  C6RE    70.0     120.0 
CH1E N6R  CR56    70.0     120.0 
CH1E N6R  CR66    70.0     120.0 
CH2E N6R  C6R     70.0     120.0 
CH2E N6R  C6RE    70.0     120.0 
CH2E N6R  CR56    70.0     120.0 
CH2E N6R  CR66    70.0     120.0 
CH3E N6R  C6R     70.0     120.0 
CH3E N6R  C6RE    70.0     120.0 
CH3E N6R  CR56    70.0     120.0 
CH3E N6R  CR66    70.0     120.0 
CT   N6R  CR56    70.0     120.0 
CT   N6R  CR66    70.0     120.0
CR56 N6R  C6RE    70.0     111.0 
H    N6R  C6R     30.0     120.0 
H    N6R  C6RE    30.0     120.0 
H    N6R  CR56    30.0     120.0 
H    N6R  CR66    30.0     120.0
C    N6R  C      116.0     126.4
C    N6R  C6R    116.0     125.3
HC   NC   C       35.0     120.0 
HC   NC   HC      40.0     120.0 
C    NP   C       60.0     120.0 
C    NP   C5R     60.0     120.0 
C    NP   C6R     60.0     120.0 
C    NP   CH1E    61.0     121.30
C    NP   CH2E    77.5     120.0 
C    NP   CH3E    61.0     120.40
C    NP   CT      44.0     118.30 
C    NP   CUA1    60.0     120.0 
C    NP   CUA2    60.0     120.0 
C    NP   CUY1    60.0     120.0  
C    NP   SO2     60.0     120.00 
C    NP   SO3     60.0     120.0  
C    NP   NT      60.0     120.0  
C    NP   NP      80.0     120.0  
C5R  NP   CT      80.0     120.0 
C6R  NP   CT      80.0     120.0 
C6R  NP   C6R     80.0     120.0  
C6R  NP   N       60.0     180.0  
CUA1 NP   CT      80.0     120.00 
CH1E NP   C5R     77.5     120.0 
CH1E NP   C6R     77.5     120.0 
CH1E NP   CH1E    60.0     120.0 
CH1E NP   CH2E    60.0     120.0 
CH1E NP   CH3E    60.0     120.0 
CH1E NP   PT      60.0     120.0  
CH1E NP   CT      60.0     120.0 
CH2E NP   C5R     77.5     120.0 
CH2E NP   C6R     77.5     120.0 
CH2E NP   CH2E    60.0     120.0 
CH2E NP   CH3E    60.0     120.0 
CH2E NP   CT      60.0     120.0 
CH2E NP   PT      55.0     120.0  
CH3E NP   C5R     77.5     120.0 
CH3E NP   C6R     77.5     120.0 
CH3E NP   CH3E    60.0     120.0 
CH3E NP   CT      60.0     120.0 
CH3E NP   PT      55.0     120.0  
CT   NP   CT      55.0     119.0  
CT   NP   CUY1    60.0     120.0  
CT   NP   NO2     40.0     120.5  
CT   NP   NP      60.0     120.0  
CT   NP   SO2     43.0     120.0  
CT   NP   SO3     43.0     120.0  
H    NP   C       40.0     120.9  
H    NP   C5R     30.0     120.0 
H    NP   C6R     30.0     120.0 
H    NP   CH1E    37.0     118.70
H    NP   CH2E    37.0     118.70
H    NP   CH3E    37.0     118.50
H    NP   CT      23.0     120.80 
H    NP   CUA1    35.0     120.0 
H    NP   CUA2    35.0     120.0 
H    NP   CUY1    35.0     120.0  
H    NP   H       40.0     118.0 
H    NP   NT      35.0     120.0  
H    NP   NP      35.0     120.0  
H    NP   NO2     35.0     120.0  
H    NP   PT      35.0     120.0  
SO2  NP   H       40.0     120.0  
SO3  NP   H       40.0     120.0  
SO2  NT   H       50.0     109.47 
SO3  NT   H       50.0     109.47 
SO2  NT   C       35.0     109.47 
SO2  NT   OE      45.0     104.00 
CH1E NT   CH1E    35.0     109.47    
CH1E NT   CH2E    35.0     109.47 
CH1E NT   CH3E    35.0     109.47
CH1E NT   CT      35.0     109.47
CH2E NT   CH2E    35.0     109.47
CH2E NT   CH3E    35.0     109.47
CH2E NT   CT      35.0     109.47
CH3E NT   CH3E    35.0     109.47
CH3E NT   CT      35.0     109.47
CT   NT   CT      35.0     109.47
CT   NT   C       35.0     109.47 
CT   NT   NP      35.0     109.47 
CT   NT   NT      66.0     109.47 
CT   NT   OE      35.0     109.47 
CT   NT   PT      55.0     109.47 
CT   NT   SO2     95.0     118.00 
CT   NT   SO3     95.0     118.0  
C6R  NT   CH2E    35.0     109.47
C6R  NT   CT      35.0     109.47
CUA2 NT   CT      35.0     109.47 
CUA1 NT   CT      35.0     109.47 
CUA2 NT   CUA2    35.0     109.47 
CUA2 NT   H       35.0     109.47 
CUA1 NT   C       35.0     109.47 
CUA1 NT   H       35.0     109.47 
CUA1 NT   CUA1    35.0     109.47 
CUA1 NT   CUA2    35.0     109.47 
H    NT   CH1E    35.0     109.47
H    NT   CH2E    35.0     109.47
H    NT   CH3E    35.0     109.47
H    NT   C       35.0     109.47 
H    NT   CT      35.0     109.47
H    NT   H       35.0     109.47 
H    NT   NP      35.0     109.47 
H    NT   NT      48.0     109.47 
H    NT   PT      45.0     109.47 
HC   NT   CH1E    35.0     109.47
HC   NT   CH2E    35.0     109.47
HC   NT   CH3E    35.0     109.47
HC   NT   CT      35.0     109.47 
HC   NT   HC      40.0     109.47
C5R  OE   C5R    122.0     118.0 
C5R  OE   C6R    122.0     118.0 
CT   OE   C5R    122.0     118.0 
C6R  OE   C6R    122.0     118.0 
C6R  OE   C      122.0     118.0  
CT   OE   C6R    122.0     118.0 
CH1E OE   C5R    122.0     118.0 
CH1E OE   C6R    122.0     118.0 
CH1E OE   CH1E    70.0     111.0 
CH1E OE   CH2E    70.0     111.0 
CH1E OE   CH3E    70.0     111.0 
CH1E OE   CT      70.0     111.0 
CH2E OE   C5R    122.0     118.0 
CH2E OE   C6R    122.0     118.0 
CH2E OE   CH2E    70.0     111.0 
CH2E OE   CH3E    70.0     111.0 
CH2E OE   CT      70.0     111.0 
CH3E OE   C5R    122.0     118.0 
CH3E OE   C6R    122.0     118.0 
CH3E OE   CH3E    70.0     111.0 
CH3E OE   CT      70.0     111.0 
CT   OE   CT      70.0     108.0  
H    OE   CT      50.0     109.47 
H    OE   C6R     50.0     109.47 
CT   OE   NO2    122.0     118.00 
CT   OE   NT      50.0     108.0  
CT   OE   SO4     60.0     118.0  
CT   OE   MSI     58.0     122.0  
MSI  OE   MSI     58.0     139.0  
CUA1 OE   N       70.0     111.0  
CUA2 OE   C6R     70.0     120.0  
C5R  O5R  C5R    100.0     106.0
C5R  O5R  CR56   100.0     108.0
C5R  O5R  CR55   100.0     108.0
H    OH2  H       55.0     109.47122 
H    OH2  LP      55.0     109.47122 
LP   OH2  LP      55.0     109.47122 
MFE  OM   OM       0.0     180.0
OS   OS   OS      70.0     119.0  
C6R  OS   OS      70.0     119.0  
C    OS   C5R     70.0     119.0 
C    OS   C6R     70.0     119.0
C    OS   C6RE    70.0     119.0 
C    OS   CH1E    46.5     120.5 
C    OS   CH2E    46.5     120.5 
C    OS   CH3E    46.5     120.5 
C    OS   CUY1    70.0     119.0  
C    OS   CT      70.0     119.0 
H    OT   C       50.0     110.0  
H    OT   N       50.0     112.50 
H    OT   NP      50.0     112.5  
H    OT   C5R     50.0     109.47 
H    OT   C6R     50.0     109.47 
H    OT   CH1E    49.0     109.47
H    OT   CH2E    49.0     109.47
H    OT   CH3E    49.0     109.47
H    OT   CT      55.0     110.00 
H    OT   CUA1    40.0     109.47 
H    OT   SO3     55.0     110.0  
H    OT   SO4     55.0     110.0  
H    OT   PT      58.0     111.5  
H    OT   PO3     58.0     111.5  
H    OT   PO4     58.0     111.5  
H    OS   PO4     58.0     111.5
HT   OT   HT      55.0     104.5 
HT   OW   HT      55.0     104.5 
C5R  S5R  C5R     90.0      98.0
C5R  S5R  CR56    90.0     108.0  
CR56 S5R  CR56    90.0     108.0  
C5R  S5R  CR55    90.0     108.0
C5R  SE   C5R     75.0      98.0 
C5R  SE   C6R     75.0      98.0 
CT   SE   C5R     75.0      98.0 
CT   SE   CT      75.0      98.0  
H    SE   CT      50.0     109.47 
C    SE   CT      75.0      98.0  
C    SE   C6R     75.0      98.0  
C6R  SE   C6R     75.0      98.0 
CT   SE   C6R     75.0      98.0 
H    SE   C6R     50.0     109.47 
CH1E SE   C5R     75.0      98.0 
CH1E SE   C6R     75.0      98.0 
CH1E SE   CH1E    75.0      98.0 
CH1E SE   CH2E    75.0      98.0 
CH1E SE   CH3E    75.0      98.0 
CH1E SE   CT      75.0      98.0 
CH2E SE   C5R     75.0      98.0 
CH2E SE   C6R     75.0      98.0 
CH2E SE   CH2E    75.0      98.0 
CH2E SE   CH3E    75.0      98.0 
CH2E SE   CT      75.0      98.0 
CH3E SE   C5R     75.0      98.0 
CH3E SE   C6R     75.0      98.0 
CH3E SE   CH3E    75.0      98.0 
CH3E SE   CT      75.0      98.0 
CUA1 SE   CUA2    75.0      98.0  
CUA1 SE   C6R     75.0      98.0  
CUA2 SE   CT      75.0      98.0  
CUA1 SE   CT      75.0      98.0  
N    SE   N       75.0     100.0   
CT   SO1  CT      30.0      96.0
C5R  SO1  C5R     30.0      96.0 
C5R  SO1  C6R     30.0      96.0 
CT   SO1  C5R     30.0      96.0 
C6R  SO1  C6R     30.0      96.0 
CT   SO1  C6R     30.0      96.0 
CH1E SO1  C5R     30.0      96.0 
CH1E SO1  C6R     30.0      96.0 
CH1E SO1  CH1E    30.0      96.0 
CH1E SO1  CH2E    30.0      96.0 
CH1E SO1  CH3E    30.0      96.0 
CH1E SO1  CT      30.0      96.0 
CH2E SO1  C5R     30.0      96.0 
CH2E SO1  C6R     30.0      96.0 
CH2E SO1  CH2E    30.0      96.0 
CH2E SO1  CH3E    30.0      96.0 
CH2E SO1  CT      30.0      96.0 
CH3E SO1  C5R     30.0      96.0 
CH3E SO1  C6R     30.0      96.0 
CH3E SO1  CH3E    30.0      96.0 
CH3E SO1  CT      30.0      96.0 
CT   SO1  O       66.0     107.0
C5R  SO1  O       66.0     107.0 
C6R  SO1  O       66.0     107.0 
CH1E SO1  O       66.0     107.0 
CH2E SO1  O       66.0     107.0 
CH3E SO1  O       66.0     107.0 
CT   SO2  CT      21.0     103.0
C5R  SO2  C5R     21.0     103.0 
C5R  SO2  C6R     21.0     103.0 
CT   SO2  C5R     21.0     103.0 
C6R  SO2  C6R     21.0     103.0 
CT   SO2  C6R     21.0     103.0 
CH1E SO2  C5R     21.0     103.0 
CH1E SO2  C6R     21.0     103.0 
CH1E SO2  CH1E    21.0     103.0 
CH1E SO2  CH2E    21.0     103.0 
CH1E SO2  CH3E    21.0     103.0 
CH1E SO2  CT      21.0     103.0 
CH2E SO2  C5R     21.0     103.0 
CH2E SO2  C6R     21.0     103.0 
CH2E SO2  CH2E    21.0     103.0 
CH2E SO2  CH3E    21.0     103.0 
CH2E SO2  CT      21.0     103.0 
CH3E SO2  C5R     21.0     103.0 
CH3E SO2  C6R     21.0     103.0 
CH3E SO2  CH3E    21.0     103.0 
CH3E SO2  CT      21.0     103.0 
CT   SO2  O       69.0     110.5  
CT   SO3  O       69.0     109.0  
CT   SO3  OT      55.0     109.0  
CT   SO3  OC      55.0     109.0  
C5R  SO2  O       69.0     109.0 
C5R  SO3  O       69.0     109.0  
C5R  SO3  OT      55.0     109.0  
C6R  SO2  O       69.0     109.0 
C6R  SO3  O       69.0     109.0  
C6R  SO3  OT      55.0     109.0  
C6R  SO3  OC      55.0     109.0  
C6R  SO2  NP      70.0     103.00 
C6R  SO2  NT      70.0     107.0  
CT   SO2  NT      75.0     107.0  
O    SO2  NT      78.0     104.5  
O    SO3  NT      78.0     107.5  
OT   SO3  NT      55.0     109.0  
CUA1 SO2  CT      70.0     109.0  
CUA1 SO2  O       69.0     109.0  
CUA1 SO3  O       69.0     109.0  
CUA1 SO3  OT      55.0     109.0  
CUA2 SO2  O       69.0     109.0  
CUA2 SO3  O       69.0     109.0  
CUA2 SO3  OT      55.0     109.0  
CH1E SO2  O       69.0     109.0 
CH1E SO3  O       69.0     109.0  
CH2E SO2  O       69.0     109.0 
CH2E SO3  O       69.0     109.0  
CH3E SO2  O       69.0     109.0 
CH3E SO3  O       69.0     109.0  
O    SO2  O      118.0     118.0
O    SO3  O      118.0     118.0  
O    SO4  O      118.0     118.00 
O    SO3  OT      75.0     109.0  
O    SO3  OC      75.0     109.0  
OC   SO3  OC      75.0     109.0  
O    SO4  OT      75.0     109.00 
O    SO4  OC      75.0     108.0  
OC   SO4  OC      75.0     108.0  
O    SO4  OE      75.0     109.0  
OT   SO4  OE      55.0     109.0  
NP   SO2  O       75.0     107.50 
NP   SO3  O       75.0     107.5  
NP   SO3  OT      55.0     109.0  
NT   SO2  NP      75.0     108.50 
NT   SO2  NT      70.0     108.5  
CT   OS   PO4     85.0     118.0  
C5R  OS   PO4     85.0     118.00 
C6R  OS   PO3     85.0     118.0  
C6R  OS   PO4     85.0     118.00 
CH1E OS   PO4     85.0     118.00 
CH2E OS   PO4     85.0     118.00 
CH3E OS   PO4     85.0     118.00 
CT   NO2  O       58.0     117.0
C5R  NO2  O       58.0     117.0 
C6R  NO2  O       58.0     117.0 
CH1E NO2  O       58.0     117.0 
CH2E NO2  O       58.0     117.0 
CH3E NO2  O       58.0     117.0 
O    NO2  O      160.0     126.0  
OE   NO2  O       58.0     116.5  
NP   NO2  O      180.0     117.0  
CH1E ST   CH1E    50.0      99.5 
CH1E ST   CH2E    50.0      99.5 
CH1E ST   CH3E    50.0      99.5 
CH1E ST   CT      50.0      99.5 
CH1E ST   ST      50.0     104.2 
CH2E ST   CH2E    50.0      99.5 
CH2E ST   CH3E    50.0      99.5 
CH2E ST   CT      50.0      99.5 
CH2E ST   ST      50.0     104.2 
C6R  ST   ST      50.0     104.2  
CT   ST   CT      50.0      99.5 
CT   ST   ST      73.0     104.2  
H    ST   CT      50.0     109.47
OC   ST   OC      85.0     109.47 
ST   ST   PT      50.0      99.5  
PT   ST   PT      50.0      98.0  
C    PT   CT      29.0     120.0  
CT   PT   CT      30.0     110.0  
CT   PT   OT      55.0     109.47 
CT   PT   H       40.0     110.0  
CT   PT   XCL     50.0     113.0  
CT   PT   XF      65.0     113.0  
CT   PT   XBR     35.0     113.0  
CT   PT   XI      35.0     113.0  
CT   PT   SE      50.0     113.0  
XCL  PT   XCL     50.0     113.0  
XF   PT   XF      50.0     113.0  
XBR  PT   XBR     50.0     113.0  
XI   PT   XI      50.0     113.0  
H    PT   H       55.0     110.0        
O    PT   O      135.0     110.0  
OT   PT   O       75.0     110.0  
OC   PT   OC      55.0     109.47 
NT   PT   O       55.0     109.47 
NP   PT   O       55.0     109.47 
NP   PT   OC      55.0     109.47 
NT   PT   CT      55.0     109.47 
NP   PT   SE      55.0     109.47 
OC   PT   SE      55.0     109.47 
ST   PT   ST      55.0     109.47 
PT   PT   ST      55.0     109.47 
PT   PT   PT      55.0     109.47 
CT   PT   O       55.0     109.47 
C6R  PT   O       75.0     109.47 
CH1E PT   OC      55.0     109.47 
CH2E PT   OC      55.0     109.47 
CH1E PT   NP      55.0     109.47 
CH2E PT   NP      55.0     109.47 
CH3E PT   NP      55.0     109.47 
O    PO4  OT     135.0     113.0 
O    PO4  OC     135.0     113.0  
O    PO4  OS     135.0     113.0  
OC   PO4  OT      95.0     117.0 
OC   PO4  OC     144.0     109.47 
OT   PO4  OT      78.0     109.47
OS   PO4  OC      78.0     105.0 
OS   PO4  OS      78.1     109.47 
OT   PO4  OS      78.1     109.47 
C6R  PO3  O      135.0     113.0  
C6R  PO3  OS      75.0     109.47 
C6R  PO3  OT      75.0     109.47 
OS   PO3  OS      50.0     102.6  
OS   PO3  OT      50.0     102.6  
OS   PO3  O      135.0     113.0  
OT   PO3  O      135.0     113.0  
OS   PO3  SK      50.0     102.6  
O    PO3  SK      50.0     102.6  
PO4  OS   PO3     50.0     111.5   
PO3  OS   CT      50.0     111.5  
OS   MAL  OS     155.0     109.47 
OS   MAL  OT     155.0     109.47 
OT   MAL  OT     155.0     109.47 
H    OT   MAL     46.0     110.0  
MAL  OS   MAL     62.0     138.0  
MAL  OS   MSI     58.0     141.5  
OS   MSI  OS     134.0     109.47 
OS   MSI  OT     134.0     109.47 
OT   MSI  OT     134.0     109.47 
OE   MSI  OE      67.0     109.47 
OE   MSI  OT     134.0     109.47 
OS   MSI  HA      50.0     109.90 
OS   MSI  CT      85.0     109.47 
OE   MSI  CT      85.0     109.47 
HA   MSI  HA      30.0     108.60 
CT   MSI  CT      50.0     109.47 
CT   MSI  HA      30.0     111.20 
CT   MSI  C6R     50.0     109.47 
MSI  OS   MSI     62.0     144.3  
CT   OS   MSI     58.0     122.0  
H    OS   MSI     46.0     110.0  
H    OT   MSI     46.0     110.0  
HA   CT   MSI     50.0     109.47     
MSI  CT   MSI     50.0     115.5  
MSI  MSI  MSI     50.0     109.47 
MSI  MSI  CT      50.0     109.47 
MSI  MSI  C6R     50.0     109.47 
MSI  MSI  OS      50.0     106.0  
MSI  MSI  HA      30.0     109.47 
MSI  CUA1 CUA2    50.0     120.0  
MSI  C    O       50.0     120.0  
MSI  CUA2 CUA1    50.0     120.0  
MCU  NP   C       80.0     120.0  
MCU  NT   NP      72.0     130.0  
MCU  NT   H       35.0     109.5  
MCU  NT   HC      35.0     107.0  
MCU  NT   CT      72.0     130.0  
MCU  NP   N       80.0     120.0  
MCU  NT   NT      72.0     130.0  
MCU  OE   CT     100.0     128.6  
MCU  O    C      100.0     130.0  
MCU  NT   C6R     72.0     130.0  
MCU  OE   C6R    100.0     128.6  
NP   MCU  NP      85.0      88.4  
NP   MCU  NT      85.0      88.4  
OE   MCU  NT     125.0      88.4  
OE   MCU  NP     125.0      88.4  
OE   MCU  OE     125.0      88.4  
OE   MCU  XCL     55.0      90.0  
O    MCU  NP     125.0      88.4  
O    MCU  OE     125.0      88.4  
O    MCU  XCL     55.0      90.0  
NT   MCU  XCL     30.0      90.0  

PHI  ! dihedral terms
NP   CT   C    NP       0.50 2  180.0   
X    C    C    X        3.0  2  180.00 
X    C    C5R  X        2.9  2  180.0 
X    C    C6R  X        2.9  2  180.0  
X    C    C6RP X        2.9  2  180.0  
X    C    CH1E X        1.20 2  180.0  
X    C    CH2E X        1.20 2  180.0  
X    C    CT   X        2.20 2  180.0  
X    C    CUA1 X        3.1  2  180.0 
X    C    CUA2 X        3.1  2  180.0 
X    C    CUY1 X        3.0  2  180.0  
X    C    N5R  X        8.2  2  180.0 
X    C    N6R  X        8.2  2  180.0 
X    C    NC   X        8.2  2  180.0 
X    C    NP   X        9.5  2  180.0  
X    C    N    X        8.2  2  180.0 
X    C    NX   X        9.0  2  180.0  
X    C    NT   X        1.0  3    0.0  
X    C    OT   X        1.0  2  180.0 
X    C    OS   X        4.0  2  180.0 
X    C    OE   X        4.0  2  180.0  
X    C    SE   X        4.0  2  180.0  
X    C5R  C5R  X       10.0  2  180.0 
X    C5R  C5RE X       10.0  2  180.0 
X    C5R  CR55 X       10.0  2  180.0 
X    C5R  CR56 X       10.0  2  180.0 
X    C5R  N5R  X        8.2  2  180.0 
X    C5R  NO2  X        0.2  3    0.0
X    C5R  NP   X        8.2  2  180.0 
X    C5R  OE   X        3.0  2  180.0 
X    C5R  OS   X        4.0  2  180.0 
X    C5R  OT   X        1.8  2  180.0 
X    C5R  SE   X        0.8  3    0.0
X    C5R  SO1  X        2.0  3    0.0
X    C5R  SO2  X        3.6  3    0.0
X    C6R  C6R  X       10.0  2  180.0 
X    C6R  C6RE X       10.0  2  180.0 
X    C6R  CR56 X       10.0  2  180.0 
X    C6R  CR66 X       10.0  2  180.0 
X    C6R  N5R  X        8.2  2  180.0
X    C6R  N6R  X        8.2  2  180.0 
X    C6R  NC   X        8.2  2  180.0 
X    C6R  NO2  X        4.5  2  180.0  
X    C6R  NP   X        1.8  2  180.0                                       
X    C6R  N    X        5.5  2  180.0  
X    C6R  OT   X        1.0  2  180.0  
X    C6R  OE   X        3.0  2  180.0  
X    C6R  OS   X        3.0  2  180.0  
X    C6R  PO3  X        3.0  3    0.0  
X    C6R  SE   X        0.8  3    0.0
X    C6R  ST   X        0.8  3    0.0  
X    C6R  SO1  X        2.0  3    0.0
X    C6R  SO2  X        3.6  3    0.0
X    C6R  SO3  X        3.6  3    0.0  
X    C6R  MSI  X        1.0  2    0.0  
X    CH1E C5R  X        2.0  3    0.0
X    CH1E C6R  X        2.0  3    0.0
X    CH1E CH1E X        0.96 3    0.00
X    CH1E CH2E X        1.6  3    0.0 
X    CH1E CT   X        0.73 3    0.00
X    CH1E CUA1 X        1.0  3    0.0
X    CH1E CUA2 X        1.0  3    0.0
X    CH1E N5R  X        0.3  3    0.0 
X    CH1E N6R  X        0.3  3    0.0 
X    CH1E NO2  X        0.2  3    0.0
X    CH1E NP   X        0.01 3    0.0 
X    CH1E NT   X        0.6  3    0.0 
X    CH1E NX   X        0.3  3    0.0
X    CH1E OE   X        1.5  3    0.00
X    CH1E OS   X        1.0  3    0.0 
X    CH1E OT   X        0.5  3    0.0 
X    CH1E SE   X        0.8  3    0.0
X    CH1E SO1  X        2.0  3    0.0
X    CH1E SO2  X        3.6  3    0.0
X    CH1E ST   X        1.2  3    0.0
X    CH1E PT   X        1.0  3    0.0  
X    CH2E C5R  X        2.0  3    0.0
X    CH2E C6R  X        2.0  3    0.0
X    CH2E CH2E X        0.9  3    0.00
X    CH2E CT   X        0.9  3    0.00
X    CH2E CUA1 X        0.7  3    0.0 
X    CH2E CUA2 X        0.7  3    0.0 
X    CH2E NO2  X        0.2  3    0.0
X    CH2E NP   X        0.01 3    0.0 
X    CH2E NT   X        0.6  3    0.0 
X    CH2E NX   X        0.3  3    0.0 
X    CH2E OE   X        1.5  3    0.00
X    CH2E OS   X        1.0  3    0.0 
X    CH2E OT   X        0.5  3    0.0 
X    CH2E SE   X        0.8  3    0.0
X    CH2E SO1  X        2.0  3    0.0
X    CH2E SO2  X        3.6  3    0.0
X    CH2E ST   X        1.2  3    0.0 
X    CR55 CR55 X       10.0  2  180.0 
X    CR56 CR56 X       10.0  2  180.0 
X    CR66 CR66 X       10.0  2  180.0 
X    C6RP C6RP X        3.5  2  180.0 
X    C6R  C6RP X       10.0  2  180.0  
X    N6R  C6RP X       10.0  2  180.0  
X    N6R  CR66 X       10.0  2  180.0  
X    CT   C5R  X        2.0  3    0.0
X    CT   C6R  X        2.0  3    0.0
X    CT   CT   X        2.1  3    0.00 
X    CT   CUA1 X        1.8  3  180.0  
X    CT   CUA2 X        1.8  3  180.0  
X    CT   CUY2 X        0.2  3  180.0  
X    CT   NC   X        0.3  3    0.0
X    CT   N5R  X        0.3  3    0.0
X    CT   N6R  X        0.3  3    0.0 
X    CT   NO2  X        1.2  3    0.0
X    CT   NP   X        0.30 3    0.00
X    CT   N    X        0.2  3    0.0  
X    CT   NT   X        1.5  3    0.0  
X    CT   NX   X        0.3  3    0.0 
X    CT   OE   X        1.30 3    0.00 
X    CT   OS   X        0.8  3    0.0 
X    CT   OT   X        0.5  3    0.0 
X    CT   PT   X        1.0  3    0.0  
X    CT   SE   X        0.8  3    0.0
X    CT   SO1  X        2.0  3    0.0
X    CT   SO2  X        3.6  3    0.0
X    CT   SO3  X        3.6  3    0.0  
X    CT   ST   X        0.5  3    0.0  
X    CT   MSI  X        2.5  3    0.0  
X    CUY1 OS   X        1.5  3    0.0  
X    N    OT   X        0.5  3    0.00 
X    N    OE   X        0.5  3    0.0  
X    N    N    X        7.0  2  180.0  
X    N    NP   X        5.0  2  180.0  
X    N    SE   X        2.0  3    0.0  
X    NP   NT   X        0.5  3    0.0  
X    NP   NP   X        5.0  2  180.0  
X    NT   NT   X        1.4  3    0.0  
X    NP   OS   X        0.5  3    0.00 
X    NP   OT   X        0.5  3    0.0  
X    NP   PT   X        3.0  2  180.0  
X    NP   SO2  X        5.0  3    0.0  
X    NP   SO3  X        5.0  3    0.0  
X    NP   NO2  X       10.5  2  180.0  
X    NT   SO2  X        3.6  3    0.0  
X    OE   NO2  X        0.5  3    0.00 
X    OE   NT   X        0.5  3    0.00 
X    OS   OS   X        0.5  3    0.00 
X    OS   PO3  X        0.2  3    0.0  
X    OT   PO3  X        0.2  3    0.0  
X    MSI  OS   X        0.8  3    0.0  
X    MSI  MSI  X        0.9  3    0.0  
X    MSI  OT   X        0.8  3    0.0  
X    MSI  OE   X        0.8  3    0.0  
X    MAL  OS   X        0.8  3    0.0  
X    MAL  OT   X        0.8  3    0.0  
X    MAL  MAL  X        0.6  3    0.0  
X    CUA1 C5R  X        3.1  2  180.0 
X    CUA1 C6R  X        3.1  2  180.0 
X    CUA1 CUA1 X        6.2  2  180.0  
X    CUA1 NP   X        1.0  2  180.0 
X    CUA1 NX   X        1.0  2  180.0  
X    CUA1 N5R  X        1.0  2  180.0  
X    CUA1 NT   X        1.0  3    0.0 
X    CUA1 OT   X        3.0  2  180.0  
X    CUA1 OE   X        3.0  2    0.0  
X    CUA1 SE   X        3.0  3    0.0  
X    CUA2 SE   X        3.0  3    0.0  
X    CUA1 SO2  X        3.0  3    0.0  
X    CUA2 SO2  X        3.0  3    0.0  
X    CUA2 C5R  X        3.1  2  180.0 
X    CUA2 C6R  X        3.1  2  180.0 
X    CUA2 CUA2 X        6.2  2  180.00 
X    CUA1 CUA2 X        1.4  2  180.0 
X    CUY1 CUA1 X        1.0  2  180.0  
X    CUA2 CUY2 X        1.0  2  180.0  
X    CUA1 CUY2 X        1.0  2  180.0  
X    CUY1 CT   X        1.0  3    0.0  
X    CUY2 C6R  X        1.0  2    0.0  
X    CUA2 NP   X        1.0  2  180.0 
X    CUA2 NT   X        1.0  3    0.0 
X    PT   NX   X        3.0  2  180.0  
X    PT   NT   X        1.0  3    0.0  
X    PT   ST   X        1.0  3    0.0  
X    PT   OT   X        0.2  3    0.0  
X    PO4  OT   X        0.2  3    0.0
X    PO4  OS   X        0.2  3    0.0
X    SO3  OT   X        0.2  3    0.0  
X    SO4  OT   X        0.2  3    0.0  
X    SO4  OE   X        0.2  3    0.0  
X    ST   ST   X        4.5  2    0.0  
X    MCU  OE   X       10.0  2    0.0  
X    MCU  O    X       10.0  2    0.0  
X    MCU  NT   X       10.0  2    0.0  

IMPHI   ! improper dihedral terms
NP   H    H    C       45.0  0    0.0
NC   HC   HC   C       90.0  0    0.0
NP   NC   NC   C      100.0  0    0.0
C    OC   OC   CH1E   100.0  0    0.0 
C    OC   OC   CH2E   100.0  0    0.0 
C    OC   OC   CH3E   100.0  0    0.0 
C    OC   OC   CT     100.0  0    0.0 
C    X    X    C6R    100.0  0    0.0
C    X    X    C6RE   100.0  0    0.0
C    X    X    C6RP   100.0  0    0.0  
C    X    X    NC      90.0  0    0.0
C    X    X    N6R     90.0  0    0.0
C    X    X    NT      90.0  0    0.00 
C    X    X    NP      60.0  0    0.00 
C    X    X    N       45.0  0    0.00 
C    X    X    O      120.0  0    0.00 
C    X    X    OC     100.0  0    0.0 
C    X    X    OK     100.0  0    0.0  
C    X    X    OS      40.0  0    0.00          
C    X    X    CH1E    40.0  0    0.00
C    X    X    CH2E    40.0  0    0.00
C    X    X    CT      60.0  0    0.00 
C    X    X    C      100.0  0    0.00 
C    X    X    CUA1   100.0  0    0.00 
C    X    X    XBR     45.0  0    0.00 
C    X    X    HA      30.0  0    0.00 
C5R  X    X    C       90.0  0    0.0  
C5R  X    X    C5R     90.0  0    0.0 
C5R  X    X    C5RE    90.0  0    0.0 
C5R  X    X    CR55    90.0  0    0.0 
C5R  X    X    CR56    90.0  0    0.0 
C5R  X    X    N5R     90.0  0    0.0 
C5R  X    X    OE     150.0  0    0.0 
C5R  X    X    OC     150.0  0    0.0  
C5R  X    X    OS      90.0  0    0.0 
C5R  X    X    OT     150.0  0    0.0 
C5R  X    X    CT     130.0  0    0.00 
C5R  X    X    XCL     90.0  0    0.0 
C5R  X    X    XF      90.0  0    0.0 
C5R  X    X    XBR     90.0  0    0.0  
C5R  X    X    XI      90.0  0    0.0  
C5RE X    X    C5RE    90.0  0    0.0 
C5RE X    X    CR55    90.0  0    0.0 
C5RE X    X    CR56    90.0  0    0.0 
C5RE X    X    N5R     90.0  0    0.0 
C6R  X    X    C6R     40.0  0    0.0 
C6R  X    X    CUA1    90.0  0    0.0
C6R  X    X    CUA2    90.0  0    0.0
C6R  X    X    CUY2    90.0  0    0.0  
C6R  X    X    C6RE    90.0  0    0.0 
C6R  X    X    CR56    90.0  0    0.0 
C6R  X    X    C6RP   140.0  0    0.00 
C6R  X    X    N6R     90.0  0    0.0 
C6R  X    X    OE     150.0  0    0.0 
C6R  X    X    O       90.0  0    0.0  
C6R  X    X    OK      30.0  0    0.0 
C6R  X    X    OS      90.0  0    0.0
C6R  X    X    NT      90.0  0    0.0
C6R  X    X    NP      90.0  0    0.0 
C6R  X    X    N       90.0  0    0.0  
C6R  X    X    NT     110.0  0    0.0  
C6R  X    X    NO2     90.0  0    0.0  
C6R  X    X    OT     150.0  0    0.0 
C6R  X    X    CT     130.0  0    0.00 
C6R  X    X    XCL     90.0  0    0.0 
C6R  X    X    XF      90.0  0    0.0 
C6R  X    X    XI      90.0  0    0.0  
C6R  X    X    XBR     90.0  0    0.0  
C6R  X    X    SO1     90.0  0    0.0  
C6R  X    X    SO2     90.0  0    0.00 
C6R  X    X    SO3     90.0  0    0.0  
C6R  X    X    SE      90.0  0    0.00 
C6R  X    X    ST      90.0  0    0.0  
C6R  X    X    PT      90.0  0    0.00 
C6R  X    X    PO3     90.0  0    0.0  
C6R  X    X    MSI     90.0  0    0.0  
C6RE X    X    C6RE    90.0  0    0.0 
C6RE X    X    CR56    90.0  0    0.0 
C6RE X    X    CR66    90.0  0    0.0 
C6RP X    X    CR66    90.0  0    0.0  
C6RP X    X    N6R     90.0  0    0.0  
CR66 X    X    CR66    90.0  0    0.0
CR66 X    X    C6R    150.0  0    0.0  
CR66 X    X    N6R    150.0  0    0.0  
CR56 X    X    CR56    90.0  0    0.0  
CR55 X    X    CR55    90.0  0    0.0
C6RE X    X    N6R     90.0  0    0.0 
CH1E X    X    C5R     90.0  0    0.0 
CH1E X    X    C6R     90.0  0    0.0 
CH1E X    X    CH1E    55.0  0   35.26439 
CH1E X    X    CH2E    55.0  0   35.26439 
CH1E X    X    CH3E    55.0  0   35.26439 
CH1E X    X    CT      55.0  0   35.26439 
CH1E X    X    NX      45.0  0    0.0 
CH1E X    X    N5R     90.0  0    0.0 
CH1E X    X    N6R     90.0  0    0.0 
CH1E X    X    NP      55.5  0    0.0  
CH1E X    X    OT      55.0  0   35.26439
CH1E X    X    OS      31.5  0   35.26439 
CH1E X    X    XCL     30.0  0   35.26439 
CH1E X    X    XF      30.0  0   35.26439 
CH2E X    X    C5R     90.0  0    0.0 
CH2E X    X    C6R     90.0  0    0.0 
CH2E X    X    CH2E    55.0  0   35.26439 
CH2E X    X    CH3E    55.0  0   35.26439 
CH2E X    X    CT      55.0  0   35.26439 
CH2E X    X    NX      45.0  0    0.0 
CH2E X    X    N5R     90.0  0    0.0 
CH2E X    X    N6R     90.0  0    0.0 
CH2E X    X    NP      55.5  0    0.00  
CH2E X    X    OT      55.0  0   35.26439 
CH2E X    X    XCL     30.0  0   35.26439 
CH2E X    X    XF      30.0  0   35.26439 
CH3E X    X    C5R     90.0  0    0.0 
CH3E X    X    C6R     90.0  0    0.0 
CH3E X    X    CH3E    55.0  0   35.26439 
CH3E X    X    CT      55.0  0   35.26439 
CT   X    X    MSI     55.0  0   35.26439 
PT   X    X    CT      55.0  0   35.26439 
HT   X    X    MSI     55.0  0   35.26439 
CH3E X    X    N5R     90.0  0    0.0 
CH3E X    X    N6R     90.0  0    0.0 
CH3E X    X    NP      55.5  0    0.0  
CR55 X    X    N5R     90.0  0    0.0 
CR56 X    X    N5R     90.0  0    0.0 
CR56 X    X    S5R     90.0  0    0.0  
CR56 X    X    N6R     90.0  0    0.0 
C6RP X    X    C6RP    90.0  0    0.0
!T   X    X    C5R     90.0  0    0.0 
CT   X    X    NX      45.0  0    0.0 
CT   X    X    N5R     90.0  0    0.0 
CT   X    X    N6R     90.0  0    0.0 
CT   X    X    NP      45.0  0    0.0  
CT   X    X    N       45.0  0    0.0  
CUA1 X    X    CUA1    35.0  0    0.0  
CUA1 X    X    CUA2    45.0  0    0.0  
CUA2 X    X    CUA2    35.0  0    0.0 
CUA2 X    X    CUA1    45.0  0    0.0  
CUA1 X    X    NP      45.0  0    0.00 
CUA1 X    X    OT      45.0  0    0.0  
CUA1 X    X    SO2     45.0  0    0.0  
CUA1 X    X    CT      45.0  0    0.0  
CUA2 X    X    OE      45.0  0    0.0  
CUA1 X    X    XF      90.0  0    0.0  
CUA1 X    X    XCL     90.0  0    0.0  
CUA1 X    X    XBR     90.0  0    0.0  
CUA1 X    X    XI      90.0  0    0.0  
H    X    X    N5R     35.0  0    0.0 
H    X    X    N6R     35.0  0    0.0 
HA   X    X    C5R     75.0  0    0.0 
HA   X    X    C6R     75.0  0    0.0 
HA   X    X    CUA1    65.0  0    0.0 
HA   X    X    CUA2    65.0  0    0.0 
HC   X    X    NC      45.0  0    0.0 
N5R  X    X    N5R     90.0  0    0.0 
N5R  X    X    CUA1    90.0  0    0.0  
N5R  X    X    C       90.0  0    0.0  
N6R  X    X    N6R     90.0  0    0.0 
NO2  X    X    NO2     35.0  0    0.0  
NO2  X    X    CT      45.0  0    0.0  
NP   X    X    SO2     45.0  0    0.0  
NP   X    X    SO3     45.0  0    0.0  
NP   X    X    NO2     67.0  0    0.0  
NP   X    X    NP      65.0  0    0.0  
NP   X    X    OT      45.0  0    0.0  
NP   X    X    PT      45.0  0    0.0  
NP   X    X    H       28.0  0    0.0  
NP   X    X    NT      45.0  0    0.0  
NP   X    X    N       45.0  0    0.0  
N    X    X    N       45.0  0    0.0  
NX   X    X    CUA1    45.0  0    0.0  
SO1  X    X    O       45.0  0    0.0  
MCU  NT   O    NT      55.0  0    0.0  
MCU  O    NT   O       55.0  0    0.0  

NONBONDEDNONBONDED  NBXMOD 5  ATOM RDIEL SWITCH VATOM VDISTANCE VSWITCH -
     CUTNB 99.0 CTOFNB 98.0 CTONNB 97.0 EPS 1.0  E14FAC 0.5  WMIN 1.5
!
!                  Emin         Rmin    (these columns used 
!               (kcal/mol)       (A)     for 1-4 interactions)
!
H        0.044   -0.0498       0.800  
HC       0.044   -0.0498       0.600
HA      0.100   -0.0450       1.4680  
HT       0.044   -0.0498       0.800
C        1.65    -0.1410       1.870  
C5R      1.65    -0.0903       1.800    
C6R      1.65    -0.0903       1.800   
CR55     1.65    -0.0903       1.800
C6RP     1.65    -0.0903       1.800
C5RP     1.65    -0.0903       1.800
CR56     1.65    -0.0903       1.800
CR66     1.65    -0.0903       1.800    
CH1E     1.35    -0.0486       2.365    1.35  -0.1   1.9
CH2E     1.77    -0.1142       2.235    1.77  -0.1   1.9
CH3E     2.17    -0.1811       2.165    2.17  -0.1   1.9
C5RE     1.35    -0.0903       2.100    1.35  -0.1   1.9
C6RE     1.35    -0.0903       2.100    1.35  -0.1   1.9
CUA1     1.65    -0.0903       1.800
CUA2     1.65    -0.0903       1.800
CUY1     1.65    -0.0903       1.800  
CUY2     1.65    -0.0903       1.800  
CM       1.65    -0.0262       2.490 
CT       1.65    -0.0380       2.060  
XCL      1.91    -0.2400       2.030
XF       0.32    -0.2000       1.650   
XBR      2.880   -0.8000       1.950
XI       4.690   -0.8000       2.150                                    
N*       1.10    -0.0900       1.8300   1.10  -0.10  1.63 
O5R      0.84    -0.1591       1.6
OA       0.84    -0.1591       1.600
OE       0.84    -0.1591       1.600
OK       0.84    -0.1591       1.600
OM       0.84    -0.1591       1.540  
OS       0.84    -0.1591       1.600
O        0.84    -0.2000       1.560    0.84  -0.20  1.36 
OT       0.84    -0.20000      1.540  
OC       2.14    -0.1591       1.540  
OH2      0.00    -0.0758       1.739
OW       0.84    -0.1591       1.600
P*       3.0     14.00         1.9  
LP       0.00    -0.04598      0.2245
M*       0.01    -0.0010       0.6500
S*       0.34    -0.0430       1.890
MCA      0.00    -0.6380       1.565  
MCU      0.00    -0.0600       1.270  
MSI      0.36    -0.527        2.70  
!MSI      0.10     0.3100       2.300  
MAL      0.29     0.2500       2.660  
!

NBFIX
!             Emin      Rmin
!          (kcal/mol)   (A)
HA   H       -0.050     2.95 
OW   OW      -0.152073  3.5365 
HT   HT      -0.04598   0.4490
HT   OW      -0.08363   1.9927

HBOND  AEXP 4 REXP 6 HAEX 4 AAEX 2   NOACCEPTORS  HBNOEXCLUSIONS  ALL  -
   CUTHB 0.5 CTOFHB 5.0 CTONHB 4.0  CUTHA 90.0  CTOFHA 90.0  CTONHA 90.0
!
N*   N*      -3.00 3.00
N*   O*      -3.50 2.90
OT   N*      -4.00 2.85
O*   O*      -4.25 2.75
!
END


A.Widmer, NIBR/CPC/CSG-SB