cyt-gua-cyt.psf

PSF EXT CMAP CHEQ DRUDE XPLOR

         3 !NTITLE
* GENERATE PSF WITH OPTIMIZED                                                   
* DRUDE PROTEIN FORCE FIELD                                                     
*  DATE:    12/18/20     18:53:46      CREATED BY USER: qiuzy                   

       176 !NATOM
         1 DNA      1        CYT      H5T      HDP1A    0.360000       1.00800           0   0.00000       0.00000    
         2 DNA      1        CYT      O5'      OD31A     1.75950       15.5990           0  -1.02800       1.30000    
         3 DNA      1        CYT      DO5'     DRUD     -1.75950      0.400000           0   0.00000       0.00000    
         4 DNA      1        CYT      C5'      CD32A     1.67530       11.6110           0  -1.00000       1.30000    
         5 DNA      1        CYT      DC5'     DRUD     -1.73530      0.400000           0   0.00000       0.00000    
         6 DNA      1        CYT      H5'      HDA2A    0.800000E-01   1.00800           0   0.00000       0.00000    
         7 DNA      1        CYT      H5''     HDA2A    0.800000E-01   1.00800           0   0.00000       0.00000    
         8 DNA      1        CYT      LP5A     LPD     -0.230000       0.00000          -1   0.00000       0.00000    
         9 DNA      1        CYT      LP5B     LPD     -0.230000       0.00000          -1   0.00000       0.00000    
        10 DNA      1        CYT      N1       ND2R6C    1.81230       13.6070           0  -1.11000      0.822000    
        11 DNA      1        CYT      DN1      DRUD     -1.82830      0.400000           0   0.00000       0.00000    
        12 DNA      1        CYT      C6       CD2R6H    2.15790       11.6110           0  -1.75200       2.00400    
        13 DNA      1        CYT      DC6      DRUD     -2.29690      0.400000           0   0.00000       0.00000    
        14 DNA      1        CYT      H6       HDR6B    0.251000       1.00800           0   0.00000       0.00000    
        15 DNA      1        CYT      C2       CD2O4A    2.55030       11.6110           0  -1.58000       2.06400    
        16 DNA      1        CYT      DC2      DRUD     -2.18130      0.400000           0   0.00000       0.00000    
        17 DNA      1        CYT      O2       OD2C1B    1.42990       15.5994           0 -0.679000      0.675000    
        18 DNA      1        CYT      DO2      DRUD     -1.42990      0.400000           0   0.00000       0.00000    
        19 DNA      1        CYT      LP2A     LPDNA1  -0.180000       0.00000          -1   0.00000       0.00000    
        20 DNA      1        CYT      LP2B     LPDNA1  -0.266000       0.00000          -1   0.00000       0.00000    
        21 DNA      1        CYT      N3       ND2R6B    1.23810       13.6070           0 -0.509000      0.737000    
        22 DNA      1        CYT      DN3      DRUD     -1.23810      0.400000           0   0.00000       0.00000    
        23 DNA      1        CYT      LP3      LPDNA1  -0.491000       0.00000          -1   0.00000       0.00000    
        24 DNA      1        CYT      C4       CD2R6B    2.43030       11.6110           0  -1.14300       1.24500    
        25 DNA      1        CYT      DC4      DRUD     -1.85530      0.400000           0   0.00000       0.00000    
        26 DNA      1        CYT      N4       ND2B1     1.56610       13.6070           0  -1.62200      0.277000    
        27 DNA      1        CYT      DN4      DRUD     -2.21010      0.400000           0   0.00000       0.00000    
        28 DNA      1        CYT      H41      HDP1A    0.346000       1.00800           0   0.00000       0.00000    
        29 DNA      1        CYT      H42      HDP1A    0.346000       1.00800           0   0.00000       0.00000    
        30 DNA      1        CYT      C5       CD2R6J    2.08510       11.6110           0  -1.85600      0.783000    
        31 DNA      1        CYT      DC5      DRUD     -2.36410      0.400000           0   0.00000       0.00000    
        32 DNA      1        CYT      H5       HDR6A    0.128000       1.00800           0   0.00000       0.00000    
        33 DNA      1        CYT      C4'      CD315B    2.31880       11.6110           0  -1.56200       1.10300    
        34 DNA      1        CYT      DC4'     DRUD     -2.16880      0.400000           0   0.00000       0.00000    
        35 DNA      1        CYT      H4'      HDA1R5   0.550000E-01   1.00800           0   0.00000       0.00000    
        36 DNA      1        CYT      O4'      OD305A    1.36420       15.5994           0 -0.618000       1.54500    
        37 DNA      1        CYT      DO4'     DRUD     -1.36420      0.400000           0   0.00000       0.00000    
        38 DNA      1        CYT      LPRA     LPD     -0.152000       0.00000          -1   0.00000       0.00000    
        39 DNA      1        CYT      LPRB     LPD     -0.152000       0.00000          -1   0.00000       0.00000    
        40 DNA      1        CYT      LPX      LPD       0.00000       0.00000          -1   0.00000       0.00000    
        41 DNA      1        CYT      C1'      CD315A    2.31280       11.6110           0  -1.56200       1.10300    
        42 DNA      1        CYT      DC1'     DRUD     -2.16880      0.400000           0   0.00000       0.00000    
        43 DNA      1        CYT      H1'      HDA1R5   0.550000E-01   1.00800           0   0.00000       0.00000    
        44 DNA      1        CYT      C2'      CD325B    2.06270       11.6110           0  -1.61700       1.10300    
        45 DNA      1        CYT      DC2'     DRUD     -2.20670      0.400000           0   0.00000       0.00000    
        46 DNA      1        CYT      H2''     HDA2R5   0.720000E-01   1.00800           0   0.00000       0.00000    
        47 DNA      1        CYT      H2'      HDA2R5   0.720000E-01   1.00800           0   0.00000       0.00000    
        48 DNA      1        CYT      C3'      CD315B    2.14820       11.6110           0  -1.64200      0.862000    
        49 DNA      1        CYT      DC3'     DRUD     -2.22370      0.400000           0   0.00000       0.00000    
        50 DNA      1        CYT      H3'      HDA1R5   0.260000E-01   1.00800           0   0.00000       0.00000    
        51 DNA      1        CYT      O3'      OD30BN    1.17720       15.5994           0 -0.901000      0.181000    
        52 DNA      1        CYT      DO3'     DRUD     -1.64720      0.400000           0   0.00000       0.00000    
        53 DNA      2        GUA      P        PD1AN     2.90360       30.5740           0 -0.974000       2.09800    
        54 DNA      2        GUA      DP       DRUD     -1.71260      0.400000           0   0.00000       0.00000    
        55 DNA      2        GUA      O1P      OD2C2C   0.898400       15.5994           0 -0.931000       1.08300    
        56 DNA      2        GUA      DO1P     DRUD     -1.67440      0.400000           0   0.00000       0.00000    
        57 DNA      2        GUA      O2P      OD2C2C   0.898400       15.5994           0 -0.931000       1.08300    
        58 DNA      2        GUA      DO2P     DRUD     -1.67440      0.400000           0   0.00000       0.00000    
        59 DNA      2        GUA      O5'      OD30BN    1.17720       15.5994           0 -0.901000      0.181000    
        60 DNA      2        GUA      DO5'     DRUD     -1.64720      0.400000           0   0.00000       0.00000    
        61 DNA      2        GUA      C5'      CD32C     2.42220       11.6110           0  -1.64200      0.862000    
        62 DNA      2        GUA      DC5'     DRUD     -2.22370      0.400000           0   0.00000       0.00000    
        63 DNA      2        GUA      H5'      HDA2A    0.260000E-01   1.00800           0   0.00000       0.00000    
        64 DNA      2        GUA      H5''     HDA2A    0.260000E-01   1.00800           0   0.00000       0.00000    
        65 DNA      2        GUA      N9       ND2R5F    1.82490       13.6070           0 -0.880000       1.35100    
        66 DNA      2        GUA      DN9      DRUD     -1.62790      0.400000           0   0.00000       0.00000    
        67 DNA      2        GUA      C4       CD2R6F    2.17410       11.6110           0  -1.25900      0.797000    
        68 DNA      2        GUA      DC4      DRUD     -1.94710      0.400000           0   0.00000       0.00000    
        69 DNA      2        GUA      N3       ND2R6B    1.52370       13.6070           0 -0.771000      0.865000    
        70 DNA      2        GUA      DN3      DRUD     -1.52370      0.400000           0   0.00000       0.00000    
        71 DNA      2        GUA      LP3      LPDNA1  -0.459000       0.00000          -1   0.00000       0.00000    
        72 DNA      2        GUA      C2       CD2R6C    2.41450       11.6110           0  -1.10900       1.62800    
        73 DNA      2        GUA      DC2      DRUD     -1.82750      0.400000           0   0.00000       0.00000    
        74 DNA      2        GUA      N1       ND2R6C    1.80700       13.6070           0  -1.56800      0.271000    
        75 DNA      2        GUA      DN1      DRUD     -2.17300      0.400000           0   0.00000       0.00000    
        76 DNA      2        GUA      H1       HDP1A    0.287000       1.00800           0   0.00000       0.00000    
        77 DNA      2        GUA      N2       ND2B1     1.32020       13.6070           0  -1.40400      0.298000    
        78 DNA      2        GUA      DN2      DRUD     -2.05620      0.400000           0   0.00000       0.00000    
        79 DNA      2        GUA      H21      HDP1A    0.327000       1.00800           0   0.00000       0.00000    
        80 DNA      2        GUA      H22      HDP1A    0.327000       1.00800           0   0.00000       0.00000    
        81 DNA      2        GUA      C6       CD2O4A    1.95720       11.6110           0 -0.943000       1.94000    
        82 DNA      2        GUA      DC6      DRUD     -1.68520      0.400000           0   0.00000       0.00000    
        83 DNA      2        GUA      O6       OD2C1B    1.36310       15.5994           0 -0.617000       1.53900    
        84 DNA      2        GUA      DO6      DRUD     -1.36310      0.400000           0   0.00000       0.00000    
        85 DNA      2        GUA      LP6A     LPDNA1  -0.259000       0.00000          -1   0.00000       0.00000    
        86 DNA      2        GUA      LP6B     LPDNA1  -0.138000       0.00000          -1   0.00000       0.00000    
        87 DNA      2        GUA      C5       CD2R6F    2.32440       11.6110           0  -1.78800       1.03300    
        88 DNA      2        GUA      DC5      DRUD     -2.32040      0.400000           0   0.00000       0.00000    
        89 DNA      2        GUA      N7       ND2R5E    1.39910       13.6070           0 -0.650000      0.946000    
        90 DNA      2        GUA      DN7      DRUD     -1.39910      0.400000           0   0.00000       0.00000    
        91 DNA      2        GUA      LP7      LPDNA1  -0.322000       0.00000          -1   0.00000       0.00000    
        92 DNA      2        GUA      C8       CD2R5F    1.96000       11.6110           0  -1.42700       1.30900    
        93 DNA      2        GUA      DC8      DRUD     -2.07300      0.400000           0   0.00000       0.00000    
        94 DNA      2        GUA      H8       HDR5B    0.165000       1.00800           0   0.00000       0.00000    
        95 DNA      2        GUA      C4'      CD315B    2.31880       11.6110           0  -1.56200       1.10300    
        96 DNA      2        GUA      DC4'     DRUD     -2.16880      0.400000           0   0.00000       0.00000    
        97 DNA      2        GUA      H4'      HDA1R5   0.550000E-01   1.00800           0   0.00000       0.00000    
        98 DNA      2        GUA      O4'      OD305A    1.36420       15.5994           0 -0.618000       1.54500    
        99 DNA      2        GUA      DO4'     DRUD     -1.36420      0.400000           0   0.00000       0.00000    
       100 DNA      2        GUA      LPRA     LPD     -0.152000       0.00000          -1   0.00000       0.00000    
       101 DNA      2        GUA      LPRB     LPD     -0.152000       0.00000          -1   0.00000       0.00000    
       102 DNA      2        GUA      LPX      LPD       0.00000       0.00000          -1   0.00000       0.00000    
       103 DNA      2        GUA      C1'      CD315A    2.31280       11.6110           0  -1.56200       1.10300    
       104 DNA      2        GUA      DC1'     DRUD     -2.16880      0.400000           0   0.00000       0.00000    
       105 DNA      2        GUA      H1'      HDA1R5   0.550000E-01   1.00800           0   0.00000       0.00000    
       106 DNA      2        GUA      C2'      CD325B    2.06270       11.6110           0  -1.61700       1.10300    
       107 DNA      2        GUA      DC2'     DRUD     -2.20670      0.400000           0   0.00000       0.00000    
       108 DNA      2        GUA      H2''     HDA2R5   0.720000E-01   1.00800           0   0.00000       0.00000    
       109 DNA      2        GUA      H2'      HDA2R5   0.720000E-01   1.00800           0   0.00000       0.00000    
       110 DNA      2        GUA      C3'      CD315B    2.14820       11.6110           0  -1.64200      0.862000    
       111 DNA      2        GUA      DC3'     DRUD     -2.22370      0.400000           0   0.00000       0.00000    
       112 DNA      2        GUA      H3'      HDA1R5   0.260000E-01   1.00800           0   0.00000       0.00000    
       113 DNA      2        GUA      O3'      OD30BN    1.17720       15.5994           0 -0.901000      0.181000    
       114 DNA      2        GUA      DO3'     DRUD     -1.64720      0.400000           0   0.00000       0.00000    
       115 DNA      3        CYT      P        PD1AN     2.90360       30.5740           0 -0.974000       2.09800    
       116 DNA      3        CYT      DP       DRUD     -1.71260      0.400000           0   0.00000       0.00000    
       117 DNA      3        CYT      O1P      OD2C2C   0.898400       15.5994           0 -0.931000       1.08300    
       118 DNA      3        CYT      DO1P     DRUD     -1.67440      0.400000           0   0.00000       0.00000    
       119 DNA      3        CYT      O2P      OD2C2C   0.898400       15.5994           0 -0.931000       1.08300    
       120 DNA      3        CYT      DO2P     DRUD     -1.67440      0.400000           0   0.00000       0.00000    
       121 DNA      3        CYT      O5'      OD30BN    1.17720       15.5994           0 -0.901000      0.181000    
       122 DNA      3        CYT      DO5'     DRUD     -1.64720      0.400000           0   0.00000       0.00000    
       123 DNA      3        CYT      C5'      CD32C     2.42220       11.6110           0  -1.64200      0.862000    
       124 DNA      3        CYT      DC5'     DRUD     -2.22370      0.400000           0   0.00000       0.00000    
       125 DNA      3        CYT      H5'      HDA2A    0.260000E-01   1.00800           0   0.00000       0.00000    
       126 DNA      3        CYT      H5''     HDA2A    0.260000E-01   1.00800           0   0.00000       0.00000    
       127 DNA      3        CYT      N1       ND2R6C    1.81230       13.6070           0  -1.11000      0.822000    
       128 DNA      3        CYT      DN1      DRUD     -1.82830      0.400000           0   0.00000       0.00000    
       129 DNA      3        CYT      C6       CD2R6H    2.15790       11.6110           0  -1.75200       2.00400    
       130 DNA      3        CYT      DC6      DRUD     -2.29690      0.400000           0   0.00000       0.00000    
       131 DNA      3        CYT      H6       HDR6B    0.251000       1.00800           0   0.00000       0.00000    
       132 DNA      3        CYT      C2       CD2O4A    2.55030       11.6110           0  -1.58000       2.06400    
       133 DNA      3        CYT      DC2      DRUD     -2.18130      0.400000           0   0.00000       0.00000    
       134 DNA      3        CYT      O2       OD2C1B    1.42990       15.5994           0 -0.679000      0.675000    
       135 DNA      3        CYT      DO2      DRUD     -1.42990      0.400000           0   0.00000       0.00000    
       136 DNA      3        CYT      LP2A     LPDNA1  -0.180000       0.00000          -1   0.00000       0.00000    
       137 DNA      3        CYT      LP2B     LPDNA1  -0.266000       0.00000          -1   0.00000       0.00000    
       138 DNA      3        CYT      N3       ND2R6B    1.23810       13.6070           0 -0.509000      0.737000    
       139 DNA      3        CYT      DN3      DRUD     -1.23810      0.400000           0   0.00000       0.00000    
       140 DNA      3        CYT      LP3      LPDNA1  -0.491000       0.00000          -1   0.00000       0.00000    
       141 DNA      3        CYT      C4       CD2R6B    2.43030       11.6110           0  -1.14300       1.24500    
       142 DNA      3        CYT      DC4      DRUD     -1.85530      0.400000           0   0.00000       0.00000    
       143 DNA      3        CYT      N4       ND2B1     1.56610       13.6070           0  -1.62200      0.277000    
       144 DNA      3        CYT      DN4      DRUD     -2.21010      0.400000           0   0.00000       0.00000    
       145 DNA      3        CYT      H41      HDP1A    0.346000       1.00800           0   0.00000       0.00000    
       146 DNA      3        CYT      H42      HDP1A    0.346000       1.00800           0   0.00000       0.00000    
       147 DNA      3        CYT      C5       CD2R6J    2.08510       11.6110           0  -1.85600      0.783000    
       148 DNA      3        CYT      DC5      DRUD     -2.36410      0.400000           0   0.00000       0.00000    
       149 DNA      3        CYT      H5       HDR6A    0.128000       1.00800           0   0.00000       0.00000    
       150 DNA      3        CYT      C4'      CD315B    2.31880       11.6110           0  -1.56200       1.10300    
       151 DNA      3        CYT      DC4'     DRUD     -2.16880      0.400000           0   0.00000       0.00000    
       152 DNA      3        CYT      H4'      HDA1R5   0.550000E-01   1.00800           0   0.00000       0.00000    
       153 DNA      3        CYT      O4'      OD305A    1.36420       15.5994           0 -0.618000       1.54500    
       154 DNA      3        CYT      DO4'     DRUD     -1.36420      0.400000           0   0.00000       0.00000    
       155 DNA      3        CYT      LPRA     LPD     -0.152000       0.00000          -1   0.00000       0.00000    
       156 DNA      3        CYT      LPRB     LPD     -0.152000       0.00000          -1   0.00000       0.00000    
       157 DNA      3        CYT      LPX      LPD       0.00000       0.00000          -1   0.00000       0.00000    
       158 DNA      3        CYT      C1'      CD315A    2.31280       11.6110           0  -1.56200       1.10300    
       159 DNA      3        CYT      DC1'     DRUD     -2.16880      0.400000           0   0.00000       0.00000    
       160 DNA      3        CYT      H1'      HDA1R5   0.550000E-01   1.00800           0   0.00000       0.00000    
       161 DNA      3        CYT      C2'      CD325B    2.06270       11.6110           0  -1.61700       1.10300    
       162 DNA      3        CYT      DC2'     DRUD     -2.20670      0.400000           0   0.00000       0.00000    
       163 DNA      3        CYT      H2''     HDA2R5   0.720000E-01   1.00800           0   0.00000       0.00000    
       164 DNA      3        CYT      H2'      HDA2R5   0.720000E-01   1.00800           0   0.00000       0.00000    
       165 DNA      3        CYT      C3'      CD315B    1.93390       11.6110           0  -1.24200       1.10300    
       166 DNA      3        CYT      DC3'     DRUD     -1.93390      0.400000           0   0.00000       0.00000    
       167 DNA      3        CYT      H3'      HDA1R5   0.100000       1.00800           0   0.00000       0.00000    
       168 DNA      3        CYT      O3'      OD31G     1.37520       15.5990           0 -0.628000      0.181000    
       169 DNA      3        CYT      DO3'     DRUD     -1.37520      0.400000           0   0.00000       0.00000    
       170 DNA      3        CYT      H3T      HDP1A    0.260000       1.00800           0   0.00000       0.00000    
       171 DNA      3        CYT      LP3A     LPD     -0.230000       0.00000          -1   0.00000       0.00000    
       172 DNA      3        CYT      LP3B     LPD     -0.230000       0.00000          -1   0.00000       0.00000    
       173 SOD      1        SOD      SOD      SODD      1.68760       22.6000           0 -0.157000       1.30000    
       174 SOD      1        SOD      DSOD     DRUD    -0.687600      0.400000           0   0.00000       0.00000    
       175 SOD      2        SOD      SOD      SODD      1.68760       22.6000           0 -0.157000       1.30000    
       176 SOD      2        SOD      DSOD     DRUD    -0.687600      0.400000           0   0.00000       0.00000    

       180 !NBOND: bonds
         2         3         4         5         2         1         2         8
         2         9        10        11        12        13        15        16
        17        18        21        22        24        25        26        27
        30        31        33        34        36        37        41        42
        44        45        48        49        51        52        10        15
        15        21        21        24        24        30        30        12
        12        10        15        17        24        26        26        28
        26        29        30        32        12        14        19        17
        20        17        23        21        10        41        41        43
        41        44        44        46        44        48        48        50
        48        51        48        33        33        36        36        41
        33         4        33        35         4         6         4         7
         4         2        51        53        36        38        36        39
        36        40        53        54        55        56        57        58
        59        60        61        62        65        66        67        68
        69        70        72        73        74        75        77        78
        81        82        83        84        87        88        89        90
        92        93        95        96        98        99       103       104
       106       107       110       111       113       114        65        67
        67        69        69        72        72        74        74        81
        81        87        87        67        65        92        92        89
        87        89        92        94        81        83        74        76
        72        77        77        79        77        80        71        69
        91        89        85        83        86        83        65       103
       103       105       103       106       106       108       106       110
       110       112       110       113       110        95        95        98
        98       103        95        61        95        97        61        63
        61        64        61        59        59        53        53        55
        53        57       113       115        98       100        98       101
        98       102       115       116       117       118       119       120
       121       122       123       124       127       128       129       130
       132       133       134       135       138       139       141       142
       143       144       147       148       150       151       153       154
       158       159       161       162       165       166       168       169
       127       132       132       138       138       141       141       147
       147       129       129       127       132       134       141       143
       143       145       143       146       147       149       129       131
       136       134       137       134       140       138       127       158
       158       160       158       161       161       163       161       165
       165       167       165       168       165       150       150       153
       153       158       150       123       150       152       123       125
       123       126       123       121       121       115       115       117
       115       119       153       155       153       156       153       157
       168       170       168       171       168       172        44        47
       106       109       161       164       173       174       175       176

       175 !NTHETA: angles
         1         2         4         2         4         6         2         4         7
         2         4        33         6         4         7         6         4        33
         7         4        33        12        10        15        12        10        41
        15        10        41        10        12        14        10        12        30
        14        12        30        10        15        17        10        15        21
        17        15        21        15        21        24        21        24        26
        21        24        30        26        24        30        24        26        28
        24        26        29        28        26        29        12        30        24
        12        30        32        24        30        32         4        33        35
         4        33        36         4        33        48        35        33        36
        35        33        48        36        33        48        33        36        41
        10        41        36        10        41        43        10        41        44
        36        41        43        36        41        44        43        41        44
        41        44        46        41        44        47        41        44        48
        46        44        47        46        44        48        47        44        48
        33        48        44        33        48        50        33        48        51
        44        48        50        44        48        51        50        48        51
        48        51        53        51        53        55        51        53        57
        51        53        59        55        53        57        55        53        59
        57        53        59        53        59        61        59        61        63
        59        61        64        59        61        95        63        61        64
        63        61        95        64        61        95        67        65        92
        67        65       103        92        65       103        65        67        69
        65        67        87        69        67        87        67        69        72
        69        72        74        69        72        77        74        72        77
        72        74        76        72        74        81        76        74        81
        72        77        79        72        77        80        79        77        80
        74        81        83        74        81        87        83        81        87
        67        87        81        67        87        89        81        87        89
        87        89        92        65        92        89        65        92        94
        89        92        94        61        95        97        61        95        98
        61        95       110        97        95        98        97        95       110
        98        95       110        95        98       103        65       103        98
        65       103       105        65       103       106        98       103       105
        98       103       106       105       103       106       103       106       108
       103       106       109       103       106       110       108       106       109
       108       106       110       109       106       110        95       110       106
        95       110       112        95       110       113       106       110       112
       106       110       113       112       110       113       110       113       115
       113       115       117       113       115       119       113       115       121
       117       115       119       117       115       121       119       115       121
       115       121       123       121       123       125       121       123       126
       121       123       150       125       123       126       125       123       150
       126       123       150       129       127       132       129       127       158
       132       127       158       127       129       131       127       129       147
       131       129       147       127       132       134       127       132       138
       134       132       138       132       138       141       138       141       143
       138       141       147       143       141       147       141       143       145
       141       143       146       145       143       146       129       147       141
       129       147       149       141       147       149       123       150       152
       123       150       153       123       150       165       152       150       153
       152       150       165       153       150       165       150       153       158
       127       158       153       127       158       160       127       158       161
       153       158       160       153       158       161       160       158       161
       158       161       163       158       161       164       158       161       165
       163       161       164       163       161       165       164       161       165
       150       165       161       150       165       167       150       165       168
       161       165       167       161       165       168       167       165       168
       165       168       170

       258 !NPHI: dihedrals
         1         2         4         6         1         2         4         7
         1         2         4        33         2         4        33        35
         2         4        33        36         2         4        33        48
         4        33        36        41         4        33        48        44
         4        33        48        50         4        33        48        51
         6         4        33        35         6         4        33        36
         6         4        33        48         7         4        33        35
         7         4        33        36         7         4        33        48
        10        12        30        24        10        12        30        32
        10        15        21        24        10        41        36        33
        10        41        44        46        10        41        44        47
        10        41        44        48        12        10        15        17
        12        10        15        21        12        10        41        36
        12        10        41        43        12        10        41        44
        12        30        24        21        12        30        24        26
        14        12        10        15        14        12        10        41
        14        12        30        24        14        12        30        32
        15        10        12        30        15        10        41        36
        15        10        41        43        15        10        41        44
        15        21        24        26        15        21        24        30
        17        15        10        41        17        15        21        24
        21        15        10        41        21        24        26        28
        21        24        26        29        21        24        30        32
        26        24        30        32        28        26        24        30
        29        26        24        30        30        12        10        41
        33        36        41        43        33        36        41        44
        33        48        44        41        33        48        44        46
        33        48        44        47        33        48        51        53
        35        33        36        41        35        33        48        44
        35        33        48        50        35        33        48        51
        36        33        48        44        36        33        48        50
        36        33        48        51        36        41        44        46
        36        41        44        47        36        41        44        48
        41        36        33        48        41        44        48        50
        41        44        48        51        43        41        44        46
        43        41        44        47        43        41        44        48
        44        48        51        53        46        44        48        50
        46        44        48        51        47        44        48        50
        47        44        48        51        48        51        53        55
        48        51        53        57        48        51        53        59
        50        48        51        53        51        53        59        61
        53        59        61        63        53        59        61        64
        53        59        61        95        55        53        59        61
        57        53        59        61        59        61        95        97
        59        61        95        98        59        61        95       110
        61        95        98       103        61        95       110       106
        61        95       110       112        61        95       110       113
        63        61        95        97        63        61        95        98
        63        61        95       110        64        61        95        97
        64        61        95        98        64        61        95       110
        65        67        69        72        65        67        87        81
        65        67        87        89        65        92        89        87
        65       103        98        95        65       103       106       108
        65       103       106       109        65       103       106       110
        67        65        92        89        67        65        92        94
        67        65       103        98        67        65       103       105
        67        65       103       106        67        69        72        74
        67        69        72        77        67        87        81        74
        67        87        81        83        67        87        89        92
        69        67        65        92        69        67        65       103
        69        67        87        81        69        67        87        89
        69        72        74        76        69        72        74        81
        69        72        77        79        69        72        77        80
        72        69        67        87        72        74        81        83
        72        74        81        87        74        72        77        79
        74        72        77        80        74        81        87        89
        76        74        72        77        76        74        81        83
        76        74        81        87        77        72        74        81
        81        87        89        92        83        81        87        89
        87        67        65        92        87        67        65       103
        87        89        92        94        89        92        65       103
        92        65       103        98        92        65       103       105
        92        65       103       106        94        92        65       103
        95        98       103       105        95        98       103       106
        95       110       106       103        95       110       106       108
        95       110       106       109        95       110       113       115
        97        95        98       103        97        95       110       106
        97        95       110       112        97        95       110       113
        98        95       110       106        98        95       110       112
        98        95       110       113        98       103       106       108
        98       103       106       109        98       103       106       110
       103        98        95       110       103       106       110       112
       103       106       110       113       105       103       106       108
       105       103       106       109       105       103       106       110
       106       110       113       115       108       106       110       112
       108       106       110       113       109       106       110       112
       109       106       110       113       110       113       115       117
       110       113       115       119       110       113       115       121
       112       110       113       115       113       115       121       123
       115       121       123       125       115       121       123       126
       115       121       123       150       117       115       121       123
       119       115       121       123       121       123       150       152
       121       123       150       153       121       123       150       165
       123       150       153       158       123       150       165       161
       123       150       165       167       123       150       165       168
       125       123       150       152       125       123       150       153
       125       123       150       165       126       123       150       152
       126       123       150       153       126       123       150       165
       127       129       147       141       127       129       147       149
       127       132       138       141       127       158       153       150
       127       158       161       163       127       158       161       164
       127       158       161       165       129       127       132       134
       129       127       132       138       129       127       158       153
       129       127       158       160       129       127       158       161
       129       147       141       138       129       147       141       143
       131       129       127       132       131       129       127       158
       131       129       147       141       131       129       147       149
       132       127       129       147       132       127       158       153
       132       127       158       160       132       127       158       161
       132       138       141       143       132       138       141       147
       134       132       127       158       134       132       138       141
       138       132       127       158       138       141       143       145
       138       141       143       146       138       141       147       149
       143       141       147       149       145       143       141       147
       146       143       141       147       147       129       127       158
       150       153       158       160       150       153       158       161
       150       165       161       158       150       165       161       163
       150       165       161       164       150       165       168       170
       152       150       153       158       152       150       165       161
       152       150       165       167       152       150       165       168
       153       150       165       161       153       150       165       167
       153       150       165       168       153       158       161       163
       153       158       161       164       153       158       161       165
       158       153       150       165       158       161       165       167
       158       161       165       168       160       158       161       163
       160       158       161       164       160       158       161       165
       161       165       168       170       163       161       165       167
       163       161       165       168       164       161       165       167
       164       161       165       168       167       165       168       170

         9 !NIMPHI: impropers
        15        10        21        17        24        21        30        26
        26        24        28        29        72        69        74        77
        81        74        87        83        77        79        72        80
       132       127       138       134       141       138       147       143
       143       141       145       146

         9 !NDON: donors
         2         1        26        28        26        29        74        76
        77        79        77        80       143       145       143       146
       168       170

        20 !NACC: acceptors
         2         0        17        15        21         0        36         0
        51         0        55        53        57        53        59         0
        69         0        83        81        89         0        98         0
       113         0       117       115       119       115       121         0
       134       132       138         0       153         0       168         0

         0 !NNB

         0         0         0         0         0         0         0         0
         0         0         0         0         0         0         0         0
         0         0         0         0         0         0         0         0
         0         0         0         0         0         0         0         0
         0         0         0         0         0         0         0         0
         0         0         0         0         0         0         0         0
         0         0         0         0         0         0         0         0
         0         0         0         0         0         0         0         0
         0         0         0         0         0         0         0         0
         0         0         0         0         0         0         0         0
         0         0         0         0         0         0         0         0
         0         0         0         0         0         0         0         0
         0         0         0         0         0         0         0         0
         0         0         0         0         0         0         0         0
         0         0         0         0         0         0         0         0
         0         0         0         0         0         0         0         0
         0         0         0         0         0         0         0         0
         0         0         0         0         0         0         0         0
         0         0         0         0         0         0         0         0
         0         0         0         0         0         0         0         0
         0         0         0         0         0         0         0         0
         0         0         0         0         0         0         0         0

        19         0 !NGRP NST2
         0         1         0         9         1         0        32         2         0
        43         1         0        47         2         0        50         2         0
        52         2         0        64         1         0        94         2         0
       105         1         0       109         2         0       112         2         0
       114         2         0       126         1         0       149         2         0
       160         1         0       164         2         0       172         2         0
       174         2         0

         1 !MOLNT
         1         1         1         1         1         1         1         1
         1         1         1         1         1         1         1         1
         1         1         1         1         1         1         1         1
         1         1         1         1         1         1         1         1
         1         1         1         1         1         1         1         1
         1         1         1         1         1         1         1         1
         1         1         1         1         1         1         1         1
         1         1         1         1         1         1         1         1
         1         1         1         1         1         1         1         1
         1         1         1         1         1         1         1         1
         1         1         1         1         1         1         1         1
         1         1         1         1         1         1         1         1
         1         1         1         1         1         1         1         1
         1         1         1         1         1         1         1         1
         1         1         1         1         1         1         1         1
         1         1         1         1         1         1         1         1
         1         1         1         1         1         1         1         1
         1         1         1         1         1         1         1         1
         1         1         1         1         1         1         1         1
         1         1         1         1         1         1         1         1
         1         1         1         1         1         1         1         1
         1         1         1         1         1         1         1         1

        23        92 !NUMLP NUMLPH
         3         1   F  0.350000       110.000       91.0000    
         3         5   F  0.350000       110.000       269.000    
         3         9   F  0.350000       110.000       180.000    
         3        13   F  0.350000       110.000       180.000    
         3        17   F -0.350000       179.990       179.990    
         3        21   F -0.350000       110.000       90.0000    
         3        25   F -0.350000       110.000       270.000    
         3        29   F -0.100000       0.00000       0.00000    
         3        33   F -0.350000       179.990       179.990    
         3        37   F  0.350000       110.000       180.000    
         3        41   F  0.350000       110.000       180.000    
         3        45   F -0.350000       179.990       179.990    
         3        49   F -0.350000       110.000       90.0000    
         3        53   F -0.350000       110.000       270.000    
         3        57   F -0.100000       0.00000       0.00000    
         3        61   F  0.350000       110.000       180.000    
         3        65   F  0.350000       110.000       180.000    
         3        69   F -0.350000       179.990       179.990    
         3        73   F -0.350000       110.000       90.0000    
         3        77   F -0.350000       110.000       270.000    
         3        81   F -0.100000       0.00000       0.00000    
         3        85   F  0.350000       110.000       91.0000    
         3        89   F  0.350000       110.000       269.000    
         8         2         4         1         9         2         4         1
        19        17        15        10        20        17        15        21
        23        21        15        24        38        36        41        33
        39        36        41        33        40        36        41        33
        71        69        72        67        85        83        81        74
        86        83        81        87        91        89        87        92
       100        98       103        95       101        98       103        95
       102        98       103        95       136       134       132       127
       137       134       132       138       140       138       132       141
       155       153       158       150       156       153       158       150
       157       153       158       150       171       168       165       170
       172       168       165       170

        20 !NUMANISO
             102.800      -102.758       13.8746    
             256.226      -51.3020      -38.6603    
            0.227374E-12  -257.540       118.812    
             0.00000      -153.395       62.4930    
            0.227374E-12  -257.540       118.812    
             256.226      -51.3020      -38.6603    
            0.227374E-12  -257.540       118.812    
             0.00000      -153.395       62.4930    
             142.857       476.190      -142.857    
             476.190       142.857      -142.857    
             476.190       142.857      -142.857    
             256.226      -51.3020      -38.6603    
            0.227374E-12  -257.540       118.812    
             0.00000      -153.395       62.4930    
             142.857       476.190      -142.857    
             476.190       142.857      -142.857    
             476.190       142.857      -142.857    
             102.800      -102.758       13.8746    
             142.857       476.190      -142.857    
             142.857       476.190      -142.857    
         2         4         8         9        17        15        10        21
        21        23        24        15        36        40        38        39
        69        71        67        72        83        81        87        74
        89        91        92        87        98       102       100       101
        59        55        51        57        55        53        59        51
        57        53        51        59       134       132       127       138
       138       140       141       132       153       157       155       156
       121       117       113       119       117       115       121       113
       119       115       113       121       168       165       171       172
        51        57        59        55       113       119       121       117

         0 !NCRTERM: cross-terms