apgr.nonbfix.pairs.comb2.top

[ defaults ]
; nbfunc	comb-rule	gen-pairs	fudgeLJ	fudgeQQ
       1           2         yes       1.0     1.0

[ atomtypes ]
     H     1     1.008000    0.000     A  0.040001352445  0.1924640
    HA     1     1.008000    0.000     A  0.235197261589  0.0920480 
   HA2     1     1.008000    0.000     A  0.238760856462  0.1422560
   HA3     1     1.008000    0.000     A  0.238760856462  0.1004160
   HB1     1     1.008000    0.000     A  0.235197261589  0.0920480
   HB2     1     1.008000    0.000     A  0.238760856462  0.1171520
    HC     1     1.008000    0.000     A  0.040001352445  0.1924640
     C     6    12.011000    0.000     A  0.356359487256  0.4602400
    CC     6    12.011000    0.000     A  0.356359487256  0.2928800
   CP1     6    12.011000    0.000     A  0.405358916754  0.0836800
   CP2     6    12.011000    0.000     A  0.387540942391  0.2301200
   CP3     6    12.011000    0.000     A  0.387540942391  0.2301200
   CT1     6    12.011000    0.000     A  0.356359487256  0.1338880
   CT2     6    12.011000    0.000     A  0.358141284692  0.2343040
   CT3     6    12.011000    0.000     A  0.363486677001  0.3263520
     N     7    14.007000    0.000     A  0.329632525712  0.8368000
   NC2     7    14.007000    0.000     A  0.329632525712  0.8368000
   NH1     7    14.007000    0.000     A  0.329632525712  0.8368000
   NH3     7    14.007000    0.000     A  0.329632525712  0.8368000
     O     8    15.999400    0.000     A  0.302905564168  0.5020800
    OC     8    15.999400    0.000     A  0.302905564168  0.5020800

[ pairtypes ]
    C    CP1     1  0.347450500075  0.138767581228
    C    CP2     1  0.347450500075  0.138767581228
    C    CP3     1  0.347450500075  0.138767581228
    C    CT1     1  0.347450500075  0.138767581228
    C    CT2     1  0.347450500075  0.138767581228
    C    CT3     1  0.347450500075  0.138767581228
    C      N     1  0.342996006484  0.013876758123
    C    NH1     1  0.316269044940  0.620587489400
    C      O     1  0.302905564168  0.480705002262
   CC    CP1     1  0.347450500075  0.110698234855
   CC    CP2     1  0.347450500075  0.110698234855
   CC    CP3     1  0.347450500075  0.110698234855
   CC    CT1     1  0.347450500075  0.110698234855
   CC    CT2     1  0.347450500075  0.110698234855
   CC    CT3     1  0.347450500075  0.110698234855
   CC      N     1  0.342996006484  0.011069823485
   CC    NH1     1  0.316269044940  0.495057556250
   CC      O     1  0.302905564168  0.383469934154
  CP1    CP1     1  0.338541512893  0.041840000000
  CP1    CP2     1  0.338541512893  0.041840000000
  CP1    CP3     1  0.338541512893  0.041840000000
  CP1    CT1     1  0.338541512893  0.041840000000
  CP1    CT2     1  0.338541512893  0.041840000000
  CP1    CT3     1  0.338541512893  0.041840000000
  CP1      H     1  0.189271432669  0.089736802707
  CP1    HA2     1  0.288651184677  0.077149148019
  CP1    HA3     1  0.288651184677  0.064818249282
  CP1    HB1     1  0.286869387241  0.062058748940
  CP1    HB2     1  0.288651184677  0.070011711020
  CP1     HC     1  0.189271432669  0.089736802707
  CP1      N     1  0.334087019303  0.004184000000
  CP1    NC2     1  0.334087019303  0.187114168357
  CP1    NH1     1  0.307360057758  0.187114168357
  CP1    NH3     1  0.334087019303  0.187114168357
  CP1      O     1  0.293996576986  0.144938011577
  CP1     OC     1  0.320723538531  0.144938011577
  CP2    CP2     1  0.338541512893  0.041840000000
  CP2    CP3     1  0.338541512893  0.041840000000
  CP2    CT1     1  0.338541512893  0.041840000000
  CP2    CT2     1  0.338541512893  0.041840000000
  CP2    CT3     1  0.338541512893  0.041840000000
  CP2      H     1  0.189271432669  0.089736802707
  CP2    HA2     1  0.288651184677  0.077149148019
  CP2    HA3     1  0.288651184677  0.064818249282
  CP2    HB1     1  0.286869387241  0.062058748940
  CP2    HB2     1  0.288651184677  0.070011711020
  CP2     HC     1  0.189271432669  0.089736802707
  CP2      N     1  0.334087019303  0.004184000000
  CP2    NC2     1  0.334087019303  0.187114168357
  CP2    NH1     1  0.307360057758  0.187114168357
  CP2    NH3     1  0.334087019303  0.187114168357
  CP2      O     1  0.293996576986  0.144938011577
  CP2     OC     1  0.320723538531  0.144938011577
  CP3    CP3     1  0.338541512893  0.041840000000
  CP3    CT1     1  0.338541512893  0.041840000000
  CP3    CT2     1  0.338541512893  0.041840000000
  CP3    CT3     1  0.338541512893  0.041840000000
  CP3      H     1  0.189271432669  0.089736802707
  CP3    HA2     1  0.288651184677  0.077149148019
  CP3    HA3     1  0.288651184677  0.064818249282
  CP3    HB1     1  0.286869387241  0.062058748940
  CP3    HB2     1  0.288651184677  0.070011711020
  CP3     HC     1  0.189271432669  0.089736802707
  CP3      N     1  0.334087019303  0.004184000000
  CP3    NC2     1  0.334087019303  0.187114168357
  CP3    NH1     1  0.307360057758  0.187114168357
  CP3    NH3     1  0.334087019303  0.187114168357
  CP3      O     1  0.293996576986  0.144938011577
  CP3     OC     1  0.320723538531  0.144938011577
  CT1    CT1     1  0.338541512893  0.041840000000
  CT1    CT2     1  0.338541512893  0.041840000000
  CT1    CT3     1  0.338541512893  0.041840000000
  CT1      H     1  0.189271432669  0.089736802707
  CT1    HA2     1  0.288651184677  0.077149148019
  CT1    HA3     1  0.288651184677  0.064818249282
  CT1    HB1     1  0.286869387241  0.062058748940
  CT1    HB2     1  0.288651184677  0.070011711020
  CT1     HC     1  0.189271432669  0.089736802707
  CT1      N     1  0.334087019303  0.004184000000
  CT1    NC2     1  0.334087019303  0.187114168357
  CT1    NH1     1  0.307360057758  0.187114168357
  CT1    NH3     1  0.334087019303  0.187114168357
  CT1      O     1  0.293996576986  0.144938011577
  CT1     OC     1  0.320723538531  0.144938011577
  CT2    CT2     1  0.338541512893  0.041840000000
  CT2    CT3     1  0.338541512893  0.041840000000
  CT2      H     1  0.189271432669  0.089736802707
  CT2    HA2     1  0.288651184677  0.077149148019
  CT2    HA3     1  0.288651184677  0.064818249282
  CT2    HB1     1  0.286869387241  0.062058748940
  CT2    HB2     1  0.288651184677  0.070011711020
  CT2     HC     1  0.189271432669  0.089736802707
  CT2      N     1  0.334087019303  0.004184000000
  CT2    NC2     1  0.334087019303  0.187114168357
  CT2    NH1     1  0.307360057758  0.187114168357
  CT2    NH3     1  0.334087019303  0.187114168357
  CT2      O     1  0.293996576986  0.144938011577
  CT2     OC     1  0.320723538531  0.144938011577
  CT3    CT3     1  0.338541512893  0.041840000000
  CT3      H     1  0.189271432669  0.089736802707
  CT3    HA2     1  0.288651184677  0.077149148019
  CT3    HA3     1  0.288651184677  0.064818249282
  CT3    HB1     1  0.286869387241  0.062058748940
  CT3    HB2     1  0.288651184677  0.070011711020
  CT3     HC     1  0.189271432669  0.089736802707
  CT3      N     1  0.334087019303  0.004184000000
  CT3    NC2     1  0.334087019303  0.187114168357
  CT3    NH1     1  0.307360057758  0.187114168357
  CT3    NH3     1  0.334087019303  0.187114168357
  CT3      O     1  0.293996576986  0.144938011577
  CT3     OC     1  0.320723538531  0.144938011577
    H      N     1  0.184816939078  0.008973680271
    H    NH1     1  0.158089977534  0.401315181871
    H      O     1  0.144726496762  0.310857403193
  HA2      N     1  0.284196691087  0.007714914802
  HA2    NH1     1  0.257469729543  0.345021478752
  HA2      O     1  0.244106248770  0.267252488258
  HA3      N     1  0.284196691087  0.006481824928
  HA3    NH1     1  0.257469729543  0.289876023155
  HA3      O     1  0.244106248770  0.224537002029
  HB1      N     1  0.282414893650  0.006205874894
  HB1    NH1     1  0.255687932106  0.277535162457
  HB1      O     1  0.242324451334  0.214977812437
  HB2      N     1  0.284196691087  0.007001171102
  HB2    NH1     1  0.257469729543  0.313101890125
  HB2      O     1  0.244106248770  0.242527681224
   HC      N     1  0.184816939078  0.008973680271
   HC    NH1     1  0.158089977534  0.401315181871
   HC      O     1  0.144726496762  0.310857403193
    N      N     1  0.329632525712  0.000418400000
    N    NC2     1  0.329632525712  0.018711416836
    N    NH1     1  0.302905564168  0.018711416836
    N    NH3     1  0.329632525712  0.018711416836
    N      O     1  0.289542083396  0.014493801158
    N     OC     1  0.316269044940  0.014493801158
  NC2    NH1     1  0.302905564168  0.836800000000
  NC2      O     1  0.289542083396  0.648182492821
  NC2     OC     1  0.324019863788  0.648181096000
  NH1    NH1     1  0.276178602624  0.836800000000
  NH1    NH3     1  0.302905564168  0.836800000000
  NH1      O     1  0.262815121851  0.648182492821
  NH1     OC     1  0.289542083396  0.648182492821
  NH3      O     1  0.289542083396  0.648182492821
    O      O     1  0.249451641079  0.502080000000
    O     OC     1  0.276178602624  0.502080000000


[ bondtypes ]
     CP1        C     1   0.14900000    209200.00 
     CP1       CC     1   0.14900000    209200.00 
     CP2      CP1     1   0.15270000    186188.00 
     CP2      CP2     1   0.15370000    186188.00 
     CP3      CP2     1   0.15370000    186188.00 
     CT1        C     1   0.14900000    209200.00 
     CT1       CC     1   0.15220000    167360.00 
     CT1      CT1     1   0.15000000    186188.00 
     CT2        C     1   0.14900000    209200.00 
     CT2       CC     1   0.15220000    167360.00 
     CT2      CT1     1   0.15380000    186188.00 
     CT2      CT2     1   0.15300000    186188.00 
     CT3        C     1   0.14900000    209200.00 
     CT3       CC     1   0.15220000    167360.00 
     CT3      CT1     1   0.15380000    186188.00 
     CT3      CT2     1   0.15280000    186188.00 
     CT3      CT3     1   0.15300000    186188.00 
     HA2      CP2     1   0.11110000    258571.20 
     HA2      CP3     1   0.11110000    258571.20 
     HA2      CT2     1   0.11110000    258571.20 
     HA3      CT3     1   0.11110000    269449.60 
     HB1      CP1     1   0.10800000    276144.00 
     HB1      CT1     1   0.10800000    276144.00 
     HB2      CT2     1   0.10800000    276144.00 
       N        C     1   0.13000000    217568.00 
       N      CP1     1   0.14340000    267776.00 
       N      CP3     1   0.14550000    267776.00 
     NC2        C     1   0.13650000    376560.00 
     NC2      CT2     1   0.14900000    326352.00 
     NC2      CT3     1   0.14900000    326352.00 
     NC2       HC     1   0.10000000    380744.00 
     NH1        C     1   0.13450000    309616.00 
     NH1      CT1     1   0.14300000    267776.00 
     NH1      CT2     1   0.14300000    267776.00 
     NH1      CT3     1   0.14300000    267776.00 
     NH1        H     1   0.09970000    368192.00 
     NH1       HC     1   0.09800000    338904.00 
     NH3      CT1     1   0.14800000    167360.00 
     NH3      CT2     1   0.14800000    167360.00 
     NH3      CT3     1   0.14800000    167360.00 
     NH3       HC     1   0.10400000    337230.40 
       O        C     1   0.12300000    518816.00 
       O       CC     1   0.12300000    543920.00 
      OC       CC     1   0.12600000    439320.00 
      OC      CT2     1   0.13300000    376560.00 
      OC      CT3     1   0.13300000    376560.00 

[ angletypes ]

     HB2      CT1      HB2     5   115.000000   301.248000   0.00000000         0.00 
     NH1      CT1      HB2     5   108.000000   401.664000   0.00000000         0.00 
     CP1        N        C     5   117.000000   502.080000   0.00000000         0.00 
     CP2      CP1        C     5   112.300000   435.136000   0.00000000         0.00 
     CP2      CP1       CC     5   112.300000   435.136000   0.00000000         0.00 
     CP2      CP2      CP1     5   108.500000   585.760000   0.00000000         0.00 
     CP3      CP2      CP2     5   108.500000   585.760000   0.00000000         0.00 
     CP3        N        C     5   117.000000   502.080000   0.00000000         0.00 
     CP3        N      CP1     5   114.200000   836.800000   0.00000000         0.00 
     CT1      CT1        C     5   108.000000   435.136000   0.00000000         0.00 
     CT1      CT1       CC     5   108.000000   435.136000   0.00000000         0.00 
     CT1      CT1      CT1     5   111.000000   446.432800   0.25610000      6694.40 
     CT1      CT2       CC     5   108.000000   435.136000   0.00000000         0.00 
     CT1      CT2      CT1     5   113.500000   488.272800   0.25610000      9338.69 
     CT1      NH1        C     5   120.000000   418.400000   0.00000000         0.00 
     CT2      CT1        C     5   108.000000   435.136000   0.00000000         0.00 
     CT2      CT1       CC     5   108.000000   435.136000   0.00000000         0.00 
     CT2      CT1      CT1     5   111.000000   446.432800   0.25610000      6694.40 
     CT2      CT2        C     5   108.000000   435.136000   0.00000000         0.00 
     CT2      CT2       CC     5   108.000000   435.136000   0.00000000         0.00 
     CT3      CT2       CC     5   108.000000   435.136000   0.00000000         0.00 
     CT2      CT2      CT1     5   113.500000   488.272800   0.25610000      9338.69 
     CT2      CT2      CT2     5   113.600000   488.272800   0.25610000      9338.69 
     CT2      CT3      CT1     5   113.500000   488.272800   0.25610000      9338.69 
     CT2      NC2        C     5   120.000000   521.326400   0.00000000         0.00 
     CT2      NH1        C     5   120.000000   418.400000   0.00000000         0.00 
     CT3      CT1        C     5   108.000000   435.136000   0.00000000         0.00 
     CT3      CT1       CC     5   108.000000   435.136000   0.00000000         0.00 
     CT3      CT1      CT1     5   108.500000   446.432800   0.25610000      6694.40 
     CT3      CT1      CT2     5   114.000000   446.432800   0.25610000      6694.40 
     CT3      CT1      CT3     5   114.000000   446.432800   0.25610000      6694.40 
     CT3      CT2      CT1     5   113.500000   488.272800   0.25610000      9338.69 
     CT3      CT2      CT2     5   115.000000   485.344000   0.25610000      6694.40 
     CT3      CT2      CT3     5   114.000000   446.432800   0.25610000      6694.40 
     CT3      NC2        C     5   120.000000   521.326400   0.00000000         0.00 
     CT3      NH1        C     5   120.000000   418.400000   0.00000000         0.00 
       H      NH1        C     5   123.000000   284.512000   0.00000000         0.00 
       H      NH1      CT1     5   117.000000   292.880000   0.00000000         0.00 
       H      NH1      CT2     5   117.000000   292.880000   0.00000000         0.00 
       H      NH1      CT3     5   117.000000   292.880000   0.00000000         0.00 
     HA2      CP2      CP1     5   110.100000   279.742240   0.21790000     18853.10 
     HA2      CP2      CP2     5   110.100000   221.752000   0.21790000     18853.10 
     HA2      CP2      CP3     5   110.100000   221.752000   0.21790000     18853.10 
     HA2      CP2      HA2     5   109.000000   297.064000   0.18020000      4518.72 
     HA2      CP3      CP2     5   110.100000   221.752000   0.21790000     18853.10 
     HA2      CP3      HA2     5   109.000000   297.064000   0.18020000      4518.72 
     HA2      CT2        C     5   109.500000   276.144000   0.21630000     25104.00 
     HA2      CT2       CC     5   109.500000   276.144000   0.21630000     25104.00 
     HA2      CT2      CT1     5   110.100000   221.752000   0.21790000     18853.10 
     HA2      CT2      CT2     5   110.100000   221.752000   0.21790000     18853.10 
     HA2      CT2      CT3     5   110.100000   289.532800   0.21790000     18853.10 
     HA2      CT2      HA2     5   109.000000   297.064000   0.18020000      4518.72 
     HA3      CT3        C     5   109.500000   276.144000   0.21630000     25104.00 
     HA3      CT3       CC     5   109.500000   276.144000   0.21630000     25104.00 
     HA3      CT3      CT1     5   110.100000   279.742240   0.21790000     18853.10 
     HA3      CT3      CT2     5   110.100000   289.532800   0.21790000     18853.10 
     HA3      CT3      CT3     5   110.100000   313.800000   0.21790000     18853.10 
     HA3      CT3      HA3     5   108.400000   297.064000   0.18020000      4518.72 
     HB1      CP1        C     5   112.000000   418.400000   0.00000000         0.00 
     HB1      CP1       CC     5   112.000000   418.400000   0.00000000         0.00 
     HB1      CP1      CP2     5   118.000000   292.880000   0.00000000         0.00 
     HB1      CT1        C     5   109.500000   418.400000   0.00000000         0.00 
     HB1      CT1       CC     5   109.500000   418.400000   0.00000000         0.00 
     HB1      CT1      CT1     5   111.000000   292.880000   0.00000000         0.00 
     HB1      CT1      CT2     5   111.000000   292.880000   0.00000000         0.00 
     HB1      CT1      CT3     5   111.000000   292.880000   0.00000000         0.00 
     HB2      CT2        C     5   109.500000   418.400000   0.00000000         0.00 
     HB2      CT2       CC     5   109.500000   418.400000   0.00000000         0.00 
     HB2      CT2      HB2     5   115.000000   301.248000   0.00000000         0.00 
      HC      NC2        C     5   120.000000   410.032000   0.00000000         0.00 
      HC      NC2      CT2     5   120.000000   338.067200   0.00000000         0.00 
      HC      NC2      CT3     5   120.000000   338.067200   0.00000000         0.00 
      HC      NC2       HC     5   120.000000   209.200000   0.00000000         0.00 
      HC      NH3      CT1     5   109.500000   251.040000   0.20740000     16736.00 
      HC      NH3      CT2     5   109.500000   251.040000   0.20740000     16736.00 
      HC      NH3      CT3     5   109.500000   251.040000   0.20740000     16736.00 
      HC      NH3       HC     5   109.500000   368.192000   0.00000000         0.00 
       N        C      CP1     5   112.500000   167.360000   0.00000000         0.00 
       N        C      CT1     5   112.500000   167.360000   0.00000000         0.00 
       N        C      CT2     5   112.500000   167.360000   0.00000000         0.00 
       N        C      CT3     5   112.500000   167.360000   0.00000000         0.00 
       N      CP1        C     5   108.200000   418.400000   0.00000000         0.00 
       N      CP1       CC     5   108.200000   418.400000   0.00000000         0.00 
       N      CP1      CP2     5   110.800000   585.760000   0.00000000         0.00 
       N      CP1      HB1     5   112.000000   401.664000   0.00000000         0.00 
       N      CP3      CP2     5   110.500000   585.760000   0.00000000         0.00 
       N      CP3      HA2     5   108.000000   401.664000   0.00000000         0.00 
     NC2        C      NC2     5   120.000000   334.720000   0.23100000     58576.00 ; 
     NC2      CT2      CT2     5   107.500000   566.513600   0.00000000         0.00 
     NC2      CT2      HA2     5   107.500000   472.792000   0.00000000         0.00 
     NC2      CT3      HA3     5   107.500000   472.792000   0.00000000         0.00 
     NH1        C      CP1     5   116.500000   669.440000   0.00000000         0.00 
     NH1        C      CT1     5   116.500000   669.440000   0.00000000         0.00 
     NH1        C      CT2     5   116.500000   669.440000   0.00000000         0.00 
     NH1        C      CT3     5   116.500000   669.440000   0.00000000         0.00 
     NH1      CT1        C     5   107.000000   418.400000   0.00000000         0.00 
     NH1      CT1       CC     5   107.000000   418.400000   0.00000000         0.00 
     NH1      CT1      CT1     5   113.500000   585.760000   0.00000000         0.00 
     NH1      CT1      CT2     5   113.500000   585.760000   0.00000000         0.00 
     NH1      CT1      CT3     5   113.500000   585.760000   0.00000000         0.00 
     NH1      CT1      HB1     5   108.000000   401.664000   0.00000000         0.00 
     NH1      CT2        C     5   107.000000   418.400000   0.00000000         0.00 
     NH1      CT2       CC     5   107.000000   418.400000   0.00000000         0.00 
     NH1      CT2      CT2     5   113.500000   585.760000   0.00000000         0.00 
     NH1      CT2      HA2     5   109.500000   430.952000   0.00000000         0.00 
     NH1      CT2      HB2     5   108.000000   401.664000   0.00000000         0.00 
     NH1      CT3      HA3     5   109.500000   430.952000   0.00000000         0.00 
     NH3      CT1        C     5   110.000000   365.681600   0.00000000         0.00 
     NH3      CT1       CC     5   110.000000   365.681600   0.00000000         0.00 
     NH3      CT1      CT1     5   110.000000   566.513600   0.00000000         0.00 
     NH3      CT1      CT2     5   110.000000   566.513600   0.00000000         0.00 
     NH3      CT1      CT3     5   110.000000   566.513600   0.00000000         0.00 
     NH3      CT1      HB1     5   107.500000   430.952000   0.00000000         0.00 
     NH3      CT2        C     5   110.000000   365.681600   0.00000000         0.00 
     NH3      CT2       CC     5   110.000000   365.681600   0.00000000         0.00 
     NH3      CT2      CT2     5   110.000000   566.513600   0.00000000         0.00 
     NH3      CT2      CT3     5   110.000000   566.513600   0.00000000         0.00 
     NH3      CT2      HA2     5   107.500000   376.560000   0.21010000     29288.00 
     NH3      CT2      HB2     5   107.500000   430.952000   0.00000000         0.00 
     NH3      CT3      HA3     5   107.500000   376.560000   0.21010000     29288.00 
       O        C      CP1     5   118.000000   669.440000   0.00000000         0.00 
       O        C      CT1     5   121.000000   669.440000   0.00000000         0.00 
       O        C      CT2     5   121.000000   669.440000   0.00000000         0.00 
       O        C      CT3     5   121.000000   669.440000   0.00000000         0.00 
       O        C        H     5   121.700000   418.400000   0.00000000         0.00 
       O        C        N     5   122.500000   669.440000   0.00000000         0.00 
       O        C      NH1     5   122.500000   669.440000   0.00000000         0.00 
       O       CC      CP1     5   118.000000   669.440000   0.00000000         0.00 
       O       CC      CT1     5   121.000000   125.520000   0.24400000     41840.00 
       O       CC      CT2     5   121.000000   125.520000   0.24400000     41840.00 
       O       CC      CT3     5   121.000000   125.520000   0.24400000     41840.00 
      OC       CC      CP1     5   118.000000   334.720000   0.23880000     41840.00 
      OC       CC      CT1     5   118.000000   334.720000   0.23880000     41840.00 
      OC       CC      CT2     5   118.000000   334.720000   0.23880000     41840.00 
      OC       CC      CT3     5   118.000000   334.720000   0.23880000     41840.00 
      OC       CC       OC     5   124.000000   836.800000   0.22250000     58576.00 
      OC      CT2      CT3     5   122.000000   543.920000   0.00000000         0.00 
      OC      CT2      HA2     5   118.300000   543.920000   0.00000000         0.00 
      OC      CT3      HA3     5   118.300000   543.920000   0.00000000         0.00 
      OC      CT2      CT1     5   122.000000   543.920000   0.00000000         0.00 


[ dihedraltypes ]

       C      CT1      NH1        C     9   180.000000     0.836800     1 
       C      CT2      NH1        C     9   180.000000     0.836800     1 
       C        N      CP1        C     9     0.000000     3.347200     3 
      CC      CP1        N        C     9     0.000000     3.347200     3 
      CC      CT1      NH1        C     9   180.000000     0.836800     1 
      CC      CT2      NH1        C     9   180.000000     8.368000     1 
     CP1        C        N      CP1     9   180.000000    11.506000     2 
     CP1        C        N      CP1     9     0.000000     1.255200     4 
     CP2      CP1        N        C     9     0.000000     3.347200     3 
     CP2      CP3        N        C     9   180.000000     0.000000     3 
     CP2      CP3        N      CP1     9     0.000000     0.418400     3 
     CP3        N        C      CP1     9   180.000000    11.506000     2 
     CP3        N        C      CP1     9     0.000000     1.255200     4 
     CP3        N      CP1        C     9     0.000000     0.418400     3 
     CP3        N      CP1       CC     9     0.000000     0.418400     3 
     CP3        N      CP1      CP2     9     0.000000     0.418400     3 
     CT1        C        N      CP1     9   180.000000    11.506000     2 
     CT1        C        N      CP1     9     0.000000     1.255200     4 
     CT1        C        N      CP3     9   180.000000    11.506000     2 
     CT1        C        N      CP3     9     0.000000     1.255200     4 
     CT1        C      NH1      CT1     9     0.000000     6.694400     1 
     CT1        C      NH1      CT1     9   180.000000    10.460000     2 
     CT1      CT1      NH1        C     9     0.000000     7.531200     1 
     CT1      NH1        C      CP1     9     0.000000     6.694400     1 
     CT1      NH1        C      CP1     9   180.000000    10.460000     2 
     CT2        C        N      CP1     9   180.000000    11.506000     2 
     CT2        C        N      CP1     9     0.000000     1.255200     4 
     CT2        C        N      CP3     9   180.000000    11.506000     2 
     CT2        C        N      CP3     9     0.000000     1.255200     4 
     CT2        C      NH1      CT1     9     0.000000     6.694400     1 
     CT2        C      NH1      CT1     9   180.000000    10.460000     2 
     CT2        C      NH1      CT2     9     0.000000     6.694400     1 
     CT2        C      NH1      CT2     9   180.000000    10.460000     2 
     CT2        C      NH1      CT3     9     0.000000     6.694400     1 
     CT2        C      NH1      CT3     9   180.000000    10.460000     2 
     CT2      CT1      NH1        C     9     0.000000     7.531200     1 
     CT2      CT2      CT2      CT2     9   180.000000     0.418400     2
     CT2      CT2      CT2      CT2     9     0.000000     0.627600     4
     CT2      CT2      CT2      CT2     9   180.000000     0.418400     6
     CT2      CT2      CT2      CT3     9   180.000000     0.418400     2
     CT2      CT2      CT2      CT3     9     0.000000     0.627600     4
     CT2      CT2      CT2      CT3     9   180.000000     0.418400     6
     CT2      CT2      NH1        C     9     0.000000     7.531200     1 
     CT2      NH1        C      CP1     9     0.000000     6.694400     1 
     CT2      NH1        C      CP1     9   180.000000    10.460000     2 
     CT2      NH1        C      CT1     9     0.000000     6.694400     1 
     CT2      NH1        C      CT1     9   180.000000    10.460000     2 
     CT3        C        N      CP1     9   180.000000    11.506000     2 
     CT3        C        N      CP1     9     0.000000     1.255200     4 
     CT3        C        N      CP3     9   180.000000    11.506000     2 
     CT3        C        N      CP3     9     0.000000     1.255200     4 
     CT3        C      NH1      CT1     9     0.000000     6.694400     1 
     CT3        C      NH1      CT1     9   180.000000    10.460000     2 
     CT3        C      NH1      CT2     9     0.000000     6.694400     1 
     CT3        C      NH1      CT2     9   180.000000    10.460000     2 
     CT3        C      NH1      CT3     9     0.000000     6.694400     1 
     CT3        C      NH1      CT3     9   180.000000    10.460000     2 
     CT3      CT1      NH1        C     9     0.000000     7.531200     1 
     CT3      NH1        C      CP1     9     0.000000     6.694400     1 
     CT3      NH1        C      CP1     9   180.000000    10.460000     2 
     CT3      NH1        C      CT1     9     0.000000     6.694400     1 
     CT3      NH1        C      CT1     9   180.000000    10.460000     2 
       H      NH1        C      CP1     9   180.000000    10.460000     2 
       H      NH1        C      CT1     9   180.000000    10.460000     2 
       H      NH1        C      CT2     9   180.000000    10.460000     2 
       H      NH1        C      CT3     9   180.000000    10.460000     2 
       H      NH1      CT1        C     9     0.000000     0.000000     1 
       H      NH1      CT1       CC     9     0.000000     0.000000     1 
       H      NH1      CT1      CT1     9     0.000000     0.000000     1 
       H      NH1      CT1      CT2     9     0.000000     0.000000     1 
       H      NH1      CT1      CT3     9     0.000000     0.000000     1 
       H      NH1      CT2        C     9     0.000000     0.000000     1 
       H      NH1      CT2       CC     9     0.000000     0.000000     1 
       H      NH1      CT2      CT2     9     0.000000     0.000000     1 
       H      NH1      CT2      CT3     9     0.000000     0.000000     1 
     HA2      CP3        N        C     9   180.000000     0.000000     3 
     HA2      CP3        N      CP1     9     0.000000     0.418400     3 
     HA2      CT2      NH1        C     9     0.000000     0.000000     3 
     HA2      CT2      NH1        H     9     0.000000     0.000000     3 
     HA3      CT3      NH1        C     9     0.000000     0.000000     3 
     HA3      CT3      NH1        H     9     0.000000     0.000000     3 
     HB1      CP1        N        C     9     0.000000     3.347200     3 
     HB1      CP1        N      CP3     9     0.000000     0.418400     3 
     HB1      CT1      NH1        C     9     0.000000     0.000000     1 
     HB1      CT1      NH1        H     9     0.000000     0.000000     1 
     HB2      CT2      NH1        C     9     0.000000     0.000000     1 
     HB2      CT2      NH1        H     9     0.000000     0.000000     1 
       N        C      CP1      CP2     9     0.000000     1.673600     1 
       N        C      CP1      CP2     9     0.000000     2.510400     2 
       N        C      CP1      HB1     9   180.000000     1.673600     1 
       N        C      CP1      HB1     9     0.000000     2.510400     2 
       N        C      CP1        N     9     0.000000     1.255200     1 
       N        C      CP1        N     9     0.000000    -1.255200     4 
       N        C      CT1      CT1     9     0.000000     0.000000     1 
       N        C      CT1      CT2     9     0.000000     0.000000     1 
       N        C      CT1      CT3     9     0.000000     0.000000     1 
       N        C      CT1      HB1     9     0.000000     0.000000     1 
       N        C      CT2      HB2     9     0.000000     0.000000     1 
       N        C      CT3      HA3     9     0.000000     0.000000     1 
     NH1        C      CP1      CP2     9     0.000000     1.673600     1 
     NH1        C      CP1      CP2     9     0.000000     2.510400     2 
     NH1        C      CP1      HB1     9   180.000000     1.673600     1 
     NH1        C      CP1      HB1     9     0.000000     2.510400     2 
     NH1        C      CP1        N     9     0.000000     1.255200     1 
     NH1        C      CP1        N     9     0.000000    -1.255200     4 
     NH1        C      CT1      CT1     9     0.000000     0.000000     1 
     NH1        C      CT1      CT2     9     0.000000     0.000000     1 
     NH1        C      CT1      CT3     9     0.000000     0.000000     1 
     NH1        C      CT1      HB1     9     0.000000     0.000000     1 
     NH1        C      CT1      NH1     9     0.000000     2.510400     1 
     NH1        C      CT2      CT2     9     0.000000     0.000000     1 
     NH1        C      CT2      HA2     9     0.000000     0.000000     3 
     NH1        C      CT2      HB2     9     0.000000     0.000000     1 
     NH1        C      CT2      NH1     9     0.000000     2.510400     1 
     NH1        C      CT3      HA3     9     0.000000     0.000000     3 
     NH1      CT1        C        N     9     0.000000     1.673600     1 
     NH1      CT2        C        N     9     0.000000     1.673600     1 
     NH3      CT1        C        N     9     0.000000     1.673600     1 
     NH3      CT1        C      NH1     9     0.000000     2.510400     1 
     NH3      CT2        C        N     9     0.000000     1.673600     1 
     NH3      CT2        C      NH1     9     0.000000     4.184000     1 
       O        C      CP1      CP2     9   180.000000     1.673600     1 
       O        C      CP1      CP2     9     0.000000     2.510400     2 
       O        C      CP1      HB1     9     0.000000     1.673600     1 
       O        C      CP1      HB1     9     0.000000     2.510400     2 
       O        C      CP1        N     9     0.000000    -1.255200     4 
       O        C      CT1      CT1     9     0.000000     5.857600     1 
       O        C      CT1      CT2     9     0.000000     5.857600     1 
       O        C      CT1      CT3     9     0.000000     5.857600     1 
       O        C      CT1      HB1     9     0.000000     0.000000     1 
       O        C      CT1      NH1     9     0.000000     0.000000     1 
       O        C      CT1      NH3     9     0.000000     0.000000     1 
       O        C      CT2      CT2     9     0.000000     5.857600     1 
       O        C      CT2      HA2     9   180.000000     0.000000     3 
       O        C      CT2      HB2     9     0.000000     0.000000     1 
       O        C      CT2      NH1     9     0.000000     0.000000     1 
       O        C      CT2      NH3     9     0.000000     0.000000     1 
       O        C      CT3      HA3     9   180.000000     0.000000     3 
       O        C        N      CP1     9   180.000000    11.506000     2 
       O        C        N      CP1     9     0.000000     1.255200     4 
       O        C        N      CP3     9   180.000000    11.506000     2 
       O        C        N      CP3     9     0.000000     1.255200     4 
       O        C      NH1      CT1     9   180.000000    10.460000     2 
       O        C      NH1      CT2     9   180.000000    10.460000     2 
       O        C      NH1      CT3     9   180.000000    10.460000     2 
       O        C      NH1        H     9   180.000000    10.460000     2 
       O       CC      CP1      CP2     9   180.000000     1.673600     1 
       O       CC      CP1      CP2     9     0.000000     2.510400     2 
       O       CC      CP1      HB1     9     0.000000     1.673600     1 
       O       CC      CP1      HB1     9     0.000000     2.510400     2 
       O       CC      CP1        N     9     0.000000    -1.255200     4 
       O       CC      CT2      HA2     9   180.000000     0.000000     3 
      OC       CC      CP1      CP2     9     0.000000     0.669440     3 
      OC       CC      CP1      HB1     9     0.000000     0.669440     3 
      OC       CC      CP1        N     9     0.000000     0.669440     3 
      OC       CC      CT1      NH3     9   180.000000    13.388800     2 
      OC       CC      CT2      NH3     9   180.000000    13.388800     2 
     HB1      CT1      CT1      CT3     9     0.000000     0.836800     3 
     NH1      CT1      CT2      HA2     9     0.000000     0.836800     3 
     HB1      CT1      CT2      HA2     9     0.000000     0.836800     3 
     HB1      CT1      CT2      CT2     9     0.000000     0.836800     3 
     HA2      CT2      CT1        C     9     0.000000     0.836800     3 
     CT1      CT2      CT2      HA2     9     0.000000     0.794960     3 
     HA2      CT2      CT2      HA2     9     0.000000     0.794960     3 
     HA2      CT2      CT2       CC     9     0.000000     0.794960     3 
     CT2      CT2      CT2      HA2     9     0.000000     0.794960     3 
     CT2      CT2      CT2      NC2     9     0.000000     0.794960     3 
     CT2      CT2      NC2       HC     9   180.000000     0.000000     6 
     CT2      CT2      NC2        C     9   180.000000     0.000000     6 
     HA2      CT2      CT2      NC2     9     0.000000     0.794960     3 
     CT2      NC2        C      NC2     9   180.000000     9.414000     2 
     HA2      CT2      NC2       HC     9   180.000000     0.000000     6 
     HA2      CT2      NC2        C     9   180.000000     0.000000     6 
     NC2        C      NC2       HC     9   180.000000     9.414000     2 
     HB1      CT1      CT2       CC     9     0.000000     0.836800     3 
     HA2      CT2       CC       OC     9   180.000000     0.209200     6 
     CT1      CT1      CT3      HA3     9     0.000000     0.836800     3 
     CT1      CT1      CT2      HA2     9     0.000000     0.836800     3 
     HB1      CT1      CT1      CT2     9     0.000000     0.836800     3 
     CT1      CT2      CT3      HA3     9     0.000000     0.669440     3 
     CT3      CT1      CT2      HA2     9     0.000000     0.836800     3 
     CT3      CT1      CT2      CT3     9     0.000000     0.836800     3 
     HA3      CT3      CT1      CT2     9     0.000000     0.836800     3 
     HA2      CT2      CT3      HA3     9     0.000000     0.669440     3 
     HB1      CT1      CT2      CT1     9     0.000000     0.836800     3 
     CT3      CT1      CT3      HA3     9     0.000000     0.836800     3 
     CT2      CT2      CT2      NH3     9     0.000000     0.794960     3 
     CT2      CT2      NH3       HC     9     0.000000     0.418400     3 
     HA2      CT2      CT2      NH3     9     0.000000     0.794960     3 
     HA2      CT2      NH3       HC     9     0.000000     0.418400     3 
     CT2      CT2       CC        O     9   180.000000     0.209200     6 
     CT2      CT2       CC       OC     9   180.000000     0.209200     6 
       C      CT1      CT2      CT2     9   180.000000     1.464400     1 ; 
       C      CT1      CT2      CT2     9   180.000000     1.757280     2 ; 
       C      CT1      CT2      CT2     9   180.000000     7.991440     3 ; 
     CT2      CT2      CT1      NH1     9   180.000000     3.681920     1 ; 
     CT2      CT2      CT1      NH1     9   180.000000     0.000000     2 ; 
     CT2      CT2      CT1      NH1     9     0.000000     7.949600     3 ; 
      CC      CT2      CT2      CT1     9   180.000000     7.698560     1 ; 
      CC      CT2      CT2      CT1     9   180.000000     3.514560     2 ; 
      CC      CT2      CT2      CT1     9   180.000000     1.631760     3 ; 
     CT1      CT2      CT2      CT2     9   180.000000     2.635920     1 ; 
     CT1      CT2      CT2      CT2     9     0.000000     0.041840     2 ; 
     CT1      CT2      CT2      CT2     9     0.000000     0.627600     3 ; 
       C      CT1      CT2       CC     9   180.000000     5.899440     1 ; 
       C      CT1      CT2       CC     9   180.000000     5.397360     2 ; 
       C      CT1      CT2       CC     9   180.000000     2.468560     3 ; 
      CC      CT2      CT1      NH1     9   180.000000     1.171520     1 ; 
      CC      CT2      CT1      NH1     9   180.000000     2.092000     2 ; 
      CC      CT2      CT1      NH1     9     0.000000     1.589920     3 ; 
     CT1      CT2       CC        O     9   180.000000     1.757280     1 ; 
     CT1      CT2       CC        O     9   180.000000     0.627600     2 ; 
     CT1      CT2       CC        O     9   180.000000     3.974800     3 ; 
     CT1      CT1      CT2      CT3     9   180.000000     1.589920     1 ; 
     CT1      CT1      CT2      CT3     9   180.000000     0.543920     2 ; 
     CT1      CT1      CT2      CT3     9   180.000000     1.213360     3 ; 
       C      CT1      CT1      CT2     9   180.000000     0.418400     1 ; 
       C      CT1      CT1      CT2     9   180.000000     2.175680     2 ; 
       C      CT1      CT1      CT2     9   180.000000     1.213360     3 ; 
     CT2      CT1      CT1      NH1     9   180.000000     0.502080     1 ; 
     CT2      CT1      CT1      NH1     9   180.000000     1.506240     2 ; 
     CT2      CT1      CT1      NH1     9     0.000000     1.715440     3 ; 
     CT1      CT2      CT1      CT3     9     0.000000     0.209200     1 ; 
     CT1      CT2      CT1      CT3     9   180.000000     0.418400     2 ; 
     CT1      CT2      CT1      CT3     9   180.000000     0.041840     3 ; 
       C      CT1      CT2      CT1     9   180.000000     1.338880     1 ; 
       C      CT1      CT2      CT1     9   180.000000     2.552240     2 ; 
       C      CT1      CT2      CT1     9   180.000000     3.012480     3 ; 
     CT1      CT2      CT1      NH1     9   180.000000     2.008320     1 ; 
     CT1      CT2      CT1      NH1     9   180.000000     1.757280     2 ; 
     CT1      CT2      CT1      NH1     9     0.000000     2.719600     3 ; 
       C      CT1      CT1      CT3     9   180.000000     0.585760     1 ; 
       C      CT1      CT1      CT3     9   180.000000     1.087840     2 ; 
       C      CT1      CT1      CT3     9   180.000000     1.380720     3 ; 
     CT3      CT1      CT1      NH1     9     0.000000     0.753120     1 ; 
     CT3      CT1      CT1      NH1     9     0.000000     0.251040     2 ; 
     CT3      CT1      CT1      NH1     9     0.000000     2.468560     3 ; 
     NH1      CT1      CT2       OC     9     0.000000     0.836800     3 
     NH3      CT1      CT2       OC     9     0.000000     0.836800     3 
       C      CT1      CT2       OC     9     0.000000     0.836800     3 
      CC      CT1      CT2       OC     9     0.000000     0.836800     3 
     HB1      CT1      CT2       OC     9     0.000000     0.836800     3 

       X        C      NC2        X     9   180.000000     9.414000     2 
       X      CP1        C        X     9   180.000000     0.000000     6 
       X      CP1       CC        X     9   180.000000     0.000000     6 
       X      CP1      CP2        X     9     0.000000     0.585760     3 
       X      CP2      CP2        X     9     0.000000     0.669440     3 
       X      CP3      CP2        X     9     0.000000     0.585760     3 
       X      CT1       CC        X     9   180.000000     0.209200     6 
       X      CT1      CT1        X     9     0.000000     0.836800     3 
       X      CT1      CT2        X     9     0.000000     0.836800     3 
       X      CT1      CT3        X     9     0.000000     0.836800     3 
       X      CT1      NH3        X     9     0.000000     0.418400     3 
       X      CT2       CC        X     9   180.000000     0.209200     6 
       X      CT2      CT2        X     9     0.000000     0.794960     3 
       X      CT2      CT3        X     9     0.000000     0.669440     3 
       X      CT2      NC2        X     9   180.000000     0.000000     6 
       X      CT2      NH3        X     9     0.000000     0.418400     3 
       X      CT3       CC        X     9   180.000000     0.209200     6 
       X      CT3      CT3        X     9     0.000000     0.638060     3 
       X      CT3      NC2        X     9   180.000000     0.000000     6 
       X      CT3      NH3        X     9     0.000000     0.376560     3 

       N        C      CP1      CP3     2     0.000000     0.000000  
       C       HC       HC      NC2     2     0.000000     0.000000  ; 
       O        N      CT2       CC     2     0.000000  1004.160000  

     NC2        X        X        C     2     0.000000   376.560000  
     NC2        X        X       HC     2     0.000000   -16.736000  ; 
     NH1        X        X        H     2     0.000000   167.360000  
       O        X        X        C     2     0.000000  1004.160000  
      OC        X        X       CC     2     0.000000   803.328000  
      CC        X        X      CT1     2     0.000000   803.328000  
      CC        X        X      CT2     2     0.000000   803.328000  
      CC        X        X      CT3     2     0.000000   803.328000  

[ moleculetype ]
; Name            nrexcl
Protein             3

[ atoms ]
;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
; residue   1 ALA rtp ALA  q +1.0
     1        NH3      1    ALA      N      1       -0.3     14.007
     2         HC      1    ALA     H1      2       0.33      1.008
     3         HC      1    ALA     H2      3       0.33      1.008
     4         HC      1    ALA     H3      4       0.33      1.008
     5        CT1      1    ALA     CA      5       0.21     12.011
     6        HB1      1    ALA     HA      5        0.1      1.008
     7        CT3      1    ALA     CB      6      -0.27     12.011
     8        HA3      1    ALA    HB1      6       0.09      1.008
     9        HA3      1    ALA    HB2      6       0.09      1.008
    10        HA3      1    ALA    HB3      6       0.09      1.008
    11          C      1    ALA      C      7       0.51     12.011
    12          O      1    ALA      O      7      -0.51    15.9994 
; residue   2 PRO rtp PRO  q  0.0
    13          N      2    PRO      N      8      -0.29     14.007
    14        CP3      2    PRO     CD      8          0     12.011
    15        HA2      2    PRO    HD1      8       0.09      1.008
    16        HA2      2    PRO    HD2      8       0.09      1.008
    17        CP1      2    PRO     CA      8       0.02     12.011
    18        HB1      2    PRO     HA      8       0.09      1.008
    19        CP2      2    PRO     CB      9      -0.18     12.011
    20        HA2      2    PRO    HB1      9       0.09      1.008
    21        HA2      2    PRO    HB2      9       0.09      1.008
    22        CP2      2    PRO     CG     10      -0.18     12.011
    23        HA2      2    PRO    HG1     10       0.09      1.008
    24        HA2      2    PRO    HG2     10       0.09      1.008
    25          C      2    PRO      C     11       0.51     12.011
    26          O      2    PRO      O     11      -0.51    15.9994
; residue   3 GLY rtp GLY  q  0.0
    27        NH1      3    GLY      N     12      -0.47     14.007
    28          H      3    GLY     HN     12       0.31      1.008
    29        CT2      3    GLY     CA     12      -0.02     12.011
    30        HB2      3    GLY    HA1     12       0.09      1.008
    31        HB2      3    GLY    HA2     12       0.09      1.008
    32          C      3    GLY      C     13       0.51     12.011
    33          O      3    GLY      O     13      -0.51    15.9994
; residue   4 ARG rtp ARG  q  0.0
    34        NH1      4    ARG      N     14      -0.47     14.007
    35          H      4    ARG     HN     14       0.31      1.008
    36        CT1      4    ARG     CA     14       0.07     12.011
    37        HB1      4    ARG     HA     14       0.09      1.008
    38        CT2      4    ARG     CB     15      -0.18     12.011
    39        HA2      4    ARG    HB1     15       0.09      1.008
    40        HA2      4    ARG    HB2     15       0.09      1.008
    41        CT2      4    ARG     CG     16      -0.18     12.011
    42        HA2      4    ARG    HG1     16       0.09      1.008
    43        HA2      4    ARG    HG2     16       0.09      1.008
    44        CT2      4    ARG     CD     17        0.2     12.011
    45        HA2      4    ARG    HD1     17       0.09      1.008
    46        HA2      4    ARG    HD2     17       0.09      1.008
    47        NC2      4    ARG     NE     17       -0.7     14.007
    48         HC      4    ARG     HE     17       0.44      1.008
    49          C      4    ARG     CZ     17       0.64     12.011
    50        NC2      4    ARG    NH1     17       -0.8     14.007
    51         HC      4    ARG   HH11     17       0.46      1.008
    52         HC      4    ARG   HH12     17       0.46      1.008
    53        NC2      4    ARG    NH2     17       -0.8     14.007
    54         HC      4    ARG   HH21     17       0.46      1.008
    55         HC      4    ARG   HH22     17       0.46      1.008
    56         CC      4    ARG      C     18       0.34     12.011
    57         OC      4    ARG    OT1     19      -0.67    15.9994
    58         OC      4    ARG    OT2     20      -0.67    15.9994

[ bonds ]
;  ai    aj funct            c0            c1            c2            c3
    1     2     1 
    1     3     1 
    1     4     1 
    1     5     1 
    5     6     1 
    5     7     1 
    5    11     1 
    7     8     1 
    7     9     1 
    7    10     1 
   11    12     1 
   11    13     1 
   13    14     1 
   13    17     1 
   14    15     1 
   14    16     1 
   14    22     1 
   17    18     1 
   17    19     1 
   17    25     1 
   19    20     1 
   19    21     1 
   19    22     1 
   22    23     1 
   22    24     1 
   25    26     1 
   25    27     1 
   27    28     1 
   27    29     1 
   29    30     1 
   29    31     1 
   29    32     1 
   32    33     1 
   32    34     1 
   34    35     1 
   34    36     1 
   36    37     1 
   36    38     1 
   36    56     1 
   38    39     1 
   38    40     1 
   38    41     1 
   41    42     1 
   41    43     1 
   41    44     1 
   44    45     1 
   44    46     1 
   44    47     1 
   47    48     1 
   47    49     1 
   49    50     1 
   49    53     1 
   50    51     1 
   50    52     1 
   53    54     1 
   53    55     1 
   56    57     1 
   56    58     1 

[ pairs ]
;  ai    aj funct            c0            c1            c2            c3
    1     8     1 
    1     9     1 
    1    10     1 
    1    12     1 
    1    13     1 
    2     6     1 
    2     7     1 
    2    11     1 
    3     6     1 
    3     7     1 
    3    11     1 
    4     6     1 
    4     7     1 
    4    11     1 
    5    14     1 
    5    17     1 
    6     8     1 
    6     9     1 
    6    10     1 
    6    12     1 
    6    13     1 
    7    12     1 
    7    13     1 
    8    11     1 
    9    11     1 
   10    11     1 
   11    15     1 
   11    16     1 
   11    18     1 
   11    19     1 
   11    22     1 
   11    25     1 
   12    14     1 
   12    17     1 
   13    20     1 
   13    21     1 
   13    23     1 
   13    24     1 
   13    26     1 
   13    27     1 
   14    18     1 
   14    20     1 
   14    21     1 
   14    25     1 
   15    17     1 
   15    19     1 
   15    23     1 
   15    24     1 
   16    17     1 
   16    19     1 
   16    23     1 
   16    24     1 
   17    23     1 
   17    24     1 
   17    28     1 
   17    29     1 
   18    20     1 
   18    21     1 
   18    22     1 
   18    26     1 
   18    27     1 
   19    26     1 
   19    27     1 
   20    23     1 
   20    24     1 
   20    25     1 
   21    23     1 
   21    24     1 
   21    25     1 
   22    25     1 
   25    30     1 
   25    31     1 
   25    32     1 
   26    28     1 
   26    29     1 
   27    33     1 
   27    34     1 
   28    30     1 
   28    31     1 
   28    32     1 
   29    35     1 
   29    36     1 
   30    33     1 
   30    34     1 
   31    33     1 
   31    34     1 
   32    37     1 
   32    38     1 
   32    56     1 
   33    35     1 
   33    36     1 
   34    39     1 
   34    40     1 
   34    41     1 
   34    57     1 
   34    58     1 
   35    37     1 
   35    38     1 
   35    56     1 
   36    42     1 
   36    43     1 
   36    44     1 
   37    39     1 
   37    40     1 
   37    41     1 
   37    57     1 
   37    58     1 
   38    45     1 
   38    46     1 
   38    47     1 
   38    57     1 
   38    58     1 
   39    42     1 
   39    43     1 
   39    44     1 
   39    56     1 
   40    42     1 
   40    43     1 
   40    44     1 
   40    56     1 
   41    48     1 
   41    49     1 
   41    56     1 
   42    45     1 
   42    46     1 
   42    47     1 
   43    45     1 
   43    46     1 
   43    47     1 
   44    50     1 
   44    53     1 
   45    48     1 
   45    49     1 
   46    48     1 
   46    49     1 
   47    51     1 
   47    52     1 
   47    54     1 
   47    55     1 
   48    50     1 
   48    53     1 
   50    54     1 
   50    55     1 
   51    53     1 
   52    53     1 

[ angles ]
;  ai    aj    ak funct            c0            c1            c2            c3
    2     1     3     5 
    2     1     4     5 
    2     1     5     5 
    3     1     4     5 
    3     1     5     5 
    4     1     5     5 
    1     5     6     5 
    1     5     7     5 
    1     5    11     5 
    6     5     7     5 
    6     5    11     5 
    7     5    11     5 
    5     7     8     5 
    5     7     9     5 
    5     7    10     5 
    8     7     9     5 
    8     7    10     5 
    9     7    10     5 
    5    11    12     5 
    5    11    13     5 
   12    11    13     5 
   11    13    14     5 
   11    13    17     5 
   14    13    17     5 
   13    14    15     5 
   13    14    16     5 
   13    14    22     5 
   15    14    16     5 
   15    14    22     5 
   16    14    22     5 
   13    17    18     5 
   13    17    19     5 
   13    17    25     5 
   18    17    19     5 
   18    17    25     5 
   19    17    25     5 
   17    19    20     5 
   17    19    21     5 
   17    19    22     5 
   20    19    21     5 
   20    19    22     5 
   21    19    22     5 
   14    22    19     5 
   14    22    23     5 
   14    22    24     5 
   19    22    23     5 
   19    22    24     5 
   23    22    24     5 
   17    25    26     5 
   17    25    27     5 
   26    25    27     5 
   25    27    28     5 
   25    27    29     5 
   28    27    29     5 
   27    29    30     5 
   27    29    31     5 
   27    29    32     5 
   30    29    31     5 
   30    29    32     5 
   31    29    32     5 
   29    32    33     5 
   29    32    34     5 
   33    32    34     5 
   32    34    35     5 
   32    34    36     5 
   35    34    36     5 
   34    36    37     5 
   34    36    38     5 
   34    36    56     5 
   37    36    38     5 
   37    36    56     5 
   38    36    56     5 
   36    38    39     5 
   36    38    40     5 
   36    38    41     5 
   39    38    40     5 
   39    38    41     5 
   40    38    41     5 
   38    41    42     5 
   38    41    43     5 
   38    41    44     5 
   42    41    43     5 
   42    41    44     5 
   43    41    44     5 
   41    44    45     5 
   41    44    46     5 
   41    44    47     5 
   45    44    46     5 
   45    44    47     5 
   46    44    47     5 
   44    47    48     5 
   44    47    49     5 
   48    47    49     5 
   47    49    50     5 
   47    49    53     5 
   50    49    53     5 
   49    50    51     5 
   49    50    52     5 
   51    50    52     5 
   49    53    54     5 
   49    53    55     5 
   54    53    55     5 
   36    56    57     5 
   36    56    58     5 
   57    56    58     5 

[ dihedrals ]
;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
    2     1     5     6     9 
    2     1     5     7     9 
    2     1     5    11     9 
    3     1     5     6     9 
    3     1     5     7     9 
    3     1     5    11     9 
    4     1     5     6     9 
    4     1     5     7     9 
    4     1     5    11     9 
    1     5     7     8     9 
    1     5     7     9     9 
    1     5     7    10     9 
    6     5     7     8     9 
    6     5     7     9     9 
    6     5     7    10     9 
   11     5     7     8     9 
   11     5     7     9     9 
   11     5     7    10     9 
    1     5    11    12     9 
    1     5    11    13     9 
    6     5    11    12     9 
    6     5    11    13     9 
    7     5    11    12     9 
    7     5    11    13     9 
    5    11    13    14     9 
    5    11    13    17     9 
   12    11    13    14     9 
   12    11    13    17     9 
   11    13    14    15     9 
   11    13    14    16     9 
   11    13    14    22     9 
   17    13    14    15     9 
   17    13    14    16     9 
   17    13    14    22     9 
   11    13    17    18     9 
   11    13    17    19     9 
   11    13    17    25     9 
   14    13    17    18     9 
   14    13    17    19     9 
   14    13    17    25     9 
   13    14    22    19     9 
   13    14    22    23     9 
   13    14    22    24     9 
   15    14    22    19     9 
   15    14    22    23     9 
   15    14    22    24     9 
   16    14    22    19     9 
   16    14    22    23     9 
   16    14    22    24     9 
   13    17    19    20     9 
   13    17    19    21     9 
   13    17    19    22     9 
   18    17    19    20     9 
   18    17    19    21     9 
   18    17    19    22     9 
   25    17    19    20     9 
   25    17    19    21     9 
   25    17    19    22     9 
   13    17    25    26     9 
   13    17    25    27     9 
   18    17    25    26     9 
   18    17    25    27     9 
   19    17    25    26     9 
   19    17    25    27     9 
   17    19    22    14     9 
   17    19    22    23     9 
   17    19    22    24     9 
   20    19    22    14     9 
   20    19    22    23     9 
   20    19    22    24     9 
   21    19    22    14     9 
   21    19    22    23     9 
   21    19    22    24     9 
   17    25    27    28     9 
   17    25    27    29     9 
   26    25    27    28     9 
   26    25    27    29     9 
   25    27    29    30     9 
   25    27    29    31     9 
   25    27    29    32     9 
   28    27    29    30     9 
   28    27    29    31     9 
   28    27    29    32     9 
   27    29    32    33     9 
   27    29    32    34     9 
   30    29    32    33     9 
   30    29    32    34     9 
   31    29    32    33     9 
   31    29    32    34     9 
   29    32    34    35     9 
   29    32    34    36     9 
   33    32    34    35     9 
   33    32    34    36     9 
   32    34    36    37     9 
   32    34    36    38     9 
   32    34    36    56     9 
   35    34    36    37     9 
   35    34    36    38     9 
   35    34    36    56     9 
   34    36    38    39     9 
   34    36    38    40     9 
   34    36    38    41     9 
   37    36    38    39     9 
   37    36    38    40     9 
   37    36    38    41     9 
   56    36    38    39     9 
   56    36    38    40     9 
   56    36    38    41     9 
   34    36    56    57     9 
   34    36    56    58     9 
   37    36    56    57     9 
   37    36    56    58     9 
   38    36    56    57     9 
   38    36    56    58     9 
   36    38    41    42     9 
   36    38    41    43     9 
   36    38    41    44     9 
   39    38    41    42     9 
   39    38    41    43     9 
   39    38    41    44     9 
   40    38    41    42     9 
   40    38    41    43     9 
   40    38    41    44     9 
   38    41    44    45     9 
   38    41    44    46     9 
   38    41    44    47     9 
   42    41    44    45     9 
   42    41    44    46     9 
   42    41    44    47     9 
   43    41    44    45     9 
   43    41    44    46     9 
   43    41    44    47     9 
   41    44    47    48     9 
   41    44    47    49     9 
   45    44    47    48     9 
   45    44    47    49     9 
   46    44    47    48     9 
   46    44    47    49     9 
   44    47    49    50     9 
   44    47    49    53     9 
   48    47    49    50     9 
   48    47    49    53     9 
   47    49    50    51     9 
   47    49    50    52     9 
   53    49    50    51     9 
   53    49    50    52     9 
   47    49    53    54     9 
   47    49    53    55     9 
   50    49    53    54     9 
   50    49    53    55     9 

[ dihedrals ]
;  ai    aj    ak    al funct            c0            c1            c2            c3
   11     5    13    12     2 
   13    11    17    14     2 
   25    17    27    26     2 
   27    25    29    28     2 
   32    29    34    33     2 
   34    32    36    35     2 
   47    53    50    49     2 
   49    52    51    50     2 
   49    55    54    53     2 
   56    36    58    57     2 

[ system ]
; Name
Protein

[ molecules ]
; Compound        #mols
Protein             1