[ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 1 yes 1.0 1.0 [ atomtypes ] H 1 1.008000 0.000 A 3.1539699e-09 1.292128e-17 HA 1 1.008000 0.000 A 6.2325807e-05 1.055022e-08 HA2 1 1.008000 0.000 A 0.00010541668 1.952936e-08 HA3 1 1.008000 0.000 A 7.4411777e-05 1.378543e-08 HB1 1 1.008000 0.000 A 6.2325807e-05 1.055022e-08 HB2 1 1.008000 0.000 A 8.681374e-05 1.608301e-08 HC 1 1.008000 0.000 A 3.1539699e-09 1.292128e-17 C 6 12.011000 0.000 A 0.0037702861 7.721546e-06 CC 6 12.011000 0.000 A 0.002399273 4.913711e-06 CP1 6 12.011000 0.000 A 0.0014849781 6.588073e-06 CP2 6 12.011000 0.000 A 0.0031183144 1.056393e-05 CP3 6 12.011000 0.000 A 0.0031183144 1.056393e-05 CT1 6 12.011000 0.000 A 0.0010968105 2.246268e-06 CT2 6 12.011000 0.000 A 0.0019777255 4.173422e-06 CT3 6 12.011000 0.000 A 0.0030107677 6.943976e-06 N 7 14.007000 0.000 A 0.0042939997 5.508614e-06 NC2 7 14.007000 0.000 A 0.0042939997 5.508614e-06 NH1 7 14.007000 0.000 A 0.0042939997 5.508614e-06 NH3 7 14.007000 0.000 A 0.0042939997 5.508614e-06 O 8 15.999400 0.000 A 0.0015512308 1.198174e-06 OC 8 15.999400 0.000 A 0.0015512308 1.198174e-06 [ pairtypes ] C CP1 1 0.00097657512 1.718159e-06 C CP2 1 0.00097657512 1.718159e-06 C CP3 1 0.00097657512 1.718159e-06 C CT1 1 0.00097657512 1.718159e-06 C CT2 1 0.00097657512 1.718159e-06 C CT3 1 0.00097657512 1.718159e-06 C N 1 9.0382092e-05 1.471691e-07 C NH1 1 0.0024842948 2.486241e-06 C O 1 0.0014851904 1.147164e-06 CC CP1 1 0.00077903745 1.370617e-06 CC CP2 1 0.00077903745 1.370617e-06 CC CP3 1 0.00077903745 1.370617e-06 CC CT1 1 0.00077903745 1.370617e-06 CC CT2 1 0.00077903745 1.370617e-06 CC CT3 1 0.00077903745 1.370617e-06 CC N 1 7.2099967e-05 1.174004e-07 CC NH1 1 0.0019817817 1.983334e-06 CC O 1 0.0011847721 9.151206e-07 CP1 CP1 1 0.00025195516 3.793105e-07 CP1 CP2 1 0.00025195516 3.793105e-07 CP1 CP3 1 0.00025195516 3.793105e-07 CP1 CT1 1 0.00025195516 3.793105e-07 CP1 CT2 1 0.00025195516 3.793105e-07 CP1 CT3 1 0.00025195516 3.793105e-07 CP1 H 1 1.6502168e-05 7.586674e-10 CP1 HA2 1 0.00017849711 1.032455e-07 CP1 HA3 1 0.00014996757 8.67436e-08 CP1 HB1 1 0.00013834652 7.710339e-08 CP1 HB2 1 0.00016198349 9.369379e-08 CP1 HC 1 1.6502168e-05 7.586674e-10 CP1 N 1 2.3270691e-05 3.23569e-08 CP1 NC2 1 0.0010406969 1.447044e-06 CP1 NH1 1 0.00063103179 5.320296e-07 CP1 NH3 1 0.0010406969 1.447044e-06 CP1 O 1 0.0003743656 2.417406e-07 CP1 OC 1 0.00063099701 6.867716e-07 CP2 CP2 1 0.00025195516 3.793105e-07 CP2 CP3 1 0.00025195516 3.793105e-07 CP2 CT1 1 0.00025195516 3.793105e-07 CP2 CT2 1 0.00025195516 3.793105e-07 CP2 CT3 1 0.00025195516 3.793105e-07 CP2 H 1 1.6502168e-05 7.586674e-10 CP2 HA2 1 0.00017849711 1.032455e-07 CP2 HA3 1 0.00014996757 8.67436e-08 CP2 HB1 1 0.00013834652 7.710339e-08 CP2 HB2 1 0.00016198349 9.369379e-08 CP2 HC 1 1.6502168e-05 7.586674e-10 CP2 N 1 2.3270691e-05 3.23569e-08 CP2 NC2 1 0.0010406969 1.447044e-06 CP2 NH1 1 0.00063103179 5.320296e-07 CP2 NH3 1 0.0010406969 1.447044e-06 CP2 O 1 0.0003743656 2.417406e-07 CP2 OC 1 0.00063099701 6.867716e-07 CP3 CP3 1 0.00025195516 3.793105e-07 CP3 CT1 1 0.00025195516 3.793105e-07 CP3 CT2 1 0.00025195516 3.793105e-07 CP3 CT3 1 0.00025195516 3.793105e-07 CP3 H 1 1.6502168e-05 7.586674e-10 CP3 HA2 1 0.00017849711 1.032455e-07 CP3 HA3 1 0.00014996757 8.67436e-08 CP3 HB1 1 0.00013834652 7.710339e-08 CP3 HB2 1 0.00016198349 9.369379e-08 CP3 HC 1 1.6502168e-05 7.586674e-10 CP3 N 1 2.3270691e-05 3.23569e-08 CP3 NC2 1 0.0010406969 1.447044e-06 CP3 NH1 1 0.00063103179 5.320296e-07 CP3 NH3 1 0.0010406969 1.447044e-06 CP3 O 1 0.0003743656 2.417406e-07 CP3 OC 1 0.00063099701 6.867716e-07 CT1 CT1 1 0.00025195516 3.793105e-07 CT1 CT2 1 0.00025195516 3.793105e-07 CT1 CT3 1 0.00025195516 3.793105e-07 CT1 H 1 1.6502168e-05 7.586674e-10 CT1 HA2 1 0.00017849711 1.032455e-07 CT1 HA3 1 0.00014996757 8.67436e-08 CT1 HB1 1 0.00013834652 7.710339e-08 CT1 HB2 1 0.00016198349 9.369379e-08 CT1 HC 1 1.6502168e-05 7.586674e-10 CT1 N 1 2.3270691e-05 3.23569e-08 CT1 NC2 1 0.0010406969 1.447044e-06 CT1 NH1 1 0.00063103179 5.320296e-07 CT1 NH3 1 0.0010406969 1.447044e-06 CT1 O 1 0.0003743656 2.417406e-07 CT1 OC 1 0.00063099701 6.867716e-07 CT2 CT2 1 0.00025195516 3.793105e-07 CT2 CT3 1 0.00025195516 3.793105e-07 CT2 H 1 1.6502168e-05 7.586674e-10 CT2 HA2 1 0.00017849711 1.032455e-07 CT2 HA3 1 0.00014996757 8.67436e-08 CT2 HB1 1 0.00013834652 7.710339e-08 CT2 HB2 1 0.00016198349 9.369379e-08 CT2 HC 1 1.6502168e-05 7.586674e-10 CT2 N 1 2.3270691e-05 3.23569e-08 CT2 NC2 1 0.0010406969 1.447044e-06 CT2 NH1 1 0.00063103179 5.320296e-07 CT2 NH3 1 0.0010406969 1.447044e-06 CT2 O 1 0.0003743656 2.417406e-07 CT2 OC 1 0.00063099701 6.867716e-07 CT3 CT3 1 0.00025195516 3.793105e-07 CT3 H 1 1.6502168e-05 7.586674e-10 CT3 HA2 1 0.00017849711 1.032455e-07 CT3 HA3 1 0.00014996757 8.67436e-08 CT3 HB1 1 0.00013834652 7.710339e-08 CT3 HB2 1 0.00016198349 9.369379e-08 CT3 HC 1 1.6502168e-05 7.586674e-10 CT3 N 1 2.3270691e-05 3.23569e-08 CT3 NC2 1 0.0010406969 1.447044e-06 CT3 NH1 1 0.00063103179 5.320296e-07 CT3 NH3 1 0.0010406969 1.447044e-06 CT3 O 1 0.0003743656 2.417406e-07 CT3 OC 1 0.00063099701 6.867716e-07 H N 1 1.4304781e-06 5.700748e-11 H NH1 1 2.5059454e-05 3.911989e-10 H O 1 1.1426402e-05 1.050021e-10 HA2 N 1 1.6259427e-05 8.566814e-09 HA2 NH1 1 0.00040203437 1.171171e-07 HA2 O 1 0.00022618048 4.785513e-08 HA3 N 1 1.3660651e-05 7.197563e-09 HA3 NH1 1 0.00033777643 9.839803e-08 HA3 O 1 0.00019002962 4.020635e-08 HB1 N 1 1.2594722e-05 6.390196e-09 HB1 NH1 1 0.00031019828 8.667638e-08 HB1 O 1 0.00017411535 3.525498e-08 HB2 N 1 1.4755189e-05 7.774257e-09 HB2 NH1 1 0.00036484025 1.06282e-07 HB2 O 1 0.00020525545 4.342782e-08 HC N 1 1.4304781e-06 5.700748e-11 HC NH1 1 2.5059454e-05 3.911989e-10 HC O 1 1.1426402e-05 1.050021e-10 N N 1 2.1469999e-06 2.754307e-09 N NC2 1 9.6016753e-05 1.231764e-07 N NH1 1 5.7810959e-05 4.465331e-08 N NH3 1 9.6016753e-05 1.231764e-07 N O 1 3.4159575e-05 2.012717e-08 N OC 1 5.8020626e-05 5.806608e-08 NC2 NH1 1 0.0025853847 1.996957e-06 NC2 O 1 0.0015276626 9.001142e-07 NC2 OC 1 0.0030004484 3.47229e-06 NH1 NH1 1 0.0014853262 6.591162e-07 NH1 NH3 1 0.0025853847 1.996957e-06 NH1 O 1 0.00085439636 2.815539e-07 NH1 OC 1 0.0015276626 9.001142e-07 NH3 O 1 0.0015276626 9.001142e-07 O O 1 0.00048389497 1.165921e-07 O OC 1 0.0008911957 3.954697e-07 [ 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 [ nonbond_params ] NC2 OC 1 0.0030004484 3.47229e-06 [ 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