1[ bondtypes ] 2; i j func b0 kb 3 CT H0 1 0.10900 284512.0 ; 03GLY changed from 331 bsd on NMA nmodes; AA, SUGARS 4 C C 1 0.1525 259408.0 ; new99 5 C OS 1 0.1323 376560.0 ; new99 6 C H4 1 0.1080 307105.6 ; new99 7 C H5 1 0.1080 307105.6 ; new99 8 CA OH 1 0.1364 376560.0 ; new99 9 CM OS 1 0.1240 401664.0 ; new99 10 Cl CT 1 0.1766 194137.6 ; new99 11 Br CT 1 0.1944 133051.2 ; new99 12 I CT 1 0.2166 123846.4 ; new99 13 F CA 1 0.1359 323004.8 ; new99 14 Cl CA 1 0.1727 161502.4 ; new99 15 I CA 1 0.2075 143092.8 ; new99 16 Br CA 1 0.1890 143929.6 ; new99 17 OW HW 1 0.09572 462750.4 ; P water 18 HW HW 1 0.15136 462750.4 ; P water 19 C CA 1 0.14090 392459.2 ; 7,(1986),230; TYR 20 C CB 1 0.14190 374049.6 ; 7,(1986),230; GUA 21 C CM 1 0.14440 343088.0 ; 7,(1986),230; THY,URA 22 C CT 1 0.15220 265265.6 ; 7,(1986),230; AA 23 C N* 1 0.13830 354803.2 ; 7,(1986),230; CYT,URA 24 C NA 1 0.13880 349782.4 ; 7,(1986),230; GUA.URA 25 C NC 1 0.13580 382417.6 ; 7,(1986),230; CYT 26 C O 1 0.12290 476976.0 ; 7,(1986),230; AA,CYT,GUA,THY,URA 27 C O2 1 0.12500 548940.8 ; 7,(1986),230; GLU,ASP 28 C OH 1 0.13640 376560.0 ; 7,(1986),230; TYR 29 CA CA 1 0.14000 392459.2 ; 7,(1986),230; BENZENE,PHE,TRP,TYR 30 CA CB 1 0.14040 392459.2 ; 7,(1986),230; ADE,TRP 31 CA CM 1 0.14330 357313.6 ; 7,(1986),230; CYT 32 CA CT 1 0.15100 265265.6 ; 7,(1986),230; PHE,TYR 33 CA HA 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; PHE,TRP,TYR 34 CA H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; no assigned 35 CA N2 1 0.13400 402500.8 ; 7,(1986),230; ARG,CYT,GUA 36 CA NA 1 0.13810 357313.6 ; 7,(1986),230; GUA 37 CA NC 1 0.13390 404174.4 ; 7,(1986),230; ADE,CYT,GUA 38 CB CB 1 0.13700 435136.0 ; 7,(1986),230; ADE,GUA 39 CB N* 1 0.13740 364844.8 ; 7,(1986),230; ADE,GUA 40 CB NB 1 0.13910 346435.2 ; 7,(1986),230; ADE,GUA 41 CB NC 1 0.13540 385764.8 ; 7,(1986),230; ADE,GUA 42 CK H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; ADE,GUA 43 CK N* 1 0.13710 368192.0 ; 7,(1986),230; ADE,GUA 44 CK NB 1 0.13040 442667.2 ; 7,(1986),230; ADE,GUA 45 CM CM 1 0.13500 459403.2 ; 7,(1986),230; CYT,THY,URA 46 CM CT 1 0.15100 265265.6 ; 7,(1986),230; THY 47 CM HA 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; CYT,URA 48 CM H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; CYT,URA 49 CM H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; not assigned 50 CM N* 1 0.13650 374886.4 ; 7,(1986),230; CYT,THY,URA 51 CQ H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; ADE 52 CQ NC 1 0.13240 420073.6 ; 7,(1986),230; ADE 53 CT CT 1 0.15260 259408.0 ; 7,(1986),230; AA, SUGARS 54 CT HC 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; AA, SUGARS 55 CT H1 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; AA, RIBOSE 56 CT H2 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; SUGARS 57 CT H3 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; not assigned 58 CT HP 1 0.10900 284512.0 ; nged from 331; AA-lysine, methyl ammonium cation 59 CT N* 1 0.14750 282001.6 ; 7,(1986),230; ADE,CYT,GUA,THY,URA 60 CT N2 1 0.14630 282001.6 ; 7,(1986),230; ARG 61 CT OH 1 0.14100 267776.0 ; 7,(1986),230; SUGARS 62 CT OS 1 0.14100 267776.0 ; 7,(1986),230; NUCLEIC ACIDS 63 H N2 1 0.10100 363171.2 ; 7,(1986),230; ADE,CYT,GUA,ARG 64 H N* 1 0.10100 363171.2 ; plain unmethylated bases ADE,CYT,GUA,ARG 65 H NA 1 0.10100 363171.2 ; 7,(1986),230; GUA,URA,HIS 66 HO OH 1 0.09600 462750.4 ; 7,(1986),230; SUGARS,SER,TYR 67 HO OS 1 0.09600 462750.4 ; 7,(1986),230; NUCLEOTIDE ENDS 68 O2 P 1 0.14800 439320.0 ; 7,(1986),230; NA PHOSPHATES 69 OH P 1 0.16100 192464.0 ; 7,(1986),230; NA PHOSPHATES 70 OS P 1 0.16100 192464.0 ; 7,(1986),230; NA PHOSPHATES 71 C* HC 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes, not needed AA 72 C N 1 0.13350 410032.0 ; 7,(1986),230; AA 73 C* CB 1 0.14590 324678.4 ; 7,(1986),230; TRP 74 C* CT 1 0.14950 265265.6 ; 7,(1986),230; TRP 75 C* CW 1 0.13520 456892.8 ; 7,(1986),230; TRP 76 CA CN 1 0.14000 392459.2 ; 7,(1986),230; TRP 77 CB CN 1 0.14190 374049.6 ; 7,(1986),230; TRP 78 CC CT 1 0.15040 265265.6 ; 7,(1986),230; HIS 79 CC CV 1 0.13750 428441.6 ; 7,(1986),230; HIS(delta) 80 CC CW 1 0.13710 433462.4 ; 7,(1986),230; HIS(epsilon) 81 CC NA 1 0.13850 353129.6 ; 7,(1986),230; HIS 82 CC NB 1 0.13940 343088.0 ; 7,(1986),230; HIS 83 CN NA 1 0.13800 358150.4 ; 7,(1986),230; TRP 84 CR H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes;HIS 85 CR NA 1 0.13430 399153.6 ; 7,(1986),230; HIS 86 CR NB 1 0.13350 408358.4 ; 7,(1986),230; HIS 87 CT N 1 0.14490 282001.6 ; 7,(1986),230; AA 88 CT N3 1 0.14710 307105.6 ; 7,(1986),230; LYS 89 CT S 1 0.18100 189953.6 ; ged from 222.0 based on dimethylS nmodes 90 CT SH 1 0.18100 198321.6 ; ged from 222.0 based on methanethiol nmodes 91 CV H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; HIS 92 CV NB 1 0.13940 343088.0 ; 7,(1986),230; HIS 93 CW H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes;HIS(epsilon,+) 94 CW NA 1 0.13810 357313.6 ; 7,(1986),230; HIS,TRP 95 H N 1 0.10100 363171.2 ; 7,(1986),230; AA 96 H N3 1 0.10100 363171.2 ; 7,(1986),230; LYS 97 HS SH 1 0.13360 229283.2 ; 7,(1986),230; CYS 98 S S 1 0.20380 138908.8 ; 7,(1986),230; CYX (SCHERAGA) 99 CT F 1 0.13800 307105.6 ; 13,(1992),963;CF4; R0=1.332 FOR CHF3 100 101 102 103[ constrainttypes ] 104; this section is implemented manually from bond & angle values 105 106; constraints for rigid CH3 groups 107 MCH3 CT 2 0.166426 108 MCH3 S 2 0.193875 109 MCH3 MCH3 2 0.092163 110; constraints for rigid NH3 groups 111 MNH3 CT 2 0.158254 112 MNH3 MNH3 2 0.080229 113 114; angle-derived constraints for OH and SH groups in proteins 115; The constraint A-C is calculated from the angle A-B-C and bonds A-B, B-C. 116 C HO 2 0.195074 117 CA HO 2 0.195074 118 CT HO 2 0.194132 119 CT HS 2 0.235935 120 121 122 123[ angletypes ] 124; i j k func th0 cth 125H0 CT H0 1 109.500 292.880 ; 03GLY 126H0 CT N 1 109.500 418.400 ; 03GLY AA general changed based on NMA nmodes 127C CT H0 1 109.500 418.400 ; 03GLY AA general changed based on NMA nmodes 128HW OW HW 1 104.520 836.800 ; TIP3P water 129HW HW OW 1 127.740 0.000 ; (found in crystallographic water with 3 bonds) 130C C O 1 120.000 669.440 ; new99 131C C OH 1 120.000 669.440 ; new99 132CT C CT 1 117.000 527.184 ; new99 133CT C OS 1 115.000 669.440 ; new99 134O C OS 1 125.000 669.440 ; new99 135H4 C C 1 120.000 418.400 ; new99 136H4 C CM 1 115.000 418.400 ; new99 137H4 C CT 1 115.000 418.400 ; new99 138H4 C O 1 120.000 418.400 ; new99 139H4 C OH 1 120.000 418.400 ; new99 140H5 C N 1 120.000 418.400 ; new99 141H5 C O 1 119.000 418.400 ; new99 142H5 C OH 1 107.000 418.400 ; new99 143H5 C OS 1 107.000 418.400 ; new99 144CA CA OH 1 120.000 585.760 ; new99 145CA OH HO 1 113.000 418.400 ; new99 146F CA CA 1 121.000 585.760 ; new99 147Cl CA CA 1 118.800 585.760 ; new99 148Br CA CA 1 118.800 585.760 ; new99 149I CA CA 1 118.800 585.760 ; new99 150CM CM OS 1 125.000 669.440 ; new99 151H4 CM OS 1 113.000 418.400 ; new99 152HA CM HA 1 120.000 292.880 ; new99 153HA CM CT 1 120.000 418.400 ; new99 154H1 CT CM 1 109.500 418.400 ; new99 155HC CT CM 1 109.500 418.400 ; new99 156C CT OS 1 109.500 502.080 ; new99 157CM CT CT 1 111.000 527.184 ; new99 158CM CT OS 1 109.500 418.400 ; new99 159CT CT CA 1 114.000 527.184 ; new99 160OS CT OS 1 101.000 502.080 ; new99 161F CT CT 1 109.000 418.400 ; new99 162F CT H2 1 109.500 418.400 ; new99 163Cl CT CT 1 108.500 418.400 ; new99 164Cl CT H1 1 108.500 418.400 ; new99 165Br CT CT 1 108.000 418.400 ; new99 166Br CT H1 1 106.500 418.400 ; new99 167I CT CT 1 106.000 418.400 ; new99 168CB C NA 1 111.300 585.760 ; NA 169CB C O 1 128.800 669.440 ; 170CM C NA 1 114.100 585.760 ; 171CM C O 1 125.300 669.440 ; 172CT C O 1 120.400 669.440 ; 173CT C O2 1 117.000 585.760 ; 174CT C OH 1 110.000 669.440 ; new99 175N* C NA 1 115.400 585.760 ; 176N* C NC 1 118.600 585.760 ; 177N* C O 1 120.900 669.440 ; 178NA C O 1 120.600 669.440 ; 179NC C O 1 122.500 669.440 ; 180CT C N 1 116.600 585.760 ; AA general 181N C O 1 122.900 669.440 ; AA general 182O C O 1 126.000 669.440 ; AA COO- terminal residues 183O2 C O2 1 126.000 669.440 ; AA GLU (SCH JPC 79,2379) 184O C OH 1 120.000 669.440 ; 185CA C CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA tyr 186CA C OH 1 120.000 585.760 ; AA tyr 187C CA CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes 188CA CA CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes 189CA CA CB 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes 190CA CA CT 1 120.000 585.760 ; 191CA CA HA 1 120.000 418.400 ; new99 192CA CA H4 1 120.000 418.400 ; new99 193CB CA HA 1 120.000 418.400 ; new99 194CB CA H4 1 120.000 418.400 ; new99 195CB CA N2 1 123.500 585.760 ; 196CB CA NC 1 117.300 585.760 ; 197CM CA N2 1 120.100 585.760 ; 198CM CA NC 1 121.500 585.760 ; 199N2 CA NA 1 116.000 585.760 ; 200N2 CA NC 1 119.300 585.760 ; 201NA CA NC 1 123.300 585.760 ; 202C CA HA 1 120.000 418.400 ; new99 tyr 203N2 CA N2 1 120.000 585.760 ; AA arg 204CN CA HA 1 120.000 418.400 ; new99 trp 205CA CA CN 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp 206C CB CB 1 119.200 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA gua 207C CB NB 1 130.000 585.760 ; 208CA CB CB 1 117.300 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA ade 209CA CB NB 1 132.400 585.760 ; 210CB CB N* 1 106.200 585.760 ; 211CB CB NB 1 110.400 585.760 ; 212CB CB NC 1 127.700 585.760 ; 213N* CB NC 1 126.200 585.760 ; 214C* CB CA 1 134.900 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp 215C* CB CN 1 108.800 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp 216CA CB CN 1 116.200 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp 217H5 CK N* 1 123.050 418.400 ; new99 218H5 CK NB 1 123.050 418.400 ; new99 219N* CK NB 1 113.900 585.760 ; 220C CM CM 1 120.700 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA thy 221C CM CT 1 119.700 585.760 ; 222C CM HA 1 119.700 418.400 ; new99 223C CM H4 1 119.700 418.400 ; new99 224CA CM CM 1 117.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA cyt 225CA CM HA 1 123.300 418.400 ; new99 226CA CM H4 1 123.300 418.400 ; new99 227CM CM CT 1 119.700 585.760 ; 228CM CM HA 1 119.700 418.400 ; new99 229CM CM H4 1 119.700 418.400 ; new99 230CM CM N* 1 121.200 585.760 ; 231H4 CM N* 1 119.100 418.400 ; new99 232H5 CQ NC 1 115.450 418.400 ; new99 233NC CQ NC 1 129.100 585.760 ; 234CM CT HC 1 109.500 418.400 ; changed based on NMA nmodes 235CT CT CT 1 109.500 334.720 ; 236CT CT HC 1 109.500 418.400 ; changed based on NMA nmodes 237CT CT H1 1 109.500 418.400 ; changed based on NMA nmodes 238CT CT H2 1 109.500 418.400 ; changed based on NMA nmodes 239CT CT HP 1 109.500 418.400 ; changed based on NMA nmodes 240CT CT N* 1 109.500 418.400 ; 241CT CT OH 1 109.500 418.400 ; 242CT CT OS 1 109.500 418.400 ; 243HC CT HC 1 109.500 292.880 ; 244H1 CT H1 1 109.500 292.880 ; 245HP CT HP 1 109.500 292.880 ; AA lys, ch3nh4+ 246H2 CT N* 1 109.500 418.400 ; changed based on NMA nmodes 247H1 CT N* 1 109.500 418.400 ; changed based on NMA nmodes 248H1 CT OH 1 109.500 418.400 ; changed based on NMA nmodes 249H1 CT OS 1 109.500 418.400 ; changed based on NMA nmodes 250H2 CT OS 1 109.500 418.400 ; changed based on NMA nmodes 251N* CT OS 1 109.500 418.400 ; 252H1 CT N 1 109.500 418.400 ; AA general changed based on NMA nmodes 253C CT H1 1 109.500 418.400 ; AA general changed based on NMA nmodes 254C CT HP 1 109.500 418.400 ; AA zwitterion changed based on NMA nmodes 255H1 CT S 1 109.500 418.400 ; AA cys changed based on NMA nmodes 256H1 CT SH 1 109.500 418.400 ; AA cyx changed based on NMA nmodes 257CT CT S 1 114.700 418.400 ; AA cyx (SCHERAGA JPC 79,1428) 258CT CT SH 1 108.600 418.400 ; AA cys 259H2 CT H2 1 109.500 292.880 ; AA lys 260H1 CT N2 1 109.500 418.400 ; AA arg changed based on NMA nmodes 261HP CT N3 1 109.500 418.400 ; AA lys, ch3nh3+, changed based on NMA nmodes 262CA CT CT 1 114.000 527.184 ; AA phe tyr (SCH JPC 79,2379) 263C CT HC 1 109.500 418.400 ; AA gln changed based on NMA nmodes 264C CT N 1 110.100 527.184 ; AA general 265CT CT N2 1 111.200 669.440 ; AA arg (JCP 76, 1439) 266CT CT N 1 109.700 669.440 ; AA ala, general (JACS 94, 2657) 267C CT CT 1 111.100 527.184 ; AA general 268CA CT HC 1 109.500 418.400 ; AA tyr changed based on NMA nmodes 269CT CT N3 1 111.200 669.440 ; AA lys (JCP 76, 1439) 270CC CT CT 1 113.100 527.184 ; AA his 271CC CT HC 1 109.500 418.400 ; AA his changed based on NMA nmodes 272C CT N3 1 111.200 669.440 ; AA amino terminal residues 273C* CT CT 1 115.600 527.184 ; AA trp 274C* CT HC 1 109.500 418.400 ; AA trp changed based on NMA nmodes 275CT CC NA 1 120.000 585.760 ; AA his 276CT CC CV 1 120.000 585.760 ; AA his 277CT CC NB 1 120.000 585.760 ; AA his 278CV CC NA 1 120.000 585.760 ; AA his 279CW CC NA 1 120.000 585.760 ; AA his 280CW CC NB 1 120.000 585.760 ; AA his 281CT CC CW 1 120.000 585.760 ; AA his 282H5 CR NA 1 120.000 418.400 ; new99 his 283H5 CR NB 1 120.000 418.400 ; new99 his 284NA CR NA 1 120.000 585.760 ; AA his 285NA CR NB 1 120.000 585.760 ; AA his 286CC CV H4 1 120.000 418.400 ; new99 his 287CC CV NB 1 120.000 585.760 ; AA his 288H4 CV NB 1 120.000 418.400 ; new99 his 289CC CW H4 1 120.000 418.400 ; new99 his 290CC CW NA 1 120.000 585.760 ; AA his 291H4 CW NA 1 120.000 418.400 ; new99 his 292C* CW H4 1 120.000 418.400 ; new99 trp 293C* CW NA 1 108.700 585.760 ; AA trp 294CT C* CW 1 125.000 585.760 ; AA trp 295CB C* CT 1 128.600 585.760 ; AA trp 296CB C* CW 1 106.400 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp 297CA CN NA 1 132.800 585.760 ; AA trp 298CB CN NA 1 104.400 585.760 ; AA trp 299CA CN CB 1 122.700 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp 300C N CT 1 121.900 418.400 ; AA general 301C N H 1 120.000 418.400 ; new99 general, gln, asn,changed based on NMA nmodes 302CT N H 1 118.040 418.400 ; new99 general, changed based on NMA nmodes 303CT N CT 1 118.000 418.400 ; AA pro (DETAR JACS 99,1232) 304H N H 1 120.000 292.880 ; ade,cyt,gua,gln,asn ** 305C N* CM 1 121.600 585.760 ; 306C N* CT 1 117.600 585.760 ; 307C N* H 1 119.200 418.400 ; new99 308CB N* CK 1 105.400 585.760 ; 309CB N* CT 1 125.800 585.760 ; 310CB N* H 1 125.800 418.400 ; new99 311CK N* CT 1 128.800 585.760 ; 312CK N* H 1 128.800 418.400 ; new99 for unmethylated n.a. bases,chngd bsd NMA nmodes 313CM N* CT 1 121.200 585.760 ; 314CM N* H 1 121.200 418.400 ; new99 for unmethylated n.a. bases,chngd bsd NMA nmodes 315CA N2 H 1 120.000 418.400 ; new99 316H N2 H 1 120.000 292.880 ; 317CT N2 H 1 118.400 418.400 ; new99 arg 318CA N2 CT 1 123.200 418.400 ; AA arg 319CT N3 H 1 109.500 418.400 ; AA lys, changed based on NMA nmodes 320CT N3 CT 1 109.500 418.400 ; AA pro/nt 321H N3 H 1 109.500 292.880 ; AA lys, AA(end) 322C NA C 1 126.400 585.760 ; 323C NA CA 1 125.200 585.760 ; 324C NA H 1 116.800 418.400 ; new99 325CA NA H 1 118.000 418.400 ; new99 326CC NA CR 1 120.000 585.760 ; AA his 327CC NA H 1 120.000 418.400 ; new99 his 328CR NA CW 1 120.000 585.760 ; AA his 329CR NA H 1 120.000 418.400 ; new99 his 330CW NA H 1 120.000 418.400 ; new99 his 331CN NA CW 1 111.600 585.760 ; AA trp 332CN NA H 1 123.100 418.400 ; new99 trp 333CB NB CK 1 103.800 585.760 ; 334CC NB CR 1 117.000 585.760 ; AA his 335CR NB CV 1 117.000 585.760 ; AA his 336C NC CA 1 120.500 585.760 ; 337CA NC CB 1 112.200 585.760 ; 338CA NC CQ 1 118.600 585.760 ; 339CB NC CQ 1 111.000 585.760 ; 340C OH HO 1 113.000 418.400 ; new99 341CT OH HO 1 108.500 460.240 ; 342HO OH P 1 108.500 376.560 ; 343CT OS CT 1 109.500 502.080 ; 344CT OS P 1 120.500 836.800 ; 345P OS P 1 120.500 836.800 ; 346O2 P OH 1 108.230 376.560 ; 347O2 P O2 1 119.900 1171.520 ; 348O2 P OS 1 108.230 836.800 ; 349OH P OS 1 102.600 376.560 ; 350OS P OS 1 102.600 376.560 ; 351CT S CT 1 98.900 518.816 ; AA met 352CT S S 1 103.700 569.024 ; AA cyx (SCHERAGA JPC 79,1428) 353CT SH HS 1 96.000 359.824 ; changed from 44.0 based on methanethiol nmodes 354HS SH HS 1 92.070 292.880 ; AA cys 355F CT F 1 109.100 644.336 ; JCC,13,(1992),963; 356F CT H1 1 109.500 418.400 ; new99 357N C N 1 120.000 585.760 ; Added for Urea (same as N2-CA-N2) - EJS 358 359[ dihedraltypes ] 360;i j k l func phase kd pn 361CA CA CA OH 4 180.00 4.60240 2 ; new99 362H5 O C OH 4 180.00 4.60240 2 ; new99 363H5 O C OS 4 180.00 4.60240 2 ; new99 364CM CT CM HA 4 180.00 4.60240 2 ; new99 365CA CA CA Br 4 180.00 4.60240 2 ; new99 366CM H4 C O 4 180.00 4.60240 2 ; new99 367C CT N H 4 180.00 4.60240 2 ; new99 368C CT N O 4 180.00 4.60240 2 ; new99 369CB CK N* CT 4 180.00 4.18400 2 ; 370CK CB N* CT 4 180.00 4.18400 2 ; 371C CM N* CT 4 180.00 4.18400 2 ; dac guess, 9/94 372CT N* C CM 4 180.00 4.18400 2 ; 373CM C CM CT 4 180.00 4.60240 2 ; 374CT O C OH 4 180.00 43.93200 2 ; 375NA CV CC CT 4 180.00 4.60240 2 ; 376NB CW CC CT 4 180.00 4.60240 2 ; 377NA CW CC CT 4 180.00 4.60240 2 ; 378CW CB C* CT 4 180.00 4.60240 2 ; 379CA CA CA CT 4 180.00 4.60240 2 ; 380C CM CM CT 4 180.00 4.60240 2 ; dac guess, 9/94 381NC CM CA N2 4 180.00 4.60240 2 ; dac guess, 9/94 382CB NC CA N2 4 180.00 4.60240 2 ; dac, 10/94 383NA NC CA N2 4 180.00 4.60240 2 ; dac, 10/94 384CA CA C OH 4 180.00 4.60240 2 ; 385CT CV CC NA 4 180.00 4.60240 2 ; 386CT CW CC NB 4 180.00 4.60240 2 ; 387CT CW CC NA 4 180.00 4.60240 2 ; 388CB CT C* CW 4 180.00 4.60240 2 ; 389CM N2 CA NC 4 180.00 4.60240 2 ; 390CB N2 CA NC 4 180.00 4.60240 2 ; 391N2 NA CA NC 4 180.00 4.60240 2 ; 392N N C O 4 180.00 43.93200 2 ; urea 393X O2 C O2 4 180.00 43.93200 2 ; JCC,7,(1986),230 394X N2 CA N2 4 180.00 43.93200 2 ; JCC,7,(1986),230 395X CT N CT 4 180.00 4.18400 2 ; JCC,7,(1986),230 396X X C O 4 180.00 43.93200 2 ; JCC,7,(1986),230 397X X N H 4 180.00 4.18400 2 ; JCC,7,(1986),230 398X X N2 H 4 180.00 4.18400 2 ; JCC,7,(1986),230 399X X NA H 4 180.00 4.18400 2 ; JCC,7,(1986),230 400X X CA HA 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes 401X X CW H4 4 180.00 4.60240 2 ; 402X X CR H5 4 180.00 4.60240 2 ; 403X X CV H4 4 180.00 4.60240 2 ; 404X X CQ H5 4 180.00 4.60240 2 ; 405X X CK H5 4 180.00 4.60240 2 ; 406X X CM H4 4 180.00 4.60240 2 ; 407X X CM HA 4 180.00 4.60240 2 ; 408X X CA H4 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes 409X X CA H5 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes 410 411 412[ dihedraltypes ] 413;i j k l func 414 CT CT OS CT 9 0.0 1.60247 3 ; 415 CT CT OS CT 9 180.0 0.41840 2 ; 416 N CT C N 9 180.0 2.86144 1 ; Amber03 417 N CT C N 9 180.0 6.08228 2 ; Amber03 418 N CT C N 9 180.0 1.93092 3 ; Amber03 419 C N CT C 9 0.0 4.25053 1 ; Amber03 420 C N CT C 9 180.0 1.44390 2 ; Amber03 421 C N CT C 9 0.0 0.94517 3 ; Amber03 422 CT CT C N 9 180.0 3.25683 1 ; Amber03 423 CT CT C N 9 180.0 0.27489 2 ; Amber03 424 CT CT C N 9 0.0 0.23430 3 ; Amber03 425 C N CT CT 9 180.0 1.47988 1 ; Amber03 426 C N CT CT 9 180.0 3.69698 2 ; Amber03 427 C N CT CT 9 180.0 0.94977 3 ; Amber03 428 C N CT H0 9 0.0 1.91418 1 ; Amber03 GLY 429 C N CT H0 9 180.0 5.25427 2 ; Amber03 GLY 430 H0 CT C N 9 180.0 4.43797 1 ; Amber03 GLY 431 H0 CT C N 9 0.0 0.04602 2 ; Amber03 GLY 432 H N C O 9 180.0 10.46000 2 ; JCC,7,(1986),230 433 H N C O 9 0.0 8.36800 1 ; J.C.cistrans-NMA DE 434 CT S S CT 9 0.0 14.64400 2 ; JCC,7,(1986),230 435 CT S S CT 9 0.0 2.51040 3 ; JCC,7,(1986),230 436 OS CT CT OS 9 0.0 0.60250 3 ; parm98, TC,PC,PAK 437 OS CT CT OS 9 0.0 4.91620 2 ; Piotr et al. 438 OS CT CT OH 9 0.0 0.60250 3 ; parm98, TC,PC,PAK 439 OS CT CT OH 9 0.0 4.91620 2 ; parm98, TC,PC,PAK 440 OH CT CT OH 9 0.0 0.60250 3 ; parm98, TC,PC,PAK 441 OH CT CT OH 9 0.0 4.91620 2 ; parm98, TC,PC,PAK 442 OH P OS CT 9 0.0 1.04600 3 ; JCC,7,(1986),230 443 OH P OS CT 9 0.0 5.02080 2 ; gg> ene.631g*/mp2 444 OS P OS CT 9 0.0 1.04600 3 ; JCC,7,(1986),230 445 OS P OS CT 9 0.0 5.02080 2 ; gg> ene.631g*/mp2 446 OS CT N* CK 9 0.0 10.46000 1 ; parm98, TC,PC,PAK 447 OS CT N* CM 9 0.0 10.46000 1 ; parm98, TC,PC,PAK 448 H1 CT C O 9 0.0 3.34720 1 ; Junmei et al, 1999 449 H1 CT C O 9 180.0 0.33472 3 ; Junmei et al, 1999 450 HC CT C O 9 0.0 3.34720 1 ; Junmei et al, 1999 451 HC CT C O 9 180.0 0.33472 3 ; Junmei et al, 1999 452 HC CT CT HC 9 0.0 0.62760 3 ; Junmei et al, 1999 453 HC CT CT CT 9 0.0 0.66944 3 ; Junmei et al, 1999 454 HC CT CM CM 9 180.0 1.58992 3 ; Junmei et al, 1999 455 HC CT CM CM 9 0.0 4.81160 1 ; Junmei et al, 1999 456 HO OH CT CT 9 0.0 0.66944 3 ; Junmei et al, 1999 457 HO OH CT CT 9 0.0 1.04600 1 ; Junmei et al, 1999 458 HO OH C O 9 180.0 9.62320 2 ; Junmei et al, 1999 459 HO OH C O 9 0.0 7.94960 1 ; Junmei et al, 1999 460 CM CM C O 9 180.0 9.10020 2 ; Junmei et al, 1999 461 CM CM C O 9 0.0 1.25520 3 ; Junmei et al, 1999 462 CT CM CM CT 9 180.0 27.82360 2 ; Junmei et al, 1999 463 CT CM CM CT 9 180.0 7.94960 1 ; Junmei et al, 1999 464 CT CT CT CT 9 0.0 0.75312 3 ; Junmei et al, 1999 465 CT CT CT CT 9 180.0 1.04600 2 ; Junmei et al, 1999 466 CT CT CT CT 9 180.0 0.83680 1 ; Junmei et al, 1999 467 CT CT OS C 9 0.0 1.60247 3 ; Junmei et al, 1999 468 CT CT OS C 9 180.0 3.34720 1 ; Junmei et al, 1999 469 CT OS CT OS 9 0.0 0.41840 3 ; Junmei et al, 1999 470 CT OS CT OS 9 180.0 3.55640 2 ; Junmei et al, 1999 471 CT OS CT OS 9 180.0 5.64840 1 ; Junmei et al, 1999 472 O C OS CT 9 180.0 11.29680 2 ; Junmei et al, 1999 473 O C OS CT 9 180.0 5.85760 1 ; Junmei et al, 1999 474 F CT CT F 9 180.0 5.02080 1 ; Junmei et al, 1999 475 Cl CT CT Cl 9 180.0 1.88280 1 ; Junmei et al, 1999 476 Br CT CT Br 9 0.0 0.00000 0 ; Junmei et al, 1999 477 H1 CT CT OS 9 0.0 1.04600 1 ; Junmei et al, 1999 478 H1 CT CT OH 9 0.0 1.04600 1 ; Junmei et al, 1999 479 H1 CT CT F 9 0.0 0.79496 1 ; Junmei et al, 1999 480 H1 CT CT Cl 9 0.0 1.04600 1 ; Junmei et al, 1999 481 H1 CT CT Br 9 0.0 2.30120 1 ; Junmei et al, 1999 482 HC CT CT OS 9 0.0 1.04600 1 ; Junmei et al, 1999 483 HC CT CT OH 9 0.0 1.04600 1 ; Junmei et al, 1999 484 HC CT CT F 9 0.0 0.79496 1 ; Junmei et al, 1999 485 HC CT CT Cl 9 0.0 1.04600 1 ; Junmei et al, 1999 486 HC CT CT Br 9 0.0 2.30120 1 ; Junmei et al, 1999 487 CT OS CT N* 9 0.0 1.60247 3 ; parm98.dat, TC,PC,PAK 488 CT OS CT N* 9 0.0 2.71960 2 ; Piotr et al. 489 X C C X 9 180.0 15.16700 2 ; Junmei et al, 1999 490 X C O X 9 180.0 11.71520 2 ; Junmei et al, 1999 491 X C OS X 9 180.0 11.29680 2 ; Junmei et al, 1999 492 X CA OH X 9 180.0 3.76560 2 ; Junmei et al, 99 493 X CM OS X 9 180.0 4.39320 2 ; Junmei et al, 1999 494 X C CA X 9 180.0 15.16700 2 ; intrpol.bsd.on C6H6 495 X C CB X 9 180.0 12.55200 2 ; intrpol.bsd.on C6H6 496 X C CM X 9 180.0 9.10020 2 ; intrpol.bsd.on C6H6 497 X C N* X 9 180.0 6.06680 2 ; JCC,7,(1986),230 498 X C NA X 9 180.0 5.64840 2 ; JCC,7,(1986),230 499 X C NC X 9 180.0 16.73600 2 ; JCC,7,(1986),230 500 X C OH X 9 180.0 9.62320 2 ; Junmei et al, 1999 501 X C CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230 502 X CA CA X 9 180.0 15.16700 2 ; intrpol.bsd.on C6H6 503 X CA CB X 9 180.0 14.64400 2 ; intrpol.bsd.on C6H6 504 X CA CM X 9 180.0 10.66920 2 ; intrpol.bsd.on C6H6 505 X CA CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230 506 X CA N2 X 9 180.0 10.04160 2 ; reinterpolated 93' 507 X CA NA X 9 180.0 6.27600 2 ; JCC,7,(1986),230 508 X CA NC X 9 180.0 20.08320 2 ; JCC,7,(1986),230 509 X CB CB X 9 180.0 22.80280 2 ; intrpol.bsd.on C6H6 510 X CB N* X 9 180.0 6.90360 2 ; JCC,7,(1986),230 511 X CB NB X 9 180.0 10.66920 2 ; JCC,7,(1986),230 512 X CB NC X 9 180.0 17.36360 2 ; JCC,7,(1986),230 513 X CK N* X 9 180.0 7.11280 2 ; JCC,7,(1986),230 514 X CK NB X 9 180.0 41.84000 2 ; JCC,7,(1986),230 515 X CM CM X 9 180.0 27.82360 2 ; intrpol.bsd.on C6H6 516 X CM CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230 517 X CM N* X 9 180.0 7.74040 2 ; JCC,7,(1986),230 518 X CQ NC X 9 180.0 28.45120 2 ; JCC,7,(1986),230 519 X CT CT X 9 0.0 0.65084 3 ; JCC,7,(1986),230 520 X CT N X 9 0.0 0.00000 0 ; JCC,7,(1986),230 521 X CT N* X 9 0.0 0.00000 0 ; JCC,7,(1986),230 522 X CT N2 X 9 0.0 0.00000 0 ; JCC,7,(1986),230 523 X CT OH X 9 0.0 0.69733 3 ; JCC,7,(1986),230 524 X CT OS X 9 0.0 1.60387 3 ; JCC,7,(1986),230 525 X OH P X 9 0.0 1.04600 3 ; JCC,7,(1986),230 526 X OS P X 9 0.0 1.04600 3 ; JCC,7,(1986),230 527 X C N X 9 180.0 10.46000 2 ; AA,NMA 528 X CT N3 X 9 0.0 0.65084 3 ; JCC,7,(1986),230 529 X CT S X 9 0.0 1.39467 3 ; JCC,7,(1986),230 530 X CT SH X 9 0.0 1.04600 3 ; JCC,7,(1986),230 531 X C* CB X 9 180.0 7.00820 2 ; intrpol.bsd.onC6H6aa 532 X C* CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230 533 X C* CW X 9 180.0 27.30060 2 ; intrpol.bsd.on C6H6 534 X CA CN X 9 180.0 15.16700 2 ; reinterpolated 93' 535 X CB CN X 9 180.0 12.55200 2 ; reinterpolated 93' 536 X CC CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230 537 X CC CV X 9 180.0 21.54760 2 ; intrpol.bsd.on C6H6 538 X CC CW X 9 180.0 22.48900 2 ; intrpol.bsd.on C6H6 539 X CC NA X 9 180.0 5.85760 2 ; JCC,7,(1986),230 540 X CC NB X 9 180.0 10.04160 2 ; JCC,7,(1986),230 541 X CN NA X 9 180.0 6.38060 2 ; reinterpolated 93' 542 X CR NA X 9 180.0 9.72780 2 ; JCC,7,(1986),230 543 X CR NB X 9 180.0 20.92000 2 ; JCC,7,(1986),230 544 X CV NB X 9 180.0 10.04160 2 ; JCC,7,(1986),230 545 X CW NA X 9 180.0 6.27600 2 ; JCC,7,(1986),230 546 547 548 549