| blob | 4dc5c0da6cbc44b25ab747cbe9f6dd274a5291c6 |
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
103 [ constrainttypes ]
104 ; this section is implemented manually from bond & angle values
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
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
123 [ angletypes ]
124 ; i j k func th0 cth
125 H0 CT H0 1 109.500 292.880 ; 03GLY
126 H0 CT N 1 109.500 418.400 ; 03GLY AA general changed based on NMA nmodes
127 C CT H0 1 109.500 418.400 ; 03GLY AA general changed based on NMA nmodes
128 HW OW HW 1 104.520 836.800 ; TIP3P water
129 HW HW OW 1 127.740 0.000 ; (found in crystallographic water with 3 bonds)
130 C C O 1 120.000 669.440 ; new99
131 C C OH 1 120.000 669.440 ; new99
132 CT C CT 1 117.000 527.184 ; new99
133 CT C OS 1 115.000 669.440 ; new99
134 O C OS 1 125.000 669.440 ; new99
135 H4 C C 1 120.000 418.400 ; new99
136 H4 C CM 1 115.000 418.400 ; new99
137 H4 C CT 1 115.000 418.400 ; new99
138 H4 C O 1 120.000 418.400 ; new99
139 H4 C OH 1 120.000 418.400 ; new99
140 H5 C N 1 120.000 418.400 ; new99
141 H5 C O 1 119.000 418.400 ; new99
142 H5 C OH 1 107.000 418.400 ; new99
143 H5 C OS 1 107.000 418.400 ; new99
144 CA CA OH 1 120.000 585.760 ; new99
145 CA OH HO 1 113.000 418.400 ; new99
146 F CA CA 1 121.000 585.760 ; new99
147 Cl CA CA 1 118.800 585.760 ; new99
148 Br CA CA 1 118.800 585.760 ; new99
149 I CA CA 1 118.800 585.760 ; new99
150 CM CM OS 1 125.000 669.440 ; new99
151 H4 CM OS 1 113.000 418.400 ; new99
152 HA CM HA 1 120.000 292.880 ; new99
153 HA CM CT 1 120.000 418.400 ; new99
154 H1 CT CM 1 109.500 418.400 ; new99
155 HC CT CM 1 109.500 418.400 ; new99
156 C CT OS 1 109.500 502.080 ; new99
157 CM CT CT 1 111.000 527.184 ; new99
158 CM CT OS 1 109.500 418.400 ; new99
159 CT CT CA 1 114.000 527.184 ; new99
160 OS CT OS 1 101.000 502.080 ; new99
161 F CT CT 1 109.000 418.400 ; new99
162 F CT H2 1 109.500 418.400 ; new99
163 Cl CT CT 1 108.500 418.400 ; new99
164 Cl CT H1 1 108.500 418.400 ; new99
165 Br CT CT 1 108.000 418.400 ; new99
166 Br CT H1 1 106.500 418.400 ; new99
167 I CT CT 1 106.000 418.400 ; new99
168 CB C NA 1 111.300 585.760 ; NA
169 CB C O 1 128.800 669.440 ;
170 CM C NA 1 114.100 585.760 ;
171 CM C O 1 125.300 669.440 ;
172 CT C O 1 120.400 669.440 ;
173 CT C O2 1 117.000 585.760 ;
174 CT C OH 1 110.000 669.440 ; new99
175 N* C NA 1 115.400 585.760 ;
176 N* C NC 1 118.600 585.760 ;
177 N* C O 1 120.900 669.440 ;
178 NA C O 1 120.600 669.440 ;
179 NC C O 1 122.500 669.440 ;
180 CT C N 1 116.600 585.760 ; AA general
181 N C O 1 122.900 669.440 ; AA general
182 O C O 1 126.000 669.440 ; AA COO- terminal residues
183 O2 C O2 1 126.000 669.440 ; AA GLU (SCH JPC 79,2379)
184 O C OH 1 120.000 669.440 ;
185 CA C CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA tyr
186 CA C OH 1 120.000 585.760 ; AA tyr
187 C CA CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes
188 CA CA CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes
189 CA CA CB 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes
190 CA CA CT 1 120.000 585.760 ;
191 CA CA HA 1 120.000 418.400 ; new99
192 CA CA H4 1 120.000 418.400 ; new99
193 CB CA HA 1 120.000 418.400 ; new99
194 CB CA H4 1 120.000 418.400 ; new99
195 CB CA N2 1 123.500 585.760 ;
196 CB CA NC 1 117.300 585.760 ;
197 CM CA N2 1 120.100 585.760 ;
198 CM CA NC 1 121.500 585.760 ;
199 N2 CA NA 1 116.000 585.760 ;
200 N2 CA NC 1 119.300 585.760 ;
201 NA CA NC 1 123.300 585.760 ;
202 C CA HA 1 120.000 418.400 ; new99 tyr
203 N2 CA N2 1 120.000 585.760 ; AA arg
204 CN CA HA 1 120.000 418.400 ; new99 trp
205 CA CA CN 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
206 C CB CB 1 119.200 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA gua
207 C CB NB 1 130.000 585.760 ;
208 CA CB CB 1 117.300 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA ade
209 CA CB NB 1 132.400 585.760 ;
210 CB CB N* 1 106.200 585.760 ;
211 CB CB NB 1 110.400 585.760 ;
212 CB CB NC 1 127.700 585.760 ;
213 N* CB NC 1 126.200 585.760 ;
214 C* CB CA 1 134.900 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
215 C* CB CN 1 108.800 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
216 CA CB CN 1 116.200 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
217 H5 CK N* 1 123.050 418.400 ; new99
218 H5 CK NB 1 123.050 418.400 ; new99
219 N* CK NB 1 113.900 585.760 ;
220 C CM CM 1 120.700 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA thy
221 C CM CT 1 119.700 585.760 ;
222 C CM HA 1 119.700 418.400 ; new99
223 C CM H4 1 119.700 418.400 ; new99
224 CA CM CM 1 117.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA cyt
225 CA CM HA 1 123.300 418.400 ; new99
226 CA CM H4 1 123.300 418.400 ; new99
227 CM CM CT 1 119.700 585.760 ;
228 CM CM HA 1 119.700 418.400 ; new99
229 CM CM H4 1 119.700 418.400 ; new99
230 CM CM N* 1 121.200 585.760 ;
231 H4 CM N* 1 119.100 418.400 ; new99
232 H5 CQ NC 1 115.450 418.400 ; new99
233 NC CQ NC 1 129.100 585.760 ;
234 CM CT HC 1 109.500 418.400 ; changed based on NMA nmodes
235 CT CT CT 1 109.500 334.720 ;
236 CT CT HC 1 109.500 418.400 ; changed based on NMA nmodes
237 CT CT H1 1 109.500 418.400 ; changed based on NMA nmodes
238 CT CT H2 1 109.500 418.400 ; changed based on NMA nmodes
239 CT CT HP 1 109.500 418.400 ; changed based on NMA nmodes
240 CT CT N* 1 109.500 418.400 ;
241 CT CT OH 1 109.500 418.400 ;
242 CT CT OS 1 109.500 418.400 ;
243 HC CT HC 1 109.500 292.880 ;
244 H1 CT H1 1 109.500 292.880 ;
245 HP CT HP 1 109.500 292.880 ; AA lys, ch3nh4+
246 H2 CT N* 1 109.500 418.400 ; changed based on NMA nmodes
247 H1 CT N* 1 109.500 418.400 ; changed based on NMA nmodes
248 H1 CT OH 1 109.500 418.400 ; changed based on NMA nmodes
249 H1 CT OS 1 109.500 418.400 ; changed based on NMA nmodes
250 H2 CT OS 1 109.500 418.400 ; changed based on NMA nmodes
251 N* CT OS 1 109.500 418.400 ;
252 H1 CT N 1 109.500 418.400 ; AA general changed based on NMA nmodes
253 C CT H1 1 109.500 418.400 ; AA general changed based on NMA nmodes
254 C CT HP 1 109.500 418.400 ; AA zwitterion changed based on NMA nmodes
255 H1 CT S 1 109.500 418.400 ; AA cys changed based on NMA nmodes
256 H1 CT SH 1 109.500 418.400 ; AA cyx changed based on NMA nmodes
257 CT CT S 1 114.700 418.400 ; AA cyx (SCHERAGA JPC 79,1428)
258 CT CT SH 1 108.600 418.400 ; AA cys
259 H2 CT H2 1 109.500 292.880 ; AA lys
260 H1 CT N2 1 109.500 418.400 ; AA arg changed based on NMA nmodes
261 HP CT N3 1 109.500 418.400 ; AA lys, ch3nh3+, changed based on NMA nmodes
262 CA CT CT 1 114.000 527.184 ; AA phe tyr (SCH JPC 79,2379)
263 C CT HC 1 109.500 418.400 ; AA gln changed based on NMA nmodes
264 C CT N 1 110.100 527.184 ; AA general
265 CT CT N2 1 111.200 669.440 ; AA arg (JCP 76, 1439)
266 CT CT N 1 109.700 669.440 ; AA ala, general (JACS 94, 2657)
267 C CT CT 1 111.100 527.184 ; AA general
268 CA CT HC 1 109.500 418.400 ; AA tyr changed based on NMA nmodes
269 CT CT N3 1 111.200 669.440 ; AA lys (JCP 76, 1439)
270 CC CT CT 1 113.100 527.184 ; AA his
271 CC CT HC 1 109.500 418.400 ; AA his changed based on NMA nmodes
272 C CT N3 1 111.200 669.440 ; AA amino terminal residues
273 C* CT CT 1 115.600 527.184 ; AA trp
274 C* CT HC 1 109.500 418.400 ; AA trp changed based on NMA nmodes
275 CT CC NA 1 120.000 585.760 ; AA his
276 CT CC CV 1 120.000 585.760 ; AA his
277 CT CC NB 1 120.000 585.760 ; AA his
278 CV CC NA 1 120.000 585.760 ; AA his
279 CW CC NA 1 120.000 585.760 ; AA his
280 CW CC NB 1 120.000 585.760 ; AA his
281 CT CC CW 1 120.000 585.760 ; AA his
282 H5 CR NA 1 120.000 418.400 ; new99 his
283 H5 CR NB 1 120.000 418.400 ; new99 his
284 NA CR NA 1 120.000 585.760 ; AA his
285 NA CR NB 1 120.000 585.760 ; AA his
286 CC CV H4 1 120.000 418.400 ; new99 his
287 CC CV NB 1 120.000 585.760 ; AA his
288 H4 CV NB 1 120.000 418.400 ; new99 his
289 CC CW H4 1 120.000 418.400 ; new99 his
290 CC CW NA 1 120.000 585.760 ; AA his
291 H4 CW NA 1 120.000 418.400 ; new99 his
292 C* CW H4 1 120.000 418.400 ; new99 trp
293 C* CW NA 1 108.700 585.760 ; AA trp
294 CT C* CW 1 125.000 585.760 ; AA trp
295 CB C* CT 1 128.600 585.760 ; AA trp
296 CB C* CW 1 106.400 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
297 CA CN NA 1 132.800 585.760 ; AA trp
298 CB CN NA 1 104.400 585.760 ; AA trp
299 CA CN CB 1 122.700 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
300 C N CT 1 121.900 418.400 ; AA general
301 C N H 1 120.000 418.400 ; new99 general, gln, asn,changed based on NMA nmodes
302 CT N H 1 118.040 418.400 ; new99 general, changed based on NMA nmodes
303 CT N CT 1 118.000 418.400 ; AA pro (DETAR JACS 99,1232)
304 H N H 1 120.000 292.880 ; ade,cyt,gua,gln,asn **
305 C N* CM 1 121.600 585.760 ;
306 C N* CT 1 117.600 585.760 ;
307 C N* H 1 119.200 418.400 ; new99
308 CB N* CK 1 105.400 585.760 ;
309 CB N* CT 1 125.800 585.760 ;
310 CB N* H 1 125.800 418.400 ; new99
311 CK N* CT 1 128.800 585.760 ;
312 CK N* H 1 128.800 418.400 ; new99 for unmethylated n.a. bases,chngd bsd NMA nmodes
313 CM N* CT 1 121.200 585.760 ;
314 CM N* H 1 121.200 418.400 ; new99 for unmethylated n.a. bases,chngd bsd NMA nmodes
315 CA N2 H 1 120.000 418.400 ; new99
316 H N2 H 1 120.000 292.880 ;
317 CT N2 H 1 118.400 418.400 ; new99 arg
318 CA N2 CT 1 123.200 418.400 ; AA arg
319 CT N3 H 1 109.500 418.400 ; AA lys, changed based on NMA nmodes
320 CT N3 CT 1 109.500 418.400 ; AA pro/nt
321 H N3 H 1 109.500 292.880 ; AA lys, AA(end)
322 C NA C 1 126.400 585.760 ;
323 C NA CA 1 125.200 585.760 ;
324 C NA H 1 116.800 418.400 ; new99
325 CA NA H 1 118.000 418.400 ; new99
326 CC NA CR 1 120.000 585.760 ; AA his
327 CC NA H 1 120.000 418.400 ; new99 his
328 CR NA CW 1 120.000 585.760 ; AA his
329 CR NA H 1 120.000 418.400 ; new99 his
330 CW NA H 1 120.000 418.400 ; new99 his
331 CN NA CW 1 111.600 585.760 ; AA trp
332 CN NA H 1 123.100 418.400 ; new99 trp
333 CB NB CK 1 103.800 585.760 ;
334 CC NB CR 1 117.000 585.760 ; AA his
335 CR NB CV 1 117.000 585.760 ; AA his
336 C NC CA 1 120.500 585.760 ;
337 CA NC CB 1 112.200 585.760 ;
338 CA NC CQ 1 118.600 585.760 ;
339 CB NC CQ 1 111.000 585.760 ;
340 C OH HO 1 113.000 418.400 ; new99
341 CT OH HO 1 108.500 460.240 ;
342 HO OH P 1 108.500 376.560 ;
343 CT OS CT 1 109.500 502.080 ;
344 CT OS P 1 120.500 836.800 ;
345 P OS P 1 120.500 836.800 ;
346 O2 P OH 1 108.230 376.560 ;
347 O2 P O2 1 119.900 1171.520 ;
348 O2 P OS 1 108.230 836.800 ;
349 OH P OS 1 102.600 376.560 ;
350 OS P OS 1 102.600 376.560 ;
351 CT S CT 1 98.900 518.816 ; AA met
352 CT S S 1 103.700 569.024 ; AA cyx (SCHERAGA JPC 79,1428)
353 CT SH HS 1 96.000 359.824 ; changed from 44.0 based on methanethiol nmodes
354 HS SH HS 1 92.070 292.880 ; AA cys
355 F CT F 1 109.100 644.336 ; JCC,13,(1992),963;
356 F CT H1 1 109.500 418.400 ; new99
357 N C N 1 120.000 585.760 ; Added for Urea (same as N2-CA-N2) - EJS
359 [ dihedraltypes ]
360 ;i j k l func phase kd pn
361 CA CA CA OH 4 180.00 4.60240 2 ; new99
362 H5 O C OH 4 180.00 4.60240 2 ; new99
363 H5 O C OS 4 180.00 4.60240 2 ; new99
364 CM CT CM HA 4 180.00 4.60240 2 ; new99
365 CA CA CA Br 4 180.00 4.60240 2 ; new99
366 CM H4 C O 4 180.00 4.60240 2 ; new99
367 C CT N H 4 180.00 4.60240 2 ; new99
368 C CT N O 4 180.00 4.60240 2 ; new99
369 CB CK N* CT 4 180.00 4.18400 2 ;
370 CK CB N* CT 4 180.00 4.18400 2 ;
371 C CM N* CT 4 180.00 4.18400 2 ; dac guess, 9/94
372 CT N* C CM 4 180.00 4.18400 2 ;
373 CM C CM CT 4 180.00 4.60240 2 ;
374 CT O C OH 4 180.00 43.93200 2 ;
375 NA CV CC CT 4 180.00 4.60240 2 ;
376 NB CW CC CT 4 180.00 4.60240 2 ;
377 NA CW CC CT 4 180.00 4.60240 2 ;
378 CW CB C* CT 4 180.00 4.60240 2 ;
379 CA CA CA CT 4 180.00 4.60240 2 ;
380 C CM CM CT 4 180.00 4.60240 2 ; dac guess, 9/94
381 NC CM CA N2 4 180.00 4.60240 2 ; dac guess, 9/94
382 CB NC CA N2 4 180.00 4.60240 2 ; dac, 10/94
383 NA NC CA N2 4 180.00 4.60240 2 ; dac, 10/94
384 CA CA C OH 4 180.00 4.60240 2 ;
385 CT CV CC NA 4 180.00 4.60240 2 ;
386 CT CW CC NB 4 180.00 4.60240 2 ;
387 CT CW CC NA 4 180.00 4.60240 2 ;
388 CB CT C* CW 4 180.00 4.60240 2 ;
389 CM N2 CA NC 4 180.00 4.60240 2 ;
390 CB N2 CA NC 4 180.00 4.60240 2 ;
391 N2 NA CA NC 4 180.00 4.60240 2 ;
392 N N C O 4 180.00 43.93200 2 ; urea
393 X O2 C O2 4 180.00 43.93200 2 ; JCC,7,(1986),230
394 X N2 CA N2 4 180.00 43.93200 2 ; JCC,7,(1986),230
395 X CT N CT 4 180.00 4.18400 2 ; JCC,7,(1986),230
396 X X C O 4 180.00 43.93200 2 ; JCC,7,(1986),230
397 X X N H 4 180.00 4.18400 2 ; JCC,7,(1986),230
398 X X N2 H 4 180.00 4.18400 2 ; JCC,7,(1986),230
399 X X NA H 4 180.00 4.18400 2 ; JCC,7,(1986),230
400 X X CA HA 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes
401 X X CW H4 4 180.00 4.60240 2 ;
402 X X CR H5 4 180.00 4.60240 2 ;
403 X X CV H4 4 180.00 4.60240 2 ;
404 X X CQ H5 4 180.00 4.60240 2 ;
405 X X CK H5 4 180.00 4.60240 2 ;
406 X X CM H4 4 180.00 4.60240 2 ;
407 X X CM HA 4 180.00 4.60240 2 ;
408 X X CA H4 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes
409 X X CA H5 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes
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