1 ; Some esoteric OPLS atomtypes are not freely available (or depreciated).
2 ; Interaction types involving these have been commented out.
6 OW HW 1 0.09572 502080.0 ; For TIP4F Water - wlj 1/98
7 OW LP 1 0.01750 753120.0 ; -idem-
8 C* HC 1 0.10800 284512.0 ;
9 C C3 1 0.15220 265265.6 ; END
10 C_2 C3 1 0.15220 265265.6 ; END
11 C_3 C3 1 0.15220 265265.6 ; END
12 C CA 1 0.14900 334720.0 ; wlj 8/97
13 C_2 CA 1 0.14900 334720.0 ; wlj 8/97
14 C_3 CA 1 0.14900 334720.0 ; wlj 8/97
15 C CB 1 0.14190 374049.6 ; GUA
16 C_2 CB 1 0.14190 374049.6 ; GUA
17 C_3 CB 1 0.14190 374049.6 ; GUA
18 C CM 1 0.14440 343088.0 ; THY
19 C_2 CM 1 0.14440 343088.0 ; THY
20 C_3 CM 1 0.14440 343088.0 ; THY
21 C CS 1 0.14900 334720.0 ;
22 C_2 CS 1 0.14900 334720.0 ;
23 C_3 CS 1 0.14900 334720.0 ;
24 C CT 1 0.15220 265265.6 ;
25 C_2 CT 1 0.15220 265265.6 ;
26 C_3 CT 1 0.15220 265265.6 ;
27 C CT_2 1 0.15220 265265.6 ; AA Calpha
28 C_3 CT_2 1 0.15220 265265.6 ; AA C-term
29 C N 1 0.13350 410032.0 ; AA
30 C_2 N 1 0.13350 410032.0 ; AA
31 C_3 N 1 0.13350 410032.0 ; AA
32 C N* 1 0.13830 354803.2 ; CYT,URA
33 C_2 N* 1 0.13830 354803.2 ; CYT,URA
34 C_3 N* 1 0.13830 354803.2 ; CYT,URA
35 C NA 1 0.13880 349782.4 ; URAGUA
36 C_2 NA 1 0.13880 349782.4 ; URAGUA
37 C_3 NA 1 0.13880 349782.4 ; URAGUA
38 C NC 1 0.13580 382417.6 ; CYT
39 C_2 NC 1 0.13580 382417.6 ; CYT
40 C_3 NC 1 0.13580 382417.6 ; CYT
41 C O 1 0.12290 476976.0 ; URAGUA,CYT,AA
42 C O_2 1 0.12290 476976.0 ; URAGUA,CYT,AA
43 C O_3 1 0.12290 476976.0 ; URAGUA,CYT,AA
44 C_2 O_2 1 0.12290 476976.0 ;
45 C O2 1 0.12500 548940.8 ; GLU,ASP
46 C_3 O2 1 0.12500 548940.8 ; GLU,ASP
47 C OH 1 0.13640 376560.0 ; TYR
48 NO ON 1 0.12250 460240.0 ; wlj nitro
49 CT NO 1 0.14900 313800.0 ; wlj nitro
50 CA NO 1 0.14600 334720.0 ; wlj nitro
51 CA OH 1 0.13640 376560.0 ;
52 CA OS 1 0.13640 376560.0 ; wlj
53 CB OS 1 0.13600 284512.0 ; wlj
54 CM OS 1 0.13700 376560.0 ; wlj
55 CM OH 1 0.13700 376560.0 ; wlj
56 CA O 1 0.13640 376560.0 ;
57 CA O_2 1 0.13640 376560.0 ;
58 C OS 1 0.13270 179075.2 ; J.Comp.Chem.1990,11,1181 SKF8
59 C_2 OS 1 0.13270 179075.2 ; J.Comp.Chem.1990,11,1181 SKF8
60 C* CB 1 0.14590 324678.4 ; TRP
61 C* CT 1 0.14950 265265.6 ; TRP(OL)
62 CU CT 1 0.15100 265265.6 ;
63 CR CT 1 0.15100 265265.6 ;
64 CS CT 1 0.14950 265265.6 ; wlj
65 C* CW 1 0.13520 456892.8 ; TRP
66 CA CR 1 0.13670 456892.8 ; from pyrrole- wlj
67 CA CS 1 0.14240 392459.2 ; wlj
68 CA CW 1 0.13670 456892.8 ; pyrrole- wlj
69 CQ O 1 0.13640 376560.0 ;
70 CQ O_2 1 0.13640 376560.0 ;
71 CS CW 1 0.13670 456892.8 ; wj/nm
72 CS CS 1 0.14240 392459.2 ; -idem-
73 CS CB 1 0.14240 392459.2 ; -idem-
74 CS HA 1 0.10800 307105.6 ; -idem-
75 CU NB 1 0.13200 343088.0 ; -idem-
76 CU CA 1 0.14210 392459.2 ; -idem-
77 CU HA 1 0.10800 307105.6 ; -idem-
78 NA NB 1 0.13490 334720.0 ; -idem-
79 OS NB 1 0.13990 386601.6 ; -idem-
80 OS CR 1 0.13570 386601.6 ; -idem-
81 C3 C3 1 0.15260 217568.0 ; Ethane
82 C3 NT 1 0.14480 319657.6 ; -idem-
83 CT NT 1 0.14480 319657.6 ; -idem-
84 NT NT 1 0.14450 292880.0 ; wlj
85 CO OS 1 0.13800 267776.0 ; Acetal- wlj 2/93
86 CO C3 1 0.15260 217568.0 ; -idem-
87 CW OS 1 0.13600 284512.0 ; Furan - wlj 4/97
88 C3 CM 1 0.15100 265265.6 ; THY(use std C-C)
89 C3 N 1 0.14490 282001.6 ; TEST!!!!
90 C3 N* 1 0.14750 282001.6 ; 9 methyl bases
91 C3 N2 1 0.14630 282001.6 ; ARG(OL)
92 C3 N3 1 0.14710 307105.6 ;
93 C3 OH 1 0.14250 323004.8 ; SUG(OL),SER
94 C3 OS 1 0.14250 267776.0 ; DMP
95 C3 S 1 0.18100 185769.6 ; MET(OL)
96 C3 SH 1 0.18100 185769.6 ; CYS(OL)
97 CA CA 1 0.14000 392459.2 ; TRP,TYR,PHE
98 CA C! 1 0.14000 392459.2 ;
99 C! C! 1 0.14600 322168.0 ; wlj
100 C! CS 1 0.14600 322168.0 ; wlj
101 C! CU 1 0.14600 322168.0 ; wlj
102 C! CV 1 0.14600 322168.0 ; wlj
103 C! CW 1 0.14600 322168.0 ; wlj
104 C! CR 1 0.14600 322168.0 ; wlj
105 C! C 1 0.14600 322168.0 ; wlj
106 C! C_2 1 0.14600 322168.0 ; wlj
107 C! C_3 1 0.14600 322168.0 ; wlj
108 C! CM 1 0.14600 322168.0 ; wlj
109 C! NA 1 0.14400 322168.0 ; wlj
110 CA CB 1 0.14040 392459.2 ; ADE
111 CA CM 1 0.14330 357313.6 ;
112 CA CN 1 0.14000 392459.2 ; TRP
113 CA CT 1 0.15100 265265.6 ; PHE,TYR
114 CA CY 1 0.14900 265265.6 ; wlj
115 CW CT 1 0.15040 265265.6 ; jtr: HID CB-CG
116 CV CT 1 0.15040 265265.6 ; jtr: HIE CB-CG
117 CX CT 1 0.15040 265265.6 ; jtr: HIP CB-CG
118 CX CA 1 0.15040 265265.6 ;
119 CX CX 1 0.13700 435136.0 ; copy from CV-CW for HIP
120 CX NA 1 0.13810 357313.6 ; jtr- HIP
121 CX HA 1 0.10800 307105.6 ; jtr- HIP
122 CA NY 1 0.13850 319657.6 ; jtr- neutral Arg; MLL
123 CA NZ 1 0.12610 418400.0 ; jtr- neutral Arg; MLL
124 NY H 1 0.10100 363171.2 ; jtr- neutral Arg; MLL
125 NY H3 1 0.10100 363171.2 ; jtr- neutral Arg; MLL
126 NZ H 1 0.10100 363171.2 ; jtr- neutral Arg; MLL
127 NZ H3 1 0.10100 363171.2 ; jtr- neutral Arg; MLL
128 CT NY 1 0.14480 319657.6 ; jtr- neutral Arg; MLL
129 CA N2 1 0.13400 402500.8 ; ARG
130 CQ N2 1 0.13400 402500.8 ; wlj
131 CR N2 1 0.13400 402500.8 ; wlj
132 CA NT 1 0.13400 402500.8 ; wj/rr anilines
133 CA NA 1 0.13810 357313.6 ; GUA
134 CQ N 1 0.13810 357313.6 ; wlj
135 CA NC 1 0.13390 404174.4 ; ADE,GUA,CYT
136 C! NC 1 0.13390 404174.4 ; wlj
137 NC NC 1 0.13200 418400.0 ; wlj pyridazine
138 NC NZ 1 0.12400 460240.0 ; wlj azide
139 NZ NZ 1 0.11200 460240.0 ; wlj azide
140 CA HA 1 0.10800 307105.6 ; PHE, etc.
141 CB CB 1 0.13700 435136.0 ; ADE,GUA
142 CR CS 1 0.13700 435136.0 ; wj
143 CV CW 1 0.13700 435136.0 ; wlj imidazole
144 CB CN 1 0.14190 374049.6 ; TRP
145 CB N* 1 0.13740 364844.8 ; ADE,GUA
146 CB NA 1 0.13740 364844.8 ; wlj
147 CB NB 1 0.13910 346435.2 ; ADE,GUA,HIS
148 CB NC 1 0.13540 385764.8 ; ADE,GUA
149 CR NC 1 0.13540 385764.8 ; wj
150 CW CW 1 0.13750 428441.6 ;
151 CK HA 1 0.10800 284512.0 ;
152 CK H5 1 0.10800 307105.6 ;
153 CK N* 1 0.13710 368192.0 ;
154 CK NA 1 0.13710 368192.0 ;
155 CK NB 1 0.13040 442667.2 ;
156 CM CM 1 0.13400 459403.2 ; wlj
157 CM C= 1 0.13400 459403.2 ; wlj
158 CW C= 1 0.13650 459403.2 ;
159 C= C= 1 0.14600 322168.0 ; wlj 1,3-diene 3/97
160 C C 1 0.15100 292880.0 ; wlj oxalic acid, etc.
161 C C_2 1 0.15100 292880.0 ; wlj oxalic acid, etc.
162 C C_3 1 0.15100 292880.0 ; wlj oxalic acid, etc.
163 C= C 1 0.14600 322168.0 ; wlj acrolein
164 C= C_2 1 0.14600 322168.0 ; wlj acrolein
165 C= C_3 1 0.14600 322168.0 ; wlj acrolein
166 CT C+ 1 0.14600 445847.0 ; wlj- JACS 94, 4632 (1972)
167 C+ HC 1 0.10840 445847.0 ; wlj- -idem-
168 CM CT 1 0.15100 265265.6 ; wlj
169 C= CT 1 0.15100 265265.6 ; wlj
170 CM HC 1 0.10800 284512.0 ; wlj
171 CM H4 1 0.10800 307105.6 ;
172 C= HC 1 0.10800 284512.0 ; wlj
173 HC C 1 0.10900 284512.0 ; wlj 7/96
174 HC C_2 1 0.10900 284512.0 ; wlj 7/96
175 HC C_3 1 0.10900 284512.0 ; wlj 7/96
176 CT CZ 1 0.14700 326352.0 ; wlj 9/98 do 11/98
177 CA CZ 1 0.14510 334720.0 ; wlj 9/98
178 CY CZ 1 0.14510 334720.0 ; wlj
179 CZ NZ 1 0.11570 543920.0 ; wlj 9/98
180 CZ CZ 1 0.12100 962320.0 ; do 11/98- JPOC, 9, 191 (1996)
181 HC CZ 1 0.10800 351456.0 ; do 01/99- JPOC, 9, 191 (1996)
182 CM N* 1 0.13650 374886.4 ;
183 CM NA 1 0.13650 374886.4 ; copy from above for CytH+ (jtr 5-14-91)
184 CN NA 1 0.13800 358150.4 ; TRP
185 CQ HA 1 0.10800 307105.6 ;
186 CQ H5 1 0.10800 307105.6 ;
187 CQ NC 1 0.13240 420073.6 ;
188 CR HA 1 0.10800 307105.6 ;
189 CR H5 1 0.10800 307105.6 ;
190 CR NA 1 0.13430 399153.6 ; HIS
191 CR NB 1 0.13350 408358.4 ; HIS(MOD)
192 CT CT 1 0.15290 224262.4 ; CHARMM 22 parameter file
193 CT CT_2 1 0.15290 224262.4 ; AA Calpha
194 CT CT_3 1 0.15290 224262.4 ; Pro CD
195 CT CT_4 1 0.15290 224262.4 ; Trifluoroethanol
196 CT HC 1 0.10900 284512.0 ; CHARMM 22 parameter file
197 CT_2 HC 1 0.10900 284512.0 ; AA Calpha
198 CT_3 HC 1 0.10900 284512.0 ; Pro CD
199 CT_4 HC 1 0.10900 284512.0 ; Trifluoroethanol
200 CT_3 N 1 0.14490 282001.6 ; Pro CD
201 CT_3 NT 1 0.14490 282001.6 ; Pro CD
202 CT N 1 0.14490 282001.6 ;
203 CT_2 N 1 0.14490 282001.6 ; AA Calpha
204 CT_2 NT 1 0.14480 319657.6 ; -idem-
205 CT NC 1 0.14490 282001.6 ; wj azide
206 CY N 1 0.14490 282001.6 ; wj
207 CT N* 1 0.14750 282001.6 ;
208 CT NA 1 0.14750 282001.6 ; copy from above for CytH+ (jtr 5-14-91)
209 CT N2 1 0.14630 282001.6 ; ARG(OL)
210 CT N3 1 0.14710 307105.6 ; LYS(OL)
211 CT_2 N3 1 0.14710 307105.6 ; AA Calpha
212 CT_3 N3 1 0.14710 307105.6 ; Pro CD
213 CT OH 1 0.14100 267776.0 ;
214 CT_4 OH 1 0.14100 267776.0 ; ifluoroethanol
215 NT OH 1 0.14500 267776.0 ; wlj
216 NT OS 1 0.14500 267776.0 ; wlj
217 N OH 1 0.13800 334720.0 ; wlj
218 CT OS 1 0.14100 267776.0 ;
219 CT S 1 0.18100 185769.6 ; CYX(OL)
220 CY S 1 0.18100 185769.6 ; wj
221 CR S 1 0.17600 209200.0 ; wlj
222 CW S 1 0.17400 209200.0 ; wlj
223 CA SH 1 0.17400 209200.0 ; wlj
224 CT SH 1 0.18100 185769.6 ; CYS(OL)
225 CT Cl 1 0.17810 205016.0 ; wlj- from MM2 (Tet 31, 1971 (75))
226 CA Cl 1 0.17250 251040.0 ; wlj
227 CM Cl 1 0.17250 251040.0 ; wlj
228 C Cl 1 0.17900 251040.0 ; wlj
229 C_2 Cl 1 0.17900 251040.0 ; wlj
230 C_3 Cl 1 0.17900 251040.0 ; wlj
231 CZ Cl 1 0.16370 276144.0 ; wlj
232 CT Br 1 0.19450 205016.0 ; wlj
233 CA Br 1 0.18700 251040.0 ; wlj
234 CM Br 1 0.19000 251040.0 ; wlj
235 C Br 1 0.19800 251040.0 ;
236 C_2 Br 1 0.19800 251040.0 ;
237 C_3 Br 1 0.19800 251040.0 ;
238 CZ Br 1 0.17840 276144.0 ; wlj
239 CA I 1 0.20800 230120.0 ; wlj
240 CV HA 1 0.10800 307105.6 ;
241 CV H4 1 0.10800 307105.6 ;
242 CV NB 1 0.13940 343088.0 ; ADE,GUA,HIS
243 CW NB 1 0.13940 343088.0 ;
244 CW H4 1 0.10800 307105.6 ;
245 CW HA 1 0.10800 307105.6 ; pyrrole- wlj
246 CW NA 1 0.13810 357313.6 ; TRP,HIS
247 CW N 1 0.13810 357313.6 ;
248 CY CY 1 0.15090 217568.0 ; cyclopropanes- wlj
249 CY CT 1 0.15100 234304.0 ; -idem-
250 CY HC 1 0.10880 284512.0 ; -idem-
251 H N 1 0.10100 363171.2 ;
252 H N3 1 0.10100 363171.2 ;
253 H N* 1 0.10100 363171.2 ;
254 H N2 1 0.10100 363171.2 ; URA,GUA,HIS
255 H NA 1 0.10100 363171.2 ; URA,GUA,HIS
256 H NT 1 0.10100 363171.2 ;
257 H3 N2 1 0.10100 363171.2 ; ADE,GUA,CYT,GLN,ASN,ARG
258 H3 N3 1 0.10100 363171.2 ; LYS(OL)
259 HO OH 1 0.09450 462750.4 ; SUG(OL) wlj mod 0.96-> 0.945
260 HO OS 1 0.09450 462750.4 ; SUG(OL) 6/6/94
261 HS SH 1 0.13360 229283.2 ; CYS(OL)
262 LP S 1 0.06790 502080.0 ;
263 LP SH 1 0.06790 502080.0 ;
264 O2 P 1 0.14800 439320.0 ; SUG(OL)
265 O P 1 0.14800 439320.0 ;
266 OH P 1 0.16100 192464.0 ; SUG(OL)
267 OS P 1 0.16100 192464.0 ; SUG(OL)
268 CT P 1 0.18430 177401.6 ; wlj 11/95 MM3 based JACS 114, 8536 (92)
269 CA P 1 0.17800 184096.0 ;
270 CT P+ 1 0.18200 177401.6 ; wlj 9/97
271 S S 1 0.20380 138908.8 ; CYX(OL) SCHERAGA
272 CT C3 1 0.15260 217568.0 ; Added DSM (from C3-CH)
273 CA NB 1 0.13910 346435.2 ; Added DSM (from CB-NB)
274 CA N 1 0.13810 357313.6 ; Added DSM (from GUA)
275 CB CT 1 0.15100 265265.6 ; Added DSM (from CA-CT)
276 CT F 1 0.13320 307105.6 ; PAK CT-F for CHF3 (emd 5-09-94)
277 CA F 1 0.13540 351456.0 ; wlj
278 CM F 1 0.13400 351456.0 ; wlj
279 CZ F 1 0.12790 376560.0 ; wlj
280 C F 1 0.13570 351456.0 ; wlj
281 C_2 F 1 0.13570 351456.0 ; wlj
282 C_3 F 1 0.13570 351456.0 ; wlj
283 CT CO 1 0.15290 224262.4 ; =CT-CT- wd 3/95
284 OH CO 1 0.13800 267776.0 ; =CO-OS- wd 3/96
285 HC CO 1 0.10900 284512.0 ; =CT-HC- wd 3/95
286 SY C3 1 0.18100 185769.6 ;
287 SY CA 1 0.17700 284512.0 ;
288 SY OY 1 0.14400 585760.0 ;
289 SZ OY 1 0.15300 585760.0 ;
290 SY N 1 0.16700 363171.2 ;
291 SY CT 1 0.17700 284512.0 ;
292 SZ CT 1 0.17900 284512.0 ;
293 U OU 1 0.18000 418400.0 ; J Phys Chem 97, 5685 (1993)
294 CA S 1 0.17600 209200.0 ; thioanisole
295 CM S 1 0.17600 209200.0 ;
296 CM CY 1 0.15100 265265.6 ;
297 CY NT 1 0.14480 319657.6 ;
298 SY NT 1 0.17700 284512.0 ;
299 C NT 1 0.15220 265265.6 ;
300 C_2 NT 1 0.15220 265265.6 ;
301 C_3 NT 1 0.15220 265265.6 ;
302 C CW 1 0.14900 334720.0 ;
303 C_2 CW 1 0.14900 334720.0 ;
304 C_3 CW 1 0.14900 334720.0 ;
307 ; this section is implemented manually from bond & angle values
308 ; account for larger inertia with heavy hydrogens
310 ; constraints for the rigid NH3 groups
314 ; constraints for rigid umbrella-shaped NH2 group
318 ; constraints for 1st type rigid CH3 (angle *-CT-HC is 109.5)
328 MCH3A MCH3A 2 0.184320
329 ; constraints for 2nd type rigid CH3 (angle *-CT-HC is 110.7)
331 MCH3B CT_2 2 0.205384
332 MCH3B CT_3 2 0.205384
334 MCH3B MCH3B 2 0.182913
336 ; no heavy hydrogens.
337 ; constraints for the rigid NH3 groups
341 ; constraints for rigid umbrella-shaped NH2 group
345 ; constraints for 1st type rigid CH3 (angle *-CT-HC is 109.5)
355 MCH3A MCH3A 2 0.092160
356 ; constraints for 2nd type rigid CH3 (angle *-CT-HC is 110.7)
358 MCH3B CT_2 2 0.167031
359 MCH3B CT_3 2 0.167031
361 MCH3B MCH3B 2 0.091456
363 ; angle-derived constraints for OH and SH groups in proteins
364 ; The constraint A-C is calculated from the angle A-B-C and bonds A-B, B-C.
375 HW OW HW 1 109.500 627.600 ; For TIP4F Water - wj 1/98
376 HW OW LP 1 54.750 418.400 ; For TIP4F Water - wj 1/98
377 OU U OU 1 180.000 1255.200 ; J Phys Chem 97, 5685 (1993)
378 HC C* CW 1 126.800 292.880 ;
379 HC C* CB 1 126.800 292.880 ;
380 HC CS CW 1 126.800 292.880 ;
381 HC CS CB 1 126.800 292.880 ;
382 HA CA CW 1 126.900 292.880 ; wlj - pyrrole
383 HC C= CW 1 122.000 292.880 ; wlj
384 HA CW CA 1 130.700 292.880 ; wlj
385 HA CW C= 1 130.700 292.880 ; wlj
386 HA CW NA 1 121.600 292.880 ; wlj
387 CT CW NA 1 121.600 585.760 ; wlj
388 C! CW NA 1 121.600 585.760 ; wlj
389 CT CW OS 1 121.600 585.760 ; wlj
390 C! CW OS 1 121.600 585.760 ; wlj
391 CA CW NA 1 121.600 585.760 ; wlj
392 HA CW CV 1 130.700 292.880 ; wlj - imidazole
393 HA CV CW 1 128.200 292.880 ; wlj
394 HC CT CZ 1 108.500 292.880 ; wlj
395 CT CT CR 1 114.000 527.184 ;
396 CT CT CZ 1 112.700 488.273 ; wlj
397 CT CZ CZ 1 180.000 1255.200 ; do 11/98 - JPOC, 9, 191(1996)
398 CA CZ CZ 1 180.000 1338.880 ; wlj
399 HC CZ CZ 1 180.000 937.216 ; do 1/99 - JPOC, 9, 191(1996)
400 CA CA CZ 1 120.000 585.760 ; wlj
401 CA CA CR 1 120.000 527.184 ;
402 CA CA CX 1 120.000 711.280 ;
403 CA CR NB 1 111.000 585.760 ; wlj
404 CT CZ NZ 1 180.000 1255.200 ; wlj
405 N2 CZ NZ 1 180.000 1255.200 ; wlj
406 CA CZ NZ 1 180.000 1255.200 ; wlj
407 CT CX NA 1 121.600 585.760 ; jtr - copy from CT-CW-NA for HIP
408 HA CX CX 1 130.700 292.880 ; jtr - copy from HA-CW-CV for HIP
409 CX CX NA 1 106.300 585.760 ; jtr - copy from CV-CW-NA for HIP
410 CX NA CR 1 109.800 585.760 ; jtr - copy from CW-NA-CR for HIP
411 C3 C N 1 116.600 585.760 ; ACET(OL) BENEDETTI
412 C3 C O 1 120.400 669.440 ; ACET(OL)
413 C3 C O_2 1 120.400 669.440 ; ACET(OL)
414 C3 C O_3 1 120.400 669.440 ; ACET(OL)
415 C3 C_2 O_2 1 120.400 669.440 ; ACET(OL)
416 C3 C_3 O2 1 117.000 585.760 ; GLU(OL) SCH JPC 79,2379
417 CA C CA 1 120.000 711.280 ; TYR(OL) GELIN
418 CA C_2 CA 1 120.000 711.280 ; TYR(OL) GELIN
419 CA C OH 1 120.000 585.760 ; TYR(OL) GELIN
420 CA CA O 1 120.000 585.760 ;
421 CA CA OH 1 120.000 585.760 ;
422 CA CA SH 1 120.000 585.760 ; wlj
423 CA CA OS 1 120.000 585.760 ; wlj
424 CM CM OS 1 123.000 585.760 ; wlj
425 C= CM OS 1 123.000 585.760 ; wlj
426 CM CM OH 1 123.000 585.760 ; wlj
427 C= CM OH 1 123.000 585.760 ; wlj
428 CB C NA 1 111.300 585.760 ; GUA
429 CB C_2 NA 1 111.300 585.760 ; GUA
430 CB C O 1 128.800 669.440 ; GUA
431 CB C O_2 1 128.800 669.440 ; GUA
432 CB C O_3 1 128.800 669.440 ; GUA
433 CB C_2 O_2 1 128.800 669.440 ; GUA
434 CB C N 1 111.300 585.760 ; wlj
435 CS C O 1 128.200 669.440 ; wj
436 CS C O_2 1 128.200 669.440 ; wj
437 CS C O_3 1 128.200 669.440 ; wj
438 CS C_2 O_2 1 128.200 669.440 ; wj
439 CM C NA 1 114.100 585.760 ; THY
440 CM C_2 NA 1 114.100 585.760 ; THY
441 CM C O 1 125.300 669.440 ; THY
442 CM C O_2 1 125.300 669.440 ; THY
443 CM C O_3 1 125.300 669.440 ; THY
444 CM C_2 O_2 1 125.300 669.440 ; THY
445 CM C C 1 117.200 669.440 ; (JP 1-6-91)
446 CM C C_2 1 117.200 669.440 ; (JP 1-6-91)
447 CM C C_3 1 117.200 669.440 ; (JP 1-6-91)
448 CM C_2 C 1 117.200 669.440 ; (JP 1-6-91)
449 CM C_2 C_2 1 117.200 669.440 ; (JP 1-6-91)
450 CM C_2 C_3 1 117.200 669.440 ; (JP 1-6-91)
451 CM C OH 1 108.000 585.760 ;
452 C= C O 1 124.000 669.440 ; wlj
453 C= C O_2 1 124.000 669.440 ; wlj
454 C= C O_3 1 124.000 669.440 ; wlj
455 C= C_2 O_2 1 124.000 669.440 ; wlj
456 C= C OH 1 108.000 585.760 ;
457 C= C HC 1 116.000 669.440 ; wlj
458 C= C_2 HC 1 116.000 669.440 ; wlj
459 CT C N 1 116.600 585.760 ;
460 CT_2 C N 1 116.600 585.760 ;
461 CA C N 1 115.500 585.760 ; wlj 8/97 benzamide
462 CM C N 1 115.500 585.760 ; wlj
463 CT C O 1 120.400 669.440 ;
464 CT C O_2 1 120.400 669.440 ;
465 CT C O_3 1 120.400 669.440 ;
466 CT C_2 O_2 1 120.400 669.440 ;
467 CT_2 C O 1 120.400 669.440 ;
468 CT_2 C O_2 1 120.400 669.440 ;
469 CT_2 C O_3 1 120.400 669.440 ;
470 CT_2 C_2 O_2 1 120.400 669.440 ; 4
471 CA C O 1 120.400 669.440 ; wlj
472 CA C O_2 1 120.400 669.440 ; wlj
473 CA C O_3 1 120.400 669.440 ; wlj
474 CA C_2 O_2 1 120.400 669.440 ; wlj
475 CT NO ON 1 117.500 669.440 ; wlj nitro
476 CA NO ON 1 117.500 669.440 ; wlj nitro
477 CT CT NO 1 111.100 527.184 ; wlj nitro
478 HC CT NO 1 105.000 292.880 ; wlj nitro
479 CA CA NO 1 120.000 711.280 ; wlj nitro
480 HC C N 1 114.000 334.720 ; wlj
481 HC C OS 1 115.000 334.720 ; -idem-
482 HC C_2 OS 1 115.000 334.720 ; -idem-
483 HC C OH 1 115.000 334.720 ; -idem-
484 O C HC 1 123.000 292.880 ; wlj
485 O_2 C HC 1 123.000 292.880 ; wlj
486 O_3 C HC 1 123.000 292.880 ; wlj
487 O_2 C_2 HC 1 123.000 292.880 ; wlj
488 NC C HC 1 122.000 292.880 ; wlj
489 NC C_2 HC 1 122.000 292.880 ; wlj
490 CT C OH 1 108.000 585.760 ; RCOOH wlj 2/15/95
491 CT_2 C OH 1 108.000 585.760 ;
492 CT C CT 1 116.000 585.760 ; wlj 7/96
493 CT C_2 CT 1 116.000 585.760 ; wlj 7/96
494 CT C CA 1 116.000 585.760 ; wlj
495 CT C_2 CA 1 116.000 585.760 ; wlj
496 C= C CT 1 116.000 585.760 ; wlj
497 C= C_2 CT 1 116.000 585.760 ; wlj
498 CT C_3 O2 1 117.000 585.760 ; GLU(OL) SCH JPC 79,2379
499 CT_2 C_3 O2 1 117.000 585.760 ; GLU(OL) SCH JPC 79,2379
500 CT CT Cl 1 109.800 577.392 ; wlj - from MM2
501 C CT Cl 1 109.800 577.392 ; wlj
502 C CT_2 Cl 1 109.800 577.392 ;
503 CA CA Cl 1 120.000 627.600 ;
504 CM CM Cl 1 121.500 627.600 ;
505 Cl CM HC 1 114.000 502.080 ;
506 Cl CT Cl 1 111.700 652.704 ;
507 HC CT Cl 1 107.600 426.768 ;
508 CT CT Br 1 110.000 577.392 ;
509 C CT Br 1 109.800 577.392 ;
510 C_2 CT Br 1 109.800 577.392 ;
511 C_3 CT Br 1 109.800 577.392 ;
512 CT C Cl 1 109.000 627.600 ;
513 CT C_2 Cl 1 109.000 627.600 ; wlj
514 CT C Br 1 109.000 627.600 ; wlj
515 CT C_2 Br 1 109.000 627.600 ; wlj
516 O C Cl 1 119.000 627.600 ; wlj
517 O_2 C Cl 1 119.000 627.600 ; wlj
518 O_3 C Cl 1 119.000 627.600 ; wlj
519 O_2 C_2 Cl 1 119.000 627.600 ; wlj
520 O C Br 1 119.000 627.600 ; wlj
521 O_2 C Br 1 119.000 627.600 ; wlj
522 O_3 C Br 1 119.000 627.600 ; wlj
523 O_2 C_2 Br 1 119.000 627.600 ; wlj
524 CA CA Br 1 120.000 627.600 ; wlj
525 CM CM Br 1 120.000 627.600 ; wlj
526 Br CM HC 1 114.000 502.080 ; wlj
527 Br CT Br 1 111.700 652.704 ; wlj
528 HC CT Br 1 107.600 426.768 ; wlj
529 CA CA I 1 120.000 627.600 ; wlj
530 CA CA F 1 120.000 669.440 ; wlj
531 CM CM F 1 121.500 669.440 ; wlj
532 C CM F 1 121.500 669.440 ; wlj
533 F CM HC 1 112.000 418.400 ; wlj
534 F CM F 1 108.000 669.440 ; wlj
535 F C O 1 121.000 669.440 ; wlj
536 F C O_2 1 121.000 669.440 ; wlj
537 F C O_3 1 121.000 669.440 ; wlj
538 F C_2 O_2 1 121.000 669.440 ; wlj
539 F C CT 1 111.000 669.440 ; wlj
540 F C_2 CT 1 111.000 669.440 ; wlj
541 N C O 1 122.900 669.440 ; AA(OL)
542 N C O_2 1 122.900 669.440 ; AA(OL)
543 N C O_3 1 122.900 669.440 ; AA(OL)
544 N C_2 O_2 1 122.900 669.440 ; AA(OL)
545 N C N 1 114.200 585.760 ; copy from above for Urea (jtr 5-14-91)
546 N C_2 N 1 114.200 585.760 ; copy from above for Urea (jtr 5-14-91)
547 N* C NA 1 115.400 585.760 ; URA
548 N* C_2 NA 1 115.400 585.760 ; URA
549 N* C NC 1 118.600 585.760 ; CYT
550 N* C_2 NC 1 118.600 585.760 ; CYT
551 NA C NA 1 118.600 585.760 ; copy from above for CytH+ (jtr 5-14-91)
552 NA C_2 NA 1 118.600 585.760 ; copy from above for CytH+ (jtr 5-14-91)
553 N* C O 1 120.900 669.440 ; URA,CYT
554 N* C O_2 1 120.900 669.440 ; URA,CYT
555 N* C O_3 1 120.900 669.440 ; URA,CYT
556 N* C_2 O_2 1 120.900 669.440 ; URA,CYT
557 NA C O 1 120.600 669.440 ; URA(2),GUA
558 NA C O_2 1 120.600 669.440 ; URA(2),GUA
559 NA C O_3 1 120.600 669.440 ; URA(2),GUA
560 NA C_2 O_2 1 120.600 669.440 ; URA(2),GUA
561 NC C O 1 122.500 669.440 ; CYT
562 NC C O_2 1 122.500 669.440 ; CYT
563 NC C O_3 1 122.500 669.440 ; CYT
564 NC C_2 O_2 1 122.500 669.440 ; CYT
565 NC C NA 1 118.600 585.760 ;
566 NC C_2 NA 1 118.600 585.760 ;
567 NA CM H4 1 119.100 292.880 ;
568 N CA HA 1 119.100 292.880 ; wlj
569 ON NO ON 1 125.000 669.440 ; wlj nitro
570 O_3 C OH 1 121.000 669.440 ; RCOOH wlj 2/15/95
571 O2 C_3 O2 1 126.000 669.440 ; GLU(OL) SCH JPC 79,2379
572 CB C* CT 1 128.600 585.760 ; TRP(OL)
573 CB C* CW 1 106.400 711.280 ; TRP(OL)
574 CT C* CW 1 125.000 585.760 ; TRP(OL)
575 CB CS CT 1 128.600 585.760 ;
576 CB CS CW 1 106.400 711.280 ;
577 CT CS CW 1 125.000 585.760 ; TRP(OL)
578 CT CT NT 1 109.470 470.281 ; wlj - MM3 based - JACS 112, 8314 (90)
579 C3 CT NT 1 109.470 470.281 ; wlj - MM3 based - JACS 112, 8314 (90)
580 CT CT_2 NT 1 109.470 470.281 ;
581 C CA CA 1 120.000 711.280 ; TYR(OL)
582 C_2 CA CA 1 120.000 711.280 ; TYR(OL)
583 C_3 CA CA 1 120.000 711.280 ; TYR(OL)
584 C CA HA 1 120.000 292.880 ;
585 C_2 CA HA 1 120.000 292.880 ;
586 C_3 CA HA 1 120.000 292.880 ;
587 CA CA CA 1 120.000 527.184 ; PHE(OL)
588 CA C! CA 1 120.000 527.184 ; wlj
589 CA C! C! 1 120.000 527.184 ; wlj
590 CA CA C! 1 120.000 527.184 ; wlj
591 CA C! CR 1 120.000 527.184 ; wlj
592 CA C! CS 1 120.000 527.184 ; wlj
593 CA C! CW 1 120.000 527.184 ; wlj
594 CA C! CU 1 120.000 527.184 ; wlj
595 CA C! CV 1 120.000 527.184 ; wlj
596 CA CA CB 1 120.000 527.184 ; TRP(OL)
597 CA CA CN 1 120.000 711.280 ; TRP(OL)
598 CA CA CM 1 124.000 585.760 ; wlj/mp
599 CA CM CT 1 119.700 711.280 ; wlj/mp
600 CA CM C= 1 117.000 711.280 ;
601 CA CA CT 1 120.000 585.760 ; PHE(OL)
602 CA CA NT 1 120.100 585.760 ; wlj/rr anilines
603 CA CA HA 1 120.000 292.880 ;
604 C! CA HA 1 120.000 292.880 ; wlj
605 CT NC CQ 1 118.600 585.760 ;
606 CT NC NZ 1 120.000 585.760 ; wlj azide
607 NC NZ NZ 1 180.000 836.800 ; wlj azide
608 CT CT NC 1 109.000 543.920 ; wlj azide
609 NC CA HA 1 116.000 292.880 ; wlj 12/96 based on pyridine
610 CA CA NC 1 124.000 585.760 ; wlj -idem-
611 CA C! NC 1 124.000 585.760 ; wlj -idem-
612 C! CA NC 1 124.000 585.760 ; wlj -idem-
613 C! C! NC 1 124.000 585.760 ; wlj -idem-
614 CA NC CA 1 117.000 585.760 ; wlj -idem-
615 CA NC C! 1 117.000 585.760 ; wlj -idem-
616 CA NC CY 1 125.800 585.760 ; wlj
617 CA CA CW 1 107.400 585.760 ; wlj 1/97 based on pyrrole
618 CV NA H 1 120.000 292.880 ;
619 CW NA CW 1 109.800 585.760 ; wlj -idem-
620 CW NA CT 1 125.800 585.760 ;
621 CV CW NA 1 106.300 585.760 ; wlj 1/97 based on imidazole
622 CV CW N 1 106.300 585.760 ; wlj imidazole
623 CW CV NB 1 111.000 585.760 ; wlj -idem-
624 CW NA CR 1 109.800 585.760 ; wlj -idem-
625 CB NA CR 1 109.800 585.760 ; wlj
626 CW C= C= 1 106.000 292.880 ; wlj
627 CA NA CK 1 109.800 585.760 ; wlj
628 NC CA CT 1 116.000 585.760 ; wlj
629 NC CQ CT 1 115.500 585.760 ; wlj
630 NC CQ O 1 122.500 669.440 ;
631 NB CV CT 1 124.500 585.760 ; wlj
632 CA CV NB 1 111.000 585.760 ; wlj
633 CA NC NC 1 117.000 585.760 ; wlj pyridazine
634 CT NC NC 1 117.000 585.760 ; wlj azo
635 OS CW CS 1 110.600 585.760 ; wlj
636 OS CW CA 1 110.600 585.760 ; wlj
637 OS CW C= 1 110.000 585.760 ; wlj furan
638 CW OS CW 1 106.500 585.760 ; wlj furan
639 CW OS CB 1 106.500 585.760 ; wlj furan
640 CR OS CB 1 106.500 585.760 ; wlj furan
641 OS CW HA 1 113.400 292.880 ; wlj furan
642 S CW HA 1 113.400 292.880 ; wlj
643 S CR CA 1 111.000 585.760 ; wlj
644 S CR HA 1 113.400 292.880 ; wlj
645 S CW CV 1 111.000 585.760 ; wlj
646 S CW CS 1 111.000 585.760 ; wlj
647 S CW N 1 115.000 585.760 ;
648 NA CW CS 1 107.700 585.760 ; wj/nm
649 CW CS CS 1 107.300 585.760 ; -idem-
650 CW CS HA 1 125.700 292.880 ; -idem-
651 CW CS C! 1 125.700 585.760 ; -idem-
652 CS CW C! 1 132.100 585.760 ; -idem-
653 CS CS C! 1 127.500 585.760 ; -idem-
654 CS CW HA 1 132.100 292.880 ; -idem-
655 CS CW CT 1 132.100 585.760 ; -idem-
656 CS CW CA 1 132.100 585.760 ; -idem-
657 CS CS HA 1 127.500 292.880 ; -idem-
658 CU NB NA 1 104.100 585.760 ; -idem-
659 CW NB NA 1 104.100 585.760 ; -idem-
660 NB CU HA 1 118.900 292.880 ; -idem-
661 NB CU CA 1 111.900 585.760 ; -idem-
662 NB CU CT 1 118.900 585.760 ; -idem-
663 NB CW CT 1 118.900 585.760 ; -idem-
664 NB CW S 1 115.000 585.760 ;
665 CU CS CW 1 103.800 585.760 ; -idem-
666 CW CS CW 1 103.800 585.760 ; -idem-
667 NB CU CS 1 111.900 585.760 ; -idem-
668 NB CW CS 1 111.900 585.760 ; -idem-
669 CA CU HA 1 128.600 292.880 ; -idem-
670 CU CA HA 1 128.200 292.880 ; -idem-
671 CU CA CW 1 103.800 585.760 ; -idem-
672 CU NB OS 1 105.300 585.760 ; -idem-
673 NB NA CW 1 113.100 468.608 ; -idem-
674 CB NA NB 1 113.100 468.608 ; -idem-
675 CR NA CT 1 125.800 585.760 ;
676 CR NA NB 1 113.100 468.608 ; -idem-
677 NB NA H 1 118.400 468.608 ; -idem-
678 NB NA CA 1 118.400 585.760 ; -idem-
679 NB NA CT 1 118.400 585.760 ; -idem-
680 CW OS NB 1 108.900 585.760 ; -idem-
681 NB CR OS 1 115.000 585.760 ; -idem-
682 NB CR S 1 115.000 585.760 ; -idem-
683 CR OS CW 1 104.000 585.760 ; -idem-
684 CV CW OS 1 108.000 585.760 ; -idem-
685 HA CR OS 1 117.000 292.880 ; -idem-
686 OS CM HC 1 114.500 292.880 ;
687 CB CA HA 1 120.000 292.880 ;
688 CB CA N2 1 123.500 585.760 ; ADE
689 CB CA NC 1 117.300 585.760 ; ADE
690 CM CA N2 1 120.100 585.760 ;
691 CA CA N2 1 120.100 585.760 ; wlj
692 CM CA NC 1 121.500 585.760 ;
693 CM CA NA 1 121.500 585.760 ; copy from above for CytH+ (jtr 5-14-91)
694 CN CA HA 1 120.000 292.880 ;
695 NY CA NY 1 111.800 585.760 ; jtr: neutral ARG
696 NZ CA NY 1 124.100 585.760 ; jtr: neutral ARG
697 CA NZ H 1 113.000 292.880 ; jtr: neutral ARG
698 CA NZ H3 1 113.000 292.880 ; jtr: neutral ARG
699 CA NY H 1 112.500 418.400 ; jtr: neutral ARG
700 CA NY H3 1 112.500 418.400 ; jtr: neutral ARG
701 CA NY CT 1 120.500 418.400 ; jtr: neutral ARG
702 H NY H 1 106.400 364.845 ; jtr: neutral ARG
703 H3 NY H3 1 106.400 364.845 ; jtr: neutral ARG
704 CT NY H 1 109.500 292.880 ; jtr: neutral ARG
705 CT NY H3 1 109.500 292.880 ; jtr: neutral ARG
706 CT CT NY 1 111.200 669.440 ; jtr: neutral ARG
707 HC CT NY 1 109.500 292.880 ; jtr: neutral ARG
708 N2 CA N2 1 120.000 585.760 ; ARG(OL)
709 N2 CA NA 1 116.000 585.760 ; GUA
710 N2 CA NC 1 119.300 585.760 ; ADE,GUA
711 N2 CQ NC 1 119.300 585.760 ; wlj
712 N2 CQ N 1 116.000 585.760 ; wlj
713 NA CA NC 1 123.300 585.760 ; GUA
714 C CB CB 1 119.200 711.280 ; GUA
715 C_2 CB CB 1 119.200 711.280 ; GUA
716 C_3 CB CB 1 119.200 711.280 ; GUA
717 C CB NB 1 130.000 585.760 ; GUA
718 C_2 CB NB 1 130.000 585.760 ; GUA
719 C_3 CB NB 1 130.000 585.760 ; GUA
720 N CQ NC 1 123.300 585.760 ; wlj
721 C CS CW 1 130.000 585.760 ; wj
722 C_2 CS CW 1 130.000 585.760 ; wj
723 C_3 CS CW 1 130.000 585.760 ; wj
724 C CB CW 1 130.000 585.760 ; wj
725 C_2 CB CW 1 130.000 585.760 ; wj
726 C_3 CB CW 1 130.000 585.760 ; wj
727 C* CB CA 1 134.900 711.280 ; TRP(OL)
728 CA CB CA 1 134.900 711.280 ; TRP(OL)
729 C* CB CN 1 108.800 711.280 ; TRP(OL)
730 CS CB CA 1 134.900 711.280 ;
731 CS CB CN 1 108.800 711.280 ;
732 CA CB CB 1 117.300 711.280 ; ADE
733 CA CB CN 1 116.200 711.280 ; TRP
734 CA CB NB 1 132.400 585.760 ; ADE
735 CB CB N* 1 106.200 585.760 ; GUA,ADE
736 CB CB NA 1 106.200 585.760 ; wlj
737 CS CR NA 1 106.200 585.760 ; wj
738 CR CS CW 1 110.400 585.760 ; wj
739 CB CB NC 1 127.700 585.760 ; GUA,ADE
740 CB CB N 1 127.700 585.760 ; wj
741 CS CR NC 1 127.700 585.760 ; wj
742 N* CB NC 1 126.200 585.760 ; GUA,ADE
743 NA CB NC 1 126.200 585.760 ; wlj
744 NB CB N 1 126.200 585.760 ; wj
745 NB CR N 1 126.200 585.760 ; wj
746 NA CR NC 1 126.200 585.760 ; wj
747 CT CW CV 1 130.700 585.760 ; jtr: HID CB-CG-CD2
748 CT CV CW 1 130.700 585.760 ; jtr: HIE CB-CG-CD2
749 CT CX CX 1 130.700 585.760 ; jtr: HIP CB-CG-CD2
750 CT CW CW 1 120.000 585.760 ;
751 CW CW NA 1 120.000 585.760 ;
752 CA CA NA 1 108.700 585.760 ; TRP(OL)
753 N* CK NB 1 113.900 585.760 ;
754 NA CK NB 1 113.900 585.760 ; wlj
755 NA CK H5 1 123.050 292.880 ;
756 N* CK H5 1 123.050 292.880 ;
757 NB CK H5 1 123.050 292.880 ;
758 C CM C3 1 119.700 711.280 ; THY
759 C_2 CM C3 1 119.700 711.280 ; THY
760 C_3 CM C3 1 119.700 711.280 ; THY
761 C CM CM 1 120.700 711.280 ;
762 C_2 CM CM 1 120.700 711.280 ;
763 C_3 CM CM 1 120.700 711.280 ;
764 C CM CT 1 119.700 585.760 ;
765 C_2 CM CT 1 119.700 585.760 ;
766 C_3 CM CT 1 119.700 585.760 ;
767 C CA CT 1 119.700 585.760 ; wlj
768 C_2 CA CT 1 119.700 585.760 ; wlj
769 C_3 CA CT 1 119.700 585.760 ; wlj
770 C CM HC 1 119.700 292.880 ;
771 C_2 CM HC 1 119.700 292.880 ;
772 C_3 CM HC 1 119.700 292.880 ;
773 CA CM CM 1 117.000 711.280 ;
774 CA CM HC 1 123.300 292.880 ;
775 CM CM CT 1 124.000 585.760 ; wlj
776 CM C= C= 1 124.000 585.760 ; wlj
777 CM C= C 1 118.700 585.760 ; wlj
778 CM C= C_2 1 118.700 585.760 ; wlj
779 CM C= C_3 1 118.700 585.760 ; wlj
780 CM C= CT 1 124.000 585.760 ; wlj
781 C= C= CT 1 124.000 585.760 ; wlj
782 CT CM C= 1 124.000 585.760 ; mwm
783 CM CT CM 1 112.400 527.184 ; mwm
784 CM CT OS 1 120.000 585.760 ;
785 CM CT OH 1 109.500 418.400 ;
786 CM CM HC 1 120.000 292.880 ; wlj
787 CM CM H4 1 119.700 292.880 ;
788 CM C= HC 1 120.000 292.880 ; wlj
789 C= CM HC 1 120.000 292.880 ; wlj
790 C= C= HC 1 120.000 292.880 ; wlj
791 C C= HC 1 119.700 292.880 ;
792 C_2 C= HC 1 119.700 292.880 ;
793 C_3 C= HC 1 119.700 292.880 ;
794 CT C HC 1 115.000 292.880 ; wlj
795 CT C_2 HC 1 115.000 292.880 ; wlj
796 CA C HC 1 115.000 292.880 ; wlj
797 CA C_2 HC 1 115.000 292.880 ; wlj
798 CT CM HC 1 117.000 292.880 ; wlj
799 HC CM HC 1 117.000 292.880 ; wlj
800 CT CM CT 1 130.000 585.760 ; wlj
801 CT C+ CT 1 120.000 1445.990 ; wlj JACS 94, 4632 (1972)
802 CT C+ HC 1 120.000 1204.992 ; wlj -idem-
803 CT CT C+ 1 105.000 527.184 ; wlj
804 HC CT C+ 1 105.000 292.880 ; wlj
805 CM CM N* 1 121.200 585.760 ;
806 CM CM NA 1 121.200 585.760 ; copy from above for CytH+ (jtr 5-14-91)
807 HC CM N* 1 119.100 292.880 ;
808 HC CM NA 1 119.100 292.880 ; copy from above for CytH+ (jtr 5-14-91)
809 CA CN CB 1 122.700 711.280 ; TRP
810 CA CN NA 1 132.800 585.760 ; TRP(OL)
811 CB CA CW 1 106.400 527.184 ;
812 CB CA CT 1 128.600 585.760 ;
813 CB CN NA 1 104.400 585.760 ;
814 HA CQ NC 1 115.450 292.880 ;
815 H5 CQ NC 1 115.450 292.880 ;
816 NC CQ NC 1 129.100 585.760 ;
817 HA CR NA 1 120.000 292.880 ;
818 HA CX NA 1 120.000 292.880 ; jtr: HIP HD2-CD2-NE2
819 HA CR NB 1 120.000 292.880 ;
820 HA CK N* 1 120.000 292.880 ;
821 HA CK NA 1 120.000 292.880 ; wlj
822 HA CK NB 1 120.000 292.880 ; wlj
823 NA CR NA 1 120.000 585.760 ; HISP(OL)
824 NA CR NB 1 120.000 585.760 ; HIS(OL)
825 NA CR CT 1 125.000 585.760 ; wlj
826 NB CR CT 1 125.000 585.760 ; wlj
827 NA CR SY 1 120.000 585.760 ; wlj
828 NB CR SY 1 120.000 585.760 ; wlj
829 C CT CT 1 111.100 527.184 ; AA
830 C_2 CT CT 1 111.100 527.184 ; AA
831 C_3 CT CT 1 111.100 527.184 ; AA
832 C CT CT_2 1 111.100 527.184 ; AA
833 C_2 CT CT_2 1 111.100 527.184 ; AA
834 C_3 CT CT_2 1 111.100 527.184 ; AA
835 C CT_2 CT 1 111.100 527.184 ; AA
836 C_2 CT_2 CT 1 111.100 527.184 ; AA
837 C_3 CT_2 CT 1 111.100 527.184 ; AA
838 CM CT CT 1 111.100 527.184 ; -idem- wlj
839 CW CT HC 1 109.500 292.880 ; jtr: HID HB-CB-CG
840 CV CT HC 1 109.500 292.880 ; jtr: HIE HB-CB-CG
841 CX CT HC 1 109.500 292.880 ; jtr: HIP HB-CB-CG
842 C CT HC 1 109.500 292.880 ;
843 C_2 CT HC 1 109.500 292.880 ;
844 C_3 CT HC 1 109.500 292.880 ;
845 C CT_2 HC 1 109.500 292.880 ;
846 C_2 CT_2 HC 1 109.500 292.880 ;
847 C_3 CT_2 HC 1 109.500 292.880 ;
848 C CT N 1 110.100 527.184 ; AA WORK DONE ON 6/23/82
849 C_2 CT N 1 110.100 527.184 ; AA WORK DONE ON 6/23/82
850 C_3 CT N 1 110.100 527.184 ; AA WORK DONE ON 6/23/82
851 C CT_2 N 1 110.100 527.184 ; AA WORK DONE ON 6/23/82
852 C_2 CT_2 N 1 110.100 527.184 ; AA WORK DONE ON 6/23/82
853 C_3 CT_2 N 1 110.100 527.184 ; AA WORK DONE ON 6/23/82
854 C CT NC 1 110.100 527.184 ; wj
855 C_2 CT NC 1 110.100 527.184 ; wj
856 C_3 CT NC 1 110.100 527.184 ; wj
857 C* CT CT 1 115.600 527.184 ; TRP(OL)
858 C* CT CT_2 1 115.600 527.184 ; TRP(OL)
859 C* CT HC 1 109.500 292.880 ;
860 CS CT CT 1 115.600 527.184 ; wj
861 CS CT HC 1 109.500 292.880 ; wj
862 CA CT CT 1 114.000 527.184 ; PHE(OL) SCH JPC 79,2379
863 CA CT CT_2 1 114.000 527.184 ; PHE(OL) SCH JPC 79,2379
864 CA CT HC 1 109.500 292.880 ;
865 CW CT CT 1 114.000 527.184 ; jtr: HID CA-CB-CG
866 CW CT CT_2 1 114.000 527.184 ; jtr: HID CA-CB-CG
867 CV CT CT 1 114.000 527.184 ; jtr: HIE CA-CB-CG
868 CV CT CT_2 1 114.000 527.184 ; jtr: HIE CA-CB-CG
869 CX CT CT 1 114.000 527.184 ; jtr: HIP CA-CB-CG
870 CX CT CT_2 1 114.000 527.184 ; jtr: HIP CA-CB-CG
871 CM CT HC 1 109.500 292.880 ;
872 C= CT HC 1 109.500 292.880 ; wlj
873 CT CT CT 1 112.700 488.273 ; CHARMM 22 parameter file
874 CT_2 CT CT 1 112.700 488.273 ; CHARMM 22 parameter file
875 CT CT_2 CT 1 112.700 488.273 ; CHARMM 22 parameter file
876 CT CT CT_3 1 112.700 488.273 ; CHARMM 22 parameter file
877 C3 CT C3 1 109.500 334.720 ;
878 C3 CT C 1 109.500 527.184 ; from CA-CT-CT
879 CT_2 CT HC 1 110.700 313.800 ; CHARMM 22 parameter file
880 CT CT_2 HC 1 110.700 313.800 ; CHARMM 22 parameter file
881 CT CT HC 1 110.700 313.800 ; CHARMM 22 parameter file
882 CT CT_3 HC 1 110.700 313.800 ; CHARMM 22 parameter file
883 CT_3 CT HC 1 110.700 313.800 ; CHARMM 22 parameter file
884 CT CT_4 HC 1 110.700 313.800 ; Trifluoroethanol
885 CT CT N 1 109.700 669.440 ; ALA JACS 94, 2657
886 CT CT_2 N 1 109.700 669.440 ; ALA JACS 94, 2657
887 CT CT_3 N 1 109.700 669.440 ; Pro CD
888 CT CT_3 NT 1 109.700 669.440 ; Pro CD
889 CT CT N* 1 109.500 418.400 ;
890 CT CT N2 1 111.200 669.440 ; ARG JCP 76, 1439
891 C CT N3 1 111.200 669.440 ; Amino terminal residues
892 C_2 CT N3 1 111.200 669.440 ; Amino terminal residues
893 C_3 CT N3 1 111.200 669.440 ; Amino terminal residues
894 C CT_2 N3 1 111.200 669.440 ; Amino terminal residues
895 C_2 CT_2 N3 1 111.200 669.440 ; Amino terminal residues
896 C_3 CT_2 N3 1 111.200 669.440 ; Amino terminal residues
897 C CT NT 1 111.200 669.440 ; wlj
898 C CT_2 NT 1 111.200 669.440 ; wlj
899 C_2 CT NT 1 111.200 669.440 ; wlj
900 C_3 CT NT 1 111.200 669.440 ; wlj
901 CA CT N 1 109.700 669.440 ;
902 CA CT NT 1 111.200 669.440 ; wlj
903 CA CT NA 1 111.200 669.440 ; wlj
904 CT CT NA 1 111.200 669.440 ;
905 CT CA N 1 109.700 669.440 ; MDDR
906 CT CT N3 1 111.200 669.440 ; LYS(OL) JCP 76, 1439
907 CT CT_2 N3 1 111.200 669.440 ; LYS(OL) JCP 76, 1439
908 CT CT_3 N3 1 111.200 669.440 ; CD
909 CT CT OH 1 109.500 418.400 ;
910 CT_2 CT OH 1 109.500 418.400 ;
911 CT CT_4 OH 1 109.500 418.400 ; Trifluoroethanol
912 CA CT OH 1 109.500 418.400 ; wlj
913 CT CT OS 1 109.500 418.400 ;
914 CA CT OS 1 109.500 418.400 ;
915 CT CT S 1 114.700 418.400 ; CYX SCHERAGA JPC 79,1428
916 CT_2 CT S 1 114.700 418.400 ; CYX SCHERAGA JPC 79,1428
917 CT CT SH 1 108.600 418.400 ; CYS
918 CT_2 CT SH 1 108.600 418.400 ; CYS
919 CA CT S 1 114.700 418.400 ; wlj
920 CW CT S 1 114.700 418.400 ; wlj
921 CT NT H 1 109.500 292.880 ;
922 CT_3 NT H 1 109.500 292.880 ;
923 CT_2 NT H 1 109.500 292.880 ;
924 CA NT H 1 111.000 292.880 ; wlj/rr anilines
925 CA NT CT 1 109.500 418.400 ; -idem-
926 CT NT CT 1 107.200 433.462 ; wlj - MM3 based JACS 112, 8314 (90)
927 CT NT C3 1 107.200 433.462 ; -idem-
928 C3 NT C3 1 107.200 433.462 ; -idem-
929 HC CT HC 1 107.800 276.144 ; CHARMM 22 parameter file
930 HC CT_2 HC 1 107.800 276.144 ; CHARMM 22 parameter file
931 HC CT_3 HC 1 107.800 276.144 ; CHARMM 22 parameter file
932 HC CT_4 HC 1 107.800 276.144 ; Trifluoroethanol
933 CY CY HC 1 117.200 313.800 ; cyclopropanes - wlj 10/97
934 CY CY CY 1 60.000 251.040 ; -idem-
935 CY CY CT 1 117.200 313.800 ; -idem-
936 CY CT HC 1 110.700 313.800 ; -idem-
937 HC CY HC 1 114.300 292.880 ; -idem-
938 HC CY CT 1 114.300 292.880 ; -idem-
939 CY CY NC 1 89.000 669.440 ;
940 HC CY NC 1 109.500 292.880 ; small rings
941 HC CY N 1 108.000 292.880 ; -idem-
942 CY CY N 1 126.000 313.800 ; -idem-
943 HC CY S 1 108.000 313.800 ; -idem-
944 CY CY S 1 128.000 460.240 ; -idem-
945 CY N C 1 128.000 460.240 ; -idem-
946 CY N H 1 113.000 334.720 ; -idem-
947 CY S CT 1 94.000 518.816 ; -idem-
948 HC CT N 1 109.500 292.880 ;
949 HC CT_2 N 1 109.500 292.880 ;
950 HC CT_3 N 1 109.500 292.880 ;
951 HC CT_3 NT 1 109.500 292.880 ;
952 HC CT N* 1 109.500 292.880 ;
953 HC CT NA 1 109.500 292.880 ; copy from above for CytH+ (jtr 5-14-91)
954 HC CT N2 1 109.500 292.880 ;
955 HC CT N3 1 109.500 292.880 ;
956 HC CT_2 N3 1 109.500 292.880 ;
957 HC CT_3 N3 1 109.500 292.880 ;
958 HC CT NT 1 109.500 292.880 ; JACS 115, 9620 (93)
959 HC CT_2 NT 1 109.500 292.880 ;
960 HC CT NC 1 109.500 292.880 ;
961 HC CT OH 1 109.500 292.880 ;
962 C CT OH 1 109.500 418.400 ;
963 C_2 CT OH 1 109.500 418.400 ;
964 C_3 CT OH 1 109.500 418.400 ;
965 HC CT_4 OH 1 109.500 292.880 ; fluoroethanol
966 HC CT OS 1 109.500 292.880 ; SUG
967 HC CT S 1 109.500 292.880 ;
968 HC CT P 1 109.500 343.088 ; wlj 11/95 MM3 based JACS 114, 8536 (92)
969 CT CT P 1 109.500 359.824 ; -idem-
970 CA CT P 1 109.500 359.824 ; -idem-
971 CT CT P+ 1 109.500 359.824 ; wlj 9/97
972 CT P+ CT 1 109.500 376.560 ; -idem- AMBER OS-P-OS
973 HC CT P+ 1 109.500 343.088 ; -idem-
974 HC CT SH 1 109.500 292.880 ;
975 N* CT OS 1 109.500 418.400 ;
976 CW CW NB 1 120.000 585.760 ;
977 HA CV NB 1 120.000 292.880 ;
978 C* CW HA 1 120.000 292.880 ;
979 C* CW NA 1 108.700 585.760 ; TRP(OL)
980 H4 CW NA 1 120.000 292.880 ;
981 HA CA NA 1 120.000 292.880 ;
982 C N C3 1 121.900 418.400 ;
983 C N CT 1 121.900 418.400 ;
984 C N CT_2 1 121.900 418.400 ;
985 C N CT_3 1 121.900 418.400 ;
986 C N CA 1 121.900 418.400 ; wlj
987 C N H 1 119.800 292.880 ; AA(OL)
988 C3 N H 1 118.400 317.984 ;
989 CT N CT 1 118.000 418.400 ; PRO(OL) DETAR JACS 99,1232
990 CT_2 N CT 1 118.000 418.400 ; PRO(OL) DETAR JACS 99,1232
991 CT_2 N CT_2 1 118.000 418.400 ; PRO(OL) DETAR JACS 99,1232
992 CT_3 N CT 1 118.000 418.400 ; PRO(OL) DETAR JACS 99,1232
993 CT_3 N CT_2 1 118.000 418.400 ; PRO(OL) DETAR JACS 99,1232
994 CT_3 NT CT_2 1 118.000 418.400 ; PRO(OL) DETAR JACS 99,1232
995 CA N CT 1 118.000 418.400 ; wj
996 CA NC CT 1 118.000 418.400 ; wj
997 CT N H 1 118.400 317.984 ;
998 CT_2 N H 1 118.400 317.984 ;
999 CT_3 N H 1 118.400 317.984 ;
1000 CT_3 N H3 1 118.400 317.984 ;
1001 H N H 1 120.000 292.880 ; ADE,CYT,GUA,GLN,ASN **
1002 H N2 H 1 113.000 292.880 ; wlj
1003 H3 N H3 1 120.000 292.880 ; ADE,CYT,GUA,GLN,ASN **
1004 C N* CM 1 121.600 585.760 ;
1005 C_2 N* CM 1 121.600 585.760 ;
1006 C_3 N* CM 1 121.600 585.760 ;
1007 C NA CM 1 121.600 585.760 ; copy from above for CytH+ (jtr 5-14-91)
1008 C_2 NA CM 1 121.600 585.760 ; copy from above for CytH+ (jtr 5-14-91)
1009 C_3 NA CM 1 121.600 585.760 ; copy from above for CytH+ (jtr 5-14-91)
1010 C N* CT 1 117.600 585.760 ;
1011 C_2 N* CT 1 117.600 585.760 ;
1012 C_3 N* CT 1 117.600 585.760 ;
1013 C N* H 1 119.200 292.880 ;
1014 C_2 N* H 1 119.200 292.880 ;
1015 C_3 N* H 1 119.200 292.880 ;
1016 C3 N* CB 1 125.800 585.760 ; 9 methylated guan,aden
1017 C3 N* CK 1 128.800 585.760 ;
1018 CM N* CT 1 121.200 585.760 ;
1019 CM N* H 1 119.200 292.880 ;
1020 CM NA H 1 119.200 292.880 ; copy from above for CytH+ (jtr 5-14-91)
1021 C3 N2 CA 1 123.200 418.400 ; ARG(OL)
1022 CA N2 CA 1 123.200 418.400 ;
1023 CA N2 CT 1 123.200 418.400 ; ARG(OL)
1024 CA N2 CX 1 123.200 418.400 ;
1025 N2 CX NZ 1 180.000 585.760 ;
1026 CA N2 H 1 120.000 292.880 ; ARG(OL)
1027 CQ N2 H 1 120.000 292.880 ; wlj
1028 CA N2 H3 1 120.000 292.880 ; ADE,CYT,GUA,ARG
1029 CT N2 H3 1 118.400 292.880 ; ARG(OL)
1030 CT N2 H 1 118.400 292.880 ;
1031 H3 N2 H3 1 120.000 292.880 ; ADE,CYT,GUA,GLN,ASN,ARG
1032 C3 N3 H3 1 109.500 292.880 ;
1033 CT N3 H3 1 109.500 292.880 ; LYS
1034 CT_2 N3 H3 1 109.500 292.880 ; LYS
1035 CT N3 H 1 109.500 292.880 ; LYS
1036 CT_3 N3 H3 1 109.500 292.880 ; Pro CD
1037 CT_3 N3 H 1 109.500 292.880 ; Pro CD
1038 H3 N3 H3 1 109.500 292.880 ; LYS
1039 H N3 H 1 109.500 292.880 ; LYS
1040 CT N3 CT 1 113.000 418.400 ; proline j.phys chem 1979 p 2361
1041 CT_2 N3 CT_3 1 113.000 418.400 ; proline j.phys chem 1979 p 2361
1042 CT_2 N3 CT 1 113.000 418.400 ; proline j.phys chem 1979 p 2361
1043 C NA C 1 126.400 585.760 ; URA
1044 C NA C_2 1 126.400 585.760 ; URA
1045 C NA C_3 1 126.400 585.760 ; URA
1046 C_2 NA C_2 1 126.400 585.760 ; URA
1047 C_2 NA C_3 1 126.400 585.760 ; URA
1048 C_3 NA C_3 1 126.400 585.760 ; URA
1049 C N C 1 126.400 585.760 ; wlj
1050 C NA CA 1 125.200 585.760 ; GUA
1051 C_2 NA CA 1 125.200 585.760 ; GUA
1052 C_3 NA CA 1 125.200 585.760 ; GUA
1053 C N CQ 1 125.200 585.760 ; wj
1054 C NA H 1 116.800 292.880 ; GUA,URA(2)
1055 C_2 NA H 1 116.800 292.880 ; GUA,URA(2)
1056 C_3 NA H 1 116.800 292.880 ; GUA,URA(2)
1057 CA NA H 1 118.000 292.880 ; GUA
1058 CQ N H 1 118.000 292.880 ; wlj
1059 CN NA CW 1 111.600 585.760 ; TRP(OL)
1060 CN NA H 1 123.100 292.880 ; TRP
1061 CR NA H 1 120.000 292.880 ; HIS(OL)
1062 CW NA H 1 120.000 292.880 ; HIS(OL)
1063 CX NA H 1 120.000 292.880 ; jtr HIP
1064 CB N* CK 1 105.400 585.760 ;
1065 CB N* CT 1 125.800 585.760 ;
1066 CB N* H 1 125.800 251.040 ;
1067 CK N* CT 1 128.800 585.760 ;
1068 CK N* H 1 128.800 251.040 ;
1069 CB NA CK 1 105.400 585.760 ; wlj
1070 CB NA CT 1 125.800 585.760 ; wlj
1071 CB NA H 1 125.800 251.040 ; wlj
1072 CK NA CT 1 128.800 585.760 ; wlj
1073 CK NA H 1 128.800 251.040 ; wlj
1074 CB NB CK 1 103.800 585.760 ;
1075 CR NB CV 1 110.000 585.760 ; HIS(OL) wlj 1/97
1076 CR NB CB 1 110.000 585.760 ; wlj
1077 CR NB CW 1 110.000 585.760 ;
1078 C NC CA 1 120.500 585.760 ; CYT
1079 C_2 NC CA 1 120.500 585.760 ; CYT
1080 C_3 NC CA 1 120.500 585.760 ; CYT
1081 CA NC CB 1 112.200 585.760 ; GUA
1082 CA NC CQ 1 118.600 585.760 ;
1083 CQ NC CQ 1 118.600 585.760 ; wlj 1,3,5-triazine
1084 CB NC CQ 1 111.000 585.760 ;
1085 CR NC CQ 1 111.000 585.760 ; wj
1086 C3 NT H 1 108.100 361.498 ; wlj MM3 based
1087 H NT H 1 106.400 364.845 ; wlj MM3 based
1088 H N OH 1 110.200 292.880 ; wlj
1089 C N OH 1 115.700 384.928 ; wlj
1090 N OH HO 1 105.400 410.032 ; wlj
1091 C OH HO 1 113.000 292.880 ; TYR(PHENOL) HARMONY MEOH
1092 CA OH HO 1 113.000 292.880 ;
1093 CM OH HO 1 109.000 292.880 ; wj
1094 C3 OH HO 1 108.500 460.240 ; SUG,SER(OL,mod)
1095 CT OH HO 1 108.500 460.240 ;
1096 CT_4 OH HO 1 108.500 460.240 ; Trifluoroethanol
1097 HO OH P 1 108.500 376.560 ; SUG(OL)
1098 C OS C3 1 116.900 694.544 ;
1099 C_2 OS C3 1 116.900 694.544 ;
1100 O C OS 1 123.400 694.544 ; J.Comp.Chem.1990,11,1181 for SKF8
1101 O C_2 OS 1 123.400 694.544 ; J.Comp.Chem.1990,11,1181 for SKF8
1102 O_2 C_2 OS 1 123.400 694.544 ; J.Comp.Chem.1990,11,1181 for SKF8
1103 C OS CT 1 116.900 694.544 ; -idem-
1104 C_2 OS CT 1 116.900 694.544 ; -idem-
1105 OS C CT 1 111.400 677.808 ; -idem-
1106 OS C_2 CT 1 111.400 677.808 ; -idem-
1107 OS C CT_2 1 111.400 677.808 ; -idem-
1108 OS C CA 1 111.400 677.808 ; wlj
1109 C OS CA 1 116.900 694.544 ; wlj
1110 C_2 OS CA 1 116.900 694.544 ; wlj
1111 OS CO OH 1 111.550 774.876 ; Ha,CarbRes 180,207(88)Merz,JCC 15,1019 (94)
1112 OS CO OS 1 111.550 774.876 ; ACETAL- wlj 2/93
1113 C3 OS CO 1 113.000 836.800 ; -idem-
1114 C3 CO OS 1 109.500 669.440 ; -idem-
1115 C3 CO C3 1 109.500 334.720 ; -idem-
1116 OS CO CT 1 109.500 418.400 ; hexopyranoses : CT-CT-OS- wd 3/95 Glucose
1117 CO CT CT 1 112.700 488.273 ; -idem- : CT-CT-CT- wd 6/95 Glucose
1118 CT CO OH 1 109.500 418.400 ; -idem- : CT-CT-OH- wd 6/95 Glucose
1119 CT CO HC 1 110.700 313.800 ; -idem- : CT-CT-HC- wd 6/95 Glucose
1120 CO OH HO 1 108.500 460.240 ; -idem- : CT-OH-HO- wd 6/95 Glucose
1121 OS CO HC 1 109.500 292.880 ; -idem- : HC-CT-OS- wd 6/95 Glucose
1122 CO OS CT 1 109.500 502.080 ; -idem- : CT-OS-CT- wd 6/95 Glucose
1123 CO CT HC 1 110.700 313.800 ; -idem- : CT-CT-HC- wd 6/95 Glucose
1124 CO CT OH 1 109.500 418.400 ; -idem- : CT-CT-OH- wd 6/95 Glucose
1125 OH CO HC 1 109.500 292.880 ; -idem- : HC-CT-OS- wd 6/95 Glucose
1126 HC CO HC 1 109.500 276.144 ; -idem- : HC-CT-HC- wd 6/95
1127 CA OS NB 1 108.900 585.760 ;
1128 CA OS CA 1 111.000 627.600 ; wlj 9/97
1129 CA OS P 1 120.500 836.800 ; mll
1130 C3 OS P 1 120.500 836.800 ; DMPhos based
1131 CT OS CT 1 109.500 502.080 ;
1132 CT OS CA 1 111.000 627.600 ; wlj 9/97
1133 CT OS CM 1 111.000 627.600 ; wlj
1134 CT OS P 1 120.500 836.800 ;
1135 O2 P O2 1 119.900 1171.520 ; SUG(OL)
1136 O2 P OH 1 108.230 376.560 ; SUG(OL)
1137 O2 P OS 1 108.230 836.800 ; SUG(OL)
1138 OH P OS 1 102.600 376.560 ; SUG(OL)
1139 OS P OS 1 102.600 376.560 ; SUG(OL)
1140 O P OH 1 108.230 836.800 ; SUG(OL)
1141 O P OS 1 108.230 836.800 ; SUG(OL)
1142 OH P OH 1 102.600 376.560 ; SUG(OL)
1143 CT P OS 1 109.500 376.560 ; wlj 11/95
1144 CT P O2 1 109.500 376.560 ; wlj 11/95
1145 CT P O 1 109.500 376.560 ; wlj 11/95
1146 CA P OS 1 109.500 376.560 ; wlj 11/95
1147 CA P OH 1 109.500 376.560 ; wlj 11/95
1148 CA P O 1 109.500 376.560 ; wlj 11/95
1149 C3 S LP 1 96.700 1255.200 ;
1150 C3 S S 1 103.700 569.024 ; CYX(OL) SCHERAGA JPC 79,1428
1151 CT S CT 1 98.900 518.816 ; MET(OL)
1152 CR S CW 1 90.000 619.232 ; wlj
1153 CW S CW 1 97.000 619.232 ; wlj
1154 CT S LP 1 96.700 1255.200 ;
1155 CT S S 1 103.700 569.024 ; CYX(OL) SCHERAGA JPC 79,1428
1156 LP S LP 1 160.000 0.000 ;
1157 LP S S 1 96.700 1255.200 ;
1158 C3 SH HS 1 96.000 368.192 ; CYS(OL)
1159 C3 SH LP 1 96.700 1255.200 ;
1160 CT SH HS 1 96.000 368.192 ; CYS(OL)
1161 CA SH HS 1 96.000 418.400 ; wlj
1162 CT SH LP 1 96.700 1255.200 ;
1163 HS SH HS 1 92.070 292.880 ;
1164 HS SH LP 1 96.700 1255.200 ;
1165 LP SH LP 1 160.000 0.000 ;
1166 P OS P 1 120.500 836.800 ;
1167 CA CT CA 1 109.500 334.720 ; -idem-
1168 CA CT C 1 112.000 527.184 ; wlj
1169 CA CT C_2 1 112.000 527.184 ; wlj
1170 CA CT C_3 1 112.000 527.184 ; wlj
1171 CT CA NA 1 120.000 585.760 ; Added DSM (from CT-CC-NA)
1172 CT CA N2 1 120.100 585.760 ;
1173 N2 CA N 1 120.000 585.760 ;
1174 CA NA CA 1 125.200 585.760 ; Added DSM (from C-NA-CA)
1175 CA CA NB 1 108.700 585.760 ; Added DSM (from CA-CA-NA)
1176 NA CA NB 1 123.300 585.760 ; Added DSM (from NA-CA-NC)
1177 CA NB CA 1 125.200 585.760 ; Added DSM (from C-NA-CA)
1178 HA CA NB 1 119.100 292.880 ; Added DSM (from HC-CM-NA)
1179 CA CA N 1 120.000 585.760 ; Added DSM (from CA-CA-NA)
1180 CA N H 1 119.800 292.880 ; Added DSM (from C-N-H)
1181 CB CT HC 1 109.500 292.880 ; Added DSM (from CA-CT-HC)
1182 CA CB CT 1 120.000 585.760 ; Added DSM (from CA-CA-CT)
1183 CB CA NA 1 108.700 585.760 ; Added DSM (from CA-CA-NA)
1184 CB CB CT 1 120.000 585.760 ; Added DSM (from CA-CA-CT)
1185 CB CB NB 1 110.400 585.760 ; GUA,ADE
1186 CB CT CT 1 114.000 527.184 ; Added DSM (from CA-CT-CT)
1187 CT CT F 1 109.500 418.400 ; PAK F-CT-HC (emd 5-09-94)
1188 CT_4 CT F 1 109.500 418.400 ; Trifluoroethanol
1189 CA CT F 1 109.500 418.400 ; wlj
1190 F CT F 1 109.100 644.336 ; PAK F-CT-F (emd 5-09-94)
1191 HC CT F 1 107.000 334.720 ; wlj
1192 CT C C 1 117.200 669.440 ; (JP 1-6-91) SKF8
1193 CT C C_2 1 117.200 669.440 ; (JP 1-6-91) SKF8
1194 CT C C_3 1 117.200 669.440 ; (JP 1-6-91) SKF8
1195 CT C_2 C 1 117.200 669.440 ; (JP 1-6-91) SKF8
1196 CT C_2 C_2 1 117.200 669.440 ; (JP 1-6-91) SKF8
1197 CT C_2 C_3 1 117.200 669.440 ; (JP 1-6-91) SKF8
1198 C C O 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
1199 C C O_2 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
1200 C C O_3 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
1201 C C_2 O_2 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
1202 C_2 C O 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
1203 C_2 C O_2 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
1204 C_2 C O_3 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
1205 C_2 C_2 O_2 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
1206 C_3 C O 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
1207 C_3 C O_2 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
1208 C_3 C O_3 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
1209 C_3 C_2 O_2 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
1210 C C N 1 116.600 585.760 ; (JP 1-5-91) SKF8
1211 C_2 C N 1 116.600 585.760 ; (JP 1-5-91) SKF8
1212 C_3 C N 1 116.600 585.760 ; (JP 1-5-91) SKF8
1213 C C_2 N 1 116.600 585.760 ; (JP 1-5-91) SKF8
1214 C_2 C_2 N 1 116.600 585.760 ; (JP 1-5-91) SKF8
1215 C_3 C_2 N 1 116.600 585.760 ; (JP 1-5-91) SKF8
1216 OY SY N 1 107.000 1004.160 ;
1217 OY SY OY 1 119.000 870.272 ;
1218 OY SZ CT 1 107.000 619.232 ;
1219 OY SY CT 1 108.900 619.232 ;
1220 OY SY CA 1 107.200 619.232 ;
1221 N SY CA 1 103.000 836.800 ;
1222 SY CA CA 1 119.400 711.280 ;
1223 SY CT HC 1 109.500 292.880 ;
1224 SZ CT HC 1 109.500 292.880 ;
1225 CT SY CT 1 102.000 518.816 ;
1226 CA SY CT 1 102.000 518.816 ;
1227 CR SY CT 1 102.000 518.816 ;
1228 CU CT SY 1 119.400 711.280 ;
1229 CT SZ CT 1 96.000 518.816 ;
1230 CT CT SY 1 108.600 418.400 ;
1231 CT CT SZ 1 108.600 418.400 ;
1232 N SY CT 1 103.000 836.800 ;
1233 SY N CT 1 120.000 418.400 ;
1234 H N SY 1 111.000 836.800 ;
1235 OS C N 1 111.400 677.808 ; bhap, copy from OS-C-CT rcr HIVRT
1236 OS C_2 N 1 111.400 677.808 ; bhap, copy from OS-C-CT rcr HIVRT
1237 CT NT SY 1 108.600 418.400 ; bhap, copy from CT-CT-SY rcr HIVRT
1238 C CT F 1 109.500 418.400 ; bhap, copy from CT-CT-F rcr HIVRT
1239 C_2 CT F 1 109.500 418.400 ; bhap, copy from CT-CT-F rcr HIVRT
1240 C_3 CT F 1 109.500 418.400 ; bhap, copy from CT-CT-F rcr HIVRT
1241 SY CT F 1 109.500 418.400 ; bhap, copy from CT-CT-F rcr HIVRT
1242 SY NT H 1 115.000 292.880 ; bhap, adjusted from CT-NT-H rcr HIVRT
1243 C CW NA 1 120.000 711.280 ; bhap, copy from C-CA-CA rcr HIVRT
1244 C_2 CW NA 1 120.000 711.280 ; bhap, copy from C-CA-CA rcr HIVRT
1245 C_3 CW NA 1 120.000 711.280 ; bhap, copy from C-CA-CA rcr HIVRT
1246 NT C CW 1 116.000 585.760 ; bhap, copy from CT-C-CT rcr HIVRT
1247 C CW CS 1 120.000 711.280 ; bhap, copy from C-CA-CA rcr HIVRT
1248 C_2 CW CS 1 120.000 711.280 ; bhap, copy from C-CA-CA rcr HIVRT
1249 C_3 CW CS 1 120.000 711.280 ; bhap, copy from C-CA-CA rcr HIVRT
1250 CB CS HA 1 120.000 292.880 ; bhap, copy from CB-CA-HA rcr HIVRT
1251 CW C O 1 120.400 669.440 ; bhap, copy from CA-C-O rcr HIVRT
1252 CW C O_2 1 120.400 669.440 ; bhap, copy from CA-C-O rcr HIVRT
1253 CW C O_3 1 120.400 669.440 ; bhap, copy from CA-C-O rcr HIVRT
1254 CW C_2 O_2 1 120.400 669.440 ; bhap, copy from CA-C-O rcr HIVRT
1255 C NT CT 1 111.100 527.184 ; bhap, copy from C-CT-CT rcr HIVRT
1256 C_2 NT CT 1 111.100 527.184 ; bhap, copy from C-CT-CT rcr HIVRT
1257 C_3 NT CT 1 111.100 527.184 ; bhap, copy from C-CT-CT rcr HIVRT
1258 C CT C 1 111.100 527.184 ; lac, copy from C-CT-CT rcr HIVRT
1259 C_2 CT C 1 111.100 527.184 ; lac, copy from C-CT-CT rcr HIVRT
1260 C_3 CT C 1 111.100 527.184 ; lac, copy from C-CT-CT rcr HIVRT
1261 C CT OS 1 109.500 418.400 ; lac, copy from CT-CT-OS rcr HIVRT
1262 C_2 CT OS 1 109.500 418.400 ; lac, copy from CT-CT-OS rcr HIVRT
1263 C_3 CT OS 1 109.500 418.400 ; lac, copy from CT-CT-OS rcr HIVRT
1264 N CT OS 1 109.500 418.400 ; lac, copy from CT-CT-OS rcr HIVRT
1265 NT C O 1 120.400 669.440 ; nev, copy from CT-C-O rcr HIVRT
1266 NT C O_2 1 120.400 669.440 ; nev, copy from CT-C-O rcr HIVRT
1267 NT C O_3 1 120.400 669.440 ; nev, copy from CT-C-O rcr HIVRT
1268 NT C_2 O_2 1 120.400 669.440 ; nev, copy from CT-C-O rcr HIVRT
1269 NT C CT 1 116.000 585.760 ; nev, copy from CT-C-CT rcr HIVRT
1270 NT C_2 CT 1 116.000 585.760 ; nev, copy from CT-C-CT rcr HIVRT
1271 CA NT C 1 112.000 527.184 ; nev, copy from CA-CT-C rcr HIVRT
1272 CA NT C_2 1 112.000 527.184 ; nev, copy from CA-CT-C rcr HIVRT
1273 CA NT C_3 1 112.000 527.184 ; nev, copy from CA-CT-C rcr HIVRT
1274 CA NT SY 1 108.600 418.400 ; nev, copy from CT-CT-SY rcr HIVRT
1275 OY SY NT 1 108.900 619.232 ; nev, copy from OY-SY-CT rcr HIVRT
1276 NT SY CT 1 102.000 518.816 ; nev, copy from CT-SY-CT rcr HIVRT
1277 NT CT S 1 114.700 418.400 ; nev, copy from CT-CT-S rcr HIVRT
1278 HC CY NT 1 114.300 292.880 ; nev, copy from HC-CY-CT rcr HIVRT
1279 CY CY NT 1 117.200 313.800 ; nev, copy from CY-CY-CT rcr HIVRT
1280 CA NT CY 1 109.500 418.400 ; nev, copy from CA-NT-CT rcr HIVRT
1281 NC CA Cl 1 120.000 627.600 ; nev, copy from CA-CA-Cl rcr HIVRT
1282 CA NT CA 1 109.500 334.720 ; nev, copy from CA-CT-CA rcr HIVRT
1283 NC CA NT 1 116.000 585.760 ; nev, copy from NC-CA-CT rcr HIVRT
1284 CM CM CY 1 124.000 585.760 ; hept, copy from CM-CM-CT rcr HIVRT
1285 CM CY HC 1 109.500 292.880 ; hept, copy from CM-CT-HC rcr HIVRT
1286 CM CY CY 1 114.000 527.184 ; hept, copy from CA-CT-CT rcr HIVRT
1287 C CM CY 1 119.700 585.760 ; hept, copy from C-CM-CT rcr HIVRT
1288 C_2 CM CY 1 119.700 585.760 ; hept, copy from C-CM-CT rcr HIVRT
1289 C_3 CM CY 1 119.700 585.760 ; hept, copy from C-CM-CT rcr HIVRT
1290 N* CM CT 1 120.000 585.760 ; hept, copy from PHE(OL) rcr HIVRT
1291 NA CM CT 1 120.000 585.760 ; hept, copy from PHE(OL) rcr HIVRT
1292 S CM CM 1 119.400 711.280 ; hept, copy from SY-CA-CA rcr HIVRT
1293 S CM N* 1 119.400 711.280 ; hept, copy from SY-CA-CA rcr HIVRT
1294 S CM NA 1 119.400 711.280 ; hept, copy from SY-CA-CA rcr HIVRT
1295 N* CM OS 1 120.000 585.760 ; hept, copy from CA-CA-OS rcr HIVRT
1296 NA CM OS 1 120.000 585.760 ; hept, copy from CA-CA-OS rcr HIVRT
1297 CA S CM 1 104.200 518.816 ; hept, adjusted from CT-S-CT rcr HIVRT
1298 CM OS CA 1 111.000 627.600 ; hept, copy from CT-S-CT rcr HIVRT
1299 CM CT CA 1 109.500 334.720 ; hept, copy from CA-CT-CA rcr HIVRT
1300 S CA CA 1 119.400 711.280 ; thioanisole copy from SY-CA-CA rcr HIVRT
1301 P CA CA 1 119.400 711.280 ;
1302 CA S CT 1 104.200 518.816 ; thioanisole adjusted from CT-S-CT rcr HIVRT
1305 ; See. Patriksson et al. Int. J. Mass. Spectrom. 248 pp 124-135 (2006)
1306 OH C N 1 115.43 292.88
1310 ; i j k l func coefficients
1311 ; OPLS Fourier dihedraltypes translated to Gromacs Ryckaert-Bellemans form
1312 ; according to the formula in the Gromacs manual.
1313 Br C CB CT 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; acyl halide
1314 Br C CT HC 3 0.75312 2.25936 0.00000 -3.01248 0.00000 0.00000 ; acyl halide
1315 Br CT CT Br 3 -0.52300 0.52300 0.00000 0.00000 0.00000 0.00000 ; dichloride
1316 Br CT CT CT 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; alkyl bromide
1317 Br CT CT HC 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; alkyl bromide
1318 C C N H 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
1319 C C N CT 3 21.33840 -0.83680 -20.50160 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
1320 C C CT HC 3 0.17782 0.53346 0.00000 -0.71128 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
1321 C C OH HO 3 29.28800 -6.27600 -23.01200 0.00000 0.00000 0.00000 ; oxalic acid, etc.
1322 C N C N 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; imides
1323 C N CT CA 3 -4.70700 2.92044 1.78656 0.00000 0.00000 0.00000 ; from N-ethylformamide
1324 C N CT CT 3 -4.70700 2.92044 1.78656 0.00000 0.00000 0.00000 ; N-ethylformamide
1325 C N CT HC 3 -0.29079 -0.87237 0.00000 1.16315 0.00000 0.00000 ; N-methylformamide
1326 C N CY CY 3 -4.70700 2.92044 1.78656 0.00000 0.00000 0.00000 ; small ring
1327 C N CY HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; small ring
1328 C N OH HO 3 -15.27160 -7.89939 28.03280 -4.86181 0.00000 0.00000 ; hydroxamic acids
1329 C N CT_3 CT 3 15.70255 31.75656 -3.66936 -43.78975 0.00000 0.00000 ; Phi prime peptides AA
1330 C N CT_3 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
1331 C N CT_2 CT 3 15.70255 31.75656 -3.66936 -43.78975 0.00000 0.00000 ; Phi prime peptides AA
1332 C N CT_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; Phi bis peptides AA
1333 C CT N C 3 -10.35749 -29.58716 -1.16734 41.11199 0.00000 0.00000 ; Phi peptides AA C(O)-N-Ca-C(O)
1334 C_3 CT N C 3 -10.35749 -29.58716 -1.16734 41.11199 0.00000 0.00000 ; Phi peptides AA C(O)-N-Ca-C(O)
1335 C CT N CT 3 -5.72371 -18.33847 -5.23419 29.29636 0.00000 0.00000 ; from Pro (fit to AM1) CD-N-CA-C
1336 C CT CT C* 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ;
1337 C CT CT CA 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; aldehyde & ketone & acyl halide
1338 C CT CT CT 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; butanamide
1339 C CT CT HC 3 -0.20920 -0.62760 0.00000 0.83680 0.00000 0.00000 ;
1340 C CT CT_2 HC 3 -0.15899 -0.47698 0.00000 0.63596 0.00000 0.00000 ;
1341 C_3 CT CT_2 HC 3 -0.15899 -0.47698 0.00000 0.63596 0.00000 0.00000 ;
1342 C CT CT_2 C 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ;
1343 C CT NT H 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; amine all-atom
1344 C CT_2 NT H 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; aa H2N-terminus
1345 C CT OH HO 3 -0.44350 3.83255 0.72801 -4.11705 0.00000 0.00000 ;
1346 C CT N3 H3 3 0.72592 2.17777 0.00000 -2.90370 0.00000 0.00000 ; ammonium ion all-atom
1347 C NC OH HO 3 18.82800 -6.27600 -12.55200 0.00000 0.00000 0.00000 ; oxime B3LYP/6-31G*
1348 C NC OS CT 3 18.82800 -6.27600 -12.55200 0.00000 0.00000 0.00000 ; oxime 11/00
1349 C OS CA CA 3 10.46000 0.00000 -10.46000 0.00000 0.00000 0.00000 ; phenyl acetate
1350 C OS CT CT 3 -2.19660 5.20071 0.52719 -3.53130 0.00000 0.00000 ; esters
1351 C OS CT HC 3 0.41421 1.24265 0.00000 -1.65686 0.00000 0.00000 ; esters
1352 C CT_2 N C 3 -10.35749 -29.58716 -1.16734 41.11199 0.00000 0.00000 ; Phi peptides AA C(O)-N-Ca-C(O)
1353 C_3 CT_2 N C 3 -10.35749 -29.58716 -1.16734 41.11199 0.00000 0.00000 ; C-term phi.
1354 C CT_2 N H 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides H-N-CA-X
1355 C CT_2 N CT_3 3 -5.72371 -18.33847 -5.23419 29.29636 0.00000 0.00000 ; Pro (fit to AM1) CD-N-CA-C, JT-R 2/10/97
1356 C CT_2 NT CT_3 3 -5.72371 -18.33847 -5.23419 29.29636 0.00000 0.00000 ; Pro (fit to AM1) CD-N-CA-C, JT-R 2/10/97
1357 C_3 CT_2 N CT_3 3 -5.72371 -18.33847 -5.23419 29.29636 0.00000 0.00000 ; Pro COO- terminus.
1358 C_3 CT_2 NT CT_3 3 -5.72371 -18.33847 -5.23419 29.29636 0.00000 0.00000 ; Pro COO- terminus.
1359 C CT CT CT_2 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; GLUH
1360 C CT_2 CT S 3 -16.25902 9.08765 7.17138 0.00000 0.00000 0.00000 ; Chi for Cyx (Cystine)
1361 C CT_2 CT C* 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; aldehyde & ketone
1362 C CT_2 CT C_3 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; aldehyde & ketone
1363 C CT_2 CT CA 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; peptide, aldehyde & ketone
1364 C CT_2 CT CT 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; peptide, aldehyde & ketone
1365 C CT_2 CT CV 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; peptide, aldehyde & ketone
1366 C CT_2 CT CW 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; peptide, aldehyde & ketone
1367 C CT_2 CT CX 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; peptide, aldehyde & ketone
1368 C CT_2 CT HC 3 -0.15899 -0.47698 0.00000 0.63596 0.00000 0.00000 ; peptide, aldehyde & ketone
1369 C CT_2 CT OH 3 -15.47661 11.82816 3.64845 0.00000 0.00000 0.00000 ; Chi for Ser & Thr
1370 C_3 CT_2 CT OH 3 -15.47661 11.82816 3.64845 0.00000 0.00000 0.00000 ; C-terminal Chi for Ser & Thr
1371 C CT_2 CT SH 3 -16.25902 9.08765 7.17138 0.00000 0.00000 0.00000 ; Chi for Cys (Cysteine)
1372 C CT_2 N3 H3 3 0.72592 2.17777 0.00000 -2.90370 0.00000 0.00000 ; peptides H-N-CA-C
1373 C_3 CT_2 N3 H3 3 0.72592 2.17777 0.00000 -2.90370 0.00000 0.00000 ; Zwitterion AAs
1374 C CT_2 N3 CT_3 3 -5.72371 -18.33847 -5.23419 29.29636 0.00000 0.00000 ;
1375 C CT_2 NT CT_3 3 -5.72371 -18.33847 -5.23419 29.29636 0.00000 0.00000 ;
1376 C* CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
1377 C* CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
1378 C* CT CT_2 HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ;
1379 C* CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
1380 C* CW NA H 3 12.55200 0.00000 -12.55200 0.00000 0.00000 0.00000 ; TRP chi-4
1381 C* CW NA CN 3 12.55200 0.00000 -12.55200 0.00000 0.00000 0.00000 ; TRP chi-4
1382 C3 CT OH HO 3 0.41840 1.25520 0.00000 -1.67360 0.00000 0.00000 ; Alcohols with scl14 = 2,2
1383 C= CM CA CA 3 16.02681 -4.39111 -14.02895 2.39325 0.00000 0.00000 ; styrene
1384 C= CM CT CT 3 0.52719 -6.39734 -1.69452 7.56467 0.00000 0.00000 ; alkenes
1385 C= CM OS CT 3 5.23000 7.32200 -12.55200 0.00000 0.00000 0.00000 ; vinyl ether
1386 C= CT OH HO 3 -1.88280 1.88280 0.00000 0.00000 0.00000 0.00000 ; allyl alcohols
1387 CA C OH HO 3 29.28800 -8.36800 -20.92000 0.00000 0.00000 0.00000 ; benzoic acids & esters
1388 CA C OS CT 3 29.28800 -8.36800 -20.92000 0.00000 0.00000 0.00000 ; benzoic acids & esters
1389 CA N C O 3 25.47638 0.00000 -25.47638 0.00000 0.00000 0.00000 ; amides O-C(O)-N-C
1390 CA N C CT 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; amides - V1 changed to 2.3
1391 CA N CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; tertiary amide
1392 CA S CT HC 3 1.35352 4.06057 0.00000 -5.41410 0.00000 0.00000 ; sulfide all-atom
1393 CA CA C N 3 4.60240 0.00000 -4.60240 0.00000 0.00000 0.00000 ; aryl amides, benzamides
1394 CA CA C O 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; aryl acid, amide, ester
1395 CA CA C CT 3 0.83680 0.00000 -0.83680 0.00000 0.00000 0.00000 ; aryl ketone
1396 CA CA C HC 3 0.83680 0.00000 -0.83680 0.00000 0.00000 0.00000 ; aryl aldehyde
1397 CA CA C OH 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; aryl acid, ester
1398 CA CA C OS 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; aryl acid, amide, ester
1399 CA CA C O_2 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; aryl acid, amide, ester
1400 CA CA C O_3 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; aryl acid, amide, ester
1401 CA CA S CT 3 2.51040 0.00000 -2.51040 0.00000 0.00000 0.00000 ; thioanisole fit to MP4
1402 CA CA CA N2 3 0.00000 0.00000 16.73600 0.00000 -16.73600 0.00000 ; benzamidine
1403 CA CA CM CM 3 16.02681 -4.39111 -14.02895 2.39325 0.00000 0.00000 ; styrene
1404 CA CA CM CT 3 -1.79284 -0.42886 2.22170 0.00000 0.00000 0.00000 ; 1-methylstyrene
1405 CA CA CT F 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; fluoromethyl benzene
1406 CA CA CT CT 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; ethyl benzene
1407 CA CA CT Cl 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; chloromethyl benzene
1408 CA CA CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; ethyl benzene
1409 CA CA N2 H 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline
1410 CA CA N2 H3 3 5.85760 0.00000 -5.85760 0.00000 0.00000 0.00000 ; from aniline
1411 CA CA NO ON 3 4.81160 0.00000 -4.81160 0.00000 0.00000 0.00000 ; CA-CA-NO-ON nitrobenzene
1412 CA CA NT H 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline
1413 CA CA NT CT 3 5.18398 35.93219 -14.35530 -26.76086 0.00000 0.00000 ; substituted-aniline
1414 CA CA OH HO 3 7.03749 0.00000 -7.03749 0.00000 0.00000 0.00000 ; phenol all-atom
1415 CA CA OS P 3 12.51016 0.00000 -12.51016 0.00000 0.00000 0.00000 ; PhOPO3 (2-) mll
1416 CT CT OS P 3 12.51016 0.00000 -12.51016 0.00000 0.00000 0.00000 ; Guess for phosphate in lipids
1417 N3 CT CT OS 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ; Guess for lipids
1418 CA CA OS CT 3 12.55200 0.00000 -12.55200 0.00000 0.00000 0.00000 ; anisole
1419 CA CA OS C_2 3 10.46000 0.00000 -10.46000 0.00000 0.00000 0.00000 ; phenyl acetate
1420 CA CA SH HS 3 4.60240 0.00000 -4.60240 0.00000 0.00000 0.00000 ; aromatic thiol
1421 CA CA SY N 3 0.00628 -4.19864 3.21331 0.97905 0.00000 0.00000 ; sulfonamide
1422 CA CA SY2 CT 3 -3.76560 0.00000 3.76560 0.00000 0.00000 0.00000 ; sulfone 10/00 B3LYP PhSO2Me
1423 CA CA C_2 CT 3 0.83680 0.00000 -0.83680 0.00000 0.00000 0.00000 ; aryl ketone
1424 CA CA C_2 HC 3 0.83680 0.00000 -0.83680 0.00000 0.00000 0.00000 ; aryl aldehyde
1425 CA CT C O 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; RCOOH acid
1426 CA CT C O_3 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; RCOOH acid
1427 CT CT N CT 3 -8.97677 -76.68644 -8.61067 94.27389 0.00000 0.00000 ; from Pro CG-CD-N-CA
1428 CA CT N CT 3 -8.97677 -76.68644 -8.61067 94.27389 0.00000 0.00000 ; from Pro CG-CD-N-CA
1429 CA CT P O2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; phosphonates
1430 CA CT P OS 3 4.70700 -4.70700 0.00000 0.00000 0.00000 0.00000 ; phosphonates
1431 CA CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; sulfide all-atom
1432 CA CT CT CT 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ;
1433 CA CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; ethyl benzene
1434 CA CT CT_2 HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; ethyl benzene
1435 CA CT CT N3 3 2.09200 -2.09200 0.00000 0.00000 0.00000 0.00000 ; phenethylammonium - JACS 119,12292(97)
1436 CA CT CT NC 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ;
1437 CA CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; amine all-atom
1438 CA CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; AA H2N-terminus.
1439 CA CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; from alcohol
1440 CA CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; alcohols, ethers AA
1441 CA CT CT C_2 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; aldehyde & ketone
1442 CA CT N2 CA 3 3.80117 -6.95172 -1.01671 4.16726 0.00000 0.00000 ; ethylguanidinium ion
1443 CA CT NT CT 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; amine all-atom
1444 CA CT OH HO 3 -1.88280 1.88280 0.00000 0.00000 0.00000 0.00000 ; benzyl alcohols
1445 CA CT OS CO 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ;
1446 CA CT OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; ethers AA
1447 CA CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
1448 CA CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
1449 CA N2 CA N2 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
1450 CA N2 CA NC 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ;
1451 CA N2 CT CT 3 3.80117 -6.95172 -1.01671 4.16726 0.00000 0.00000 ; ethylguanidinium ion
1452 CA NY CT CT 3 3.80117 -6.95172 -1.01671 4.16726 0.00000 0.00000 ; ARGN.
1453 CA N2 CT HC 3 0.37028 1.11086 0.00000 -1.48114 0.00000 0.00000 ; methylguanidinium ion
1454 CA NY CT HC 3 0.37028 1.11086 0.00000 -1.48114 0.00000 0.00000 ; ARGN
1455 CA NC CT CT 3 3.80117 -6.95172 -1.01671 4.16726 0.00000 0.00000 ;
1456 CA NT CT HC 3 1.17152 3.51456 0.00000 -4.68608 0.00000 0.00000 ; amine all-atom
1457 CA OS C O 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; phenyl acetate
1458 CA OS C CT 3 24.05800 -3.13800 -20.92000 0.00000 0.00000 0.00000 ; phenyl acetate
1459 CA OS P O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; phosphonates
1460 CA OS CT CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; ethers AA
1461 CA OS CT CA 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; ethers AA
1462 CA OS CT HC 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 ; ethers AA
1463 CA SY N H 3 -15.61050 0.70291 20.50579 -5.59819 0.00000 0.00000 ; sulfonamide
1464 CA SY N CT 3 -2.89742 11.18174 12.40975 -20.69406 0.00000 0.00000 ; sulfonamide
1465 CA SY2 CT HC 3 0.73220 2.19660 0.00000 -2.92880 0.00000 0.00000 ; sulfone
1466 CB C* CT CT 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 3-ethylindole
1467 CB C* CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 3-methylindole
1468 CB C* CT CT_2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
1469 CB CA CT CT 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; ethyl benzene
1470 CB CA CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; ethyl benzene
1471 CB CA N2 H 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline-like
1472 CB CS CT CT 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 3-ethylindole
1473 CB CS CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 3-methylindole
1474 CK CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
1475 CK N* CT CT 3 -3.55640 2.09200 1.46440 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
1476 CK N* CT OS 3 -9.41400 3.13800 6.27600 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
1477 CK NA CT CT 3 -3.55640 2.09200 1.46440 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
1478 CK NA CT OS 3 -9.41400 3.13800 6.27600 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
1479 CM C N H 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; amides
1480 CM N C O 3 25.47638 0.00000 -25.47638 0.00000 0.00000 0.00000 ; amides
1481 CM C= C O 3 30.33400 -5.23000 -25.10400 0.00000 0.00000 0.00000 ; acrolein
1482 CM C= C CT 3 -10.87840 -1.67360 12.55200 0.00000 0.00000 0.00000 ; methyl vinyl ketone
1483 CM C= C OH 3 -5.85760 -6.69440 12.55200 0.00000 0.00000 0.00000 ; acrylic acid
1484 CM C= C= CM 3 21.73797 2.40789 -16.96612 -7.17975 0.00000 0.00000 ; diene C=C-C=C
1485 CM C= C= CT 3 -0.77822 -2.33467 0.00000 3.11290 0.00000 0.00000 ; diene - generic
1486 CM C= C= HC 3 -0.77822 -2.33467 0.00000 3.11290 0.00000 0.00000 ; alkenes all-atom
1487 CM C= C_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; acrolein
1488 CM C= C_2 O_2 3 30.33400 -5.23000 -25.10400 0.00000 0.00000 0.00000 ; acrolein
1489 CM CM C N 3 4.18400 -4.18400 0.00000 0.00000 0.00000 0.00000 ; vinyl amides
1490 CM CM C O 3 30.33400 -5.23000 -25.10400 0.00000 0.00000 0.00000 ; acrolein-like
1491 CM CM C OH 3 -5.85760 -6.69440 12.55200 0.00000 0.00000 0.00000 ; acrylic acid-like
1492 CM CM CT CT 3 0.52719 -6.39734 -1.69452 7.56467 0.00000 0.00000 ; alkenes
1493 CM CM CT HC 3 -0.77822 -2.33467 0.00000 3.11290 0.00000 0.00000 ; alkenes all-atom
1494 CM CM OS CT 3 5.23000 7.32200 -12.55200 0.00000 0.00000 0.00000 ; vinyl ether
1495 CM CT CT CT 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ;
1496 CM CT CT HC 3 0.76567 2.29701 0.00000 -3.06269 0.00000 0.00000 ; alkene
1497 CM CT OH HO 3 -1.88280 1.88280 0.00000 0.00000 0.00000 0.00000 ; allyl alcohols
1498 CM OS CT HC 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 ; ethers AA
1499 CN NA CW HA 3 12.55200 0.00000 -12.55200 0.00000 0.00000 0.00000 ; chi-4 in TRP
1500 CO CT CT CT 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ; hydrocarbon *new* 11/99
1501 CO CT CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; acetal
1502 CO CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; amine all-atom
1503 CO CT OH HO 3 -0.44350 3.83255 0.72801 -4.11705 0.00000 0.00000 ;
1504 CO OS CT CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ;
1505 CO OS CT HC 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 ; ethers AA
1506 C_3 CT CT CT 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; carboxylate ion
1507 C_3 CT CT HC 3 -0.47070 -1.41210 0.00000 1.88280 0.00000 0.00000 ; carboxylate ion
1508 C_3 CT_2 CT CT 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; carboxylate ion
1509 C_3 CT_2 CT HC 3 -0.47070 -1.41210 0.00000 1.88280 0.00000 0.00000 ; carboxylate ion
1510 C_2 CT CT CT 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; aldehyde & ketone
1511 C_2 CT CT HC 3 -0.15899 -0.47698 0.00000 0.63596 0.00000 0.00000 ; aldehyde & ketone
1512 C_2 OS CT CT 3 -2.19660 5.20071 0.52719 -3.53130 0.00000 0.00000 ; esters
1513 C_2 OS CT HC 3 0.41421 1.24265 0.00000 -1.65686 0.00000 0.00000 ; esters
1514 CT_3 N C O 3 25.47638 0.00000 -25.47638 0.00000 0.00000 0.00000 ;
1515 CT_3 N C CT 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ;
1516 CT_3 N C CT_2 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ;
1517 CT_3 N CT_2 CT 3 6.87222 -9.94328 3.07105 0.00000 0.00000 0.00000 ; Pro CD-N-CA-CB
1518 CT_3 NT CT_2 CT 3 6.87222 -9.94328 3.07105 0.00000 0.00000 0.00000 ; Pro CD-N-CA-CB
1519 CT_3 N CT_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
1520 CT_3 NT CT_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
1521 CT_3 CT CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ;
1522 CT_3 CT CT CT_2 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ;
1523 CT_3 N3 CT_2 CT 3 6.87222 -9.94328 3.07105 0.00000 0.00000 0.00000 ; Pro CD-N-CA-CB
1524 CT_3 N3 CT_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
1525 CQ CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
1526 CR CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
1527 CR N* CT CT 3 -3.55640 2.09200 1.46440 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
1528 CR N* CT OS 3 -9.41400 3.13800 6.27600 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
1529 CR NA CT CT 3 -3.55640 2.09200 1.46440 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
1530 CR NA CT OS 3 -9.41400 3.13800 6.27600 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
1531 CR NA CW HA 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
1532 CR NA CX CT 3 11.71520 0.00000 -11.71520 0.00000 0.00000 0.00000 ; chi-3 in HID, HIP
1533 CR NA CX CX 3 11.71520 0.00000 -11.71520 0.00000 0.00000 0.00000 ; chi-3 in HID, HIP
1534 CR NA CX HA 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
1535 CS CT CT CT 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ;
1536 CS CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
1537 CT C C N 3 -0.20920 1.04600 -0.83680 0.00000 0.00000 0.00000 ; dicarbonyls
1538 CT C C O 3 2.09200 0.00000 -2.09200 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
1539 CT C C CT 3 -4.81160 -1.46440 6.27600 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
1540 CT C C HC 3 -1.50624 -1.67360 3.17984 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
1541 CT C N H 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; amides C-C(O)-N-H
1542 CT C N CT 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; amides - V1 changed to 2.3
1543 CT C N OH 3 39.31496 -2.94344 -27.62695 -8.74456 0.00000 0.00000 ; hydroxamic acids
1544 CT C CT CT 3 0.81797 -7.90567 0.60250 6.48520 0.00000 0.00000 ; ketone
1545 CT C CT HC 3 0.57530 1.72590 0.00000 -2.30120 0.00000 0.00000 ; ketone
1546 CT C NC CT 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; imine
1547 CT C OH HO 3 26.15000 -3.13800 -23.01200 0.00000 0.00000 0.00000 ; carboxylic acid - aliphatic
1548 CT_2 C OH HO 3 26.15000 -3.13800 -23.01200 0.00000 0.00000 0.00000 ; COOH terminus
1549 CT C OS CT 3 31.20637 -9.76754 -21.43881 0.00000 0.00000 0.00000 ; esters
1550 CT N C O 3 25.47638 0.00000 -25.47638 0.00000 0.00000 0.00000 ; amides O-C(O)-N-C
1551 CT N C HC 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; amides - V1 changed to 2.3
1552 CT N C OH 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; carbamates
1553 CT N C OS 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; carbamates
1554 CT N CA N2 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
1555 CT N CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; tert. amide
1556 CT N SY CT 3 -2.89742 11.18174 12.40975 -20.69406 0.00000 0.00000 ; sulfonamide
1557 CT S S CT 3 -27.45332 10.70058 31.02018 -14.26744 0.00000 0.00000 ; disulfide all-atom
1558 CT S CT HC 3 1.35352 4.06057 0.00000 -5.41410 0.00000 0.00000 ; sulfide all-atom
1559 CT C+ CT CT 3 -4.18400 0.00000 4.18400 0.00000 0.00000 0.00000 ; carbocation
1560 CT C+ CT HC 3 -4.18400 0.00000 4.18400 0.00000 0.00000 0.00000 ; carbocation
1561 CT C= C= HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon all-atom
1562 CT C= CM CT 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; alkene
1563 CT C= CM HC 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; alkene
1564 CT CM C= HC 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; alkene
1565 CT CM CT CT 3 6.32202 -2.48530 0.70710 -4.54382 0.00000 0.00000 ; alkenes
1566 CT CM CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon all-atom
1567 CT CM OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; ethers AA
1568 CT CO OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; ethers AA
1569 CT CT C F 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; acyl halide
1570 CT CT C N 3 4.83252 -7.65254 1.68196 1.13805 0.00000 0.00000 ; propanamide
1571 CT CT C O 3 4.87855 0.00000 -4.87855 0.00000 0.00000 0.00000 ; propanamide
1572 CT_2 CT C O 3 4.87855 0.00000 -4.87855 0.00000 0.00000 0.00000 ; Sidechain.
1573 CT CT C Cl 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; acyl halide
1574 CT CT C HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aldehyde
1575 CT CT C OH 3 5.31786 0.73220 -2.28446 -3.76560 0.00000 0.00000 ; RCOOH acid
1576 CT_2 CT C OH 3 5.31786 0.73220 -2.28446 -3.76560 0.00000 0.00000 ; RCOOH acid
1577 CT CT_2 C OH 3 5.31786 0.73220 -2.28446 -3.76560 0.00000 0.00000 ; COOH terminus
1578 CT CT C OS 3 -1.15688 -3.47063 0.00000 4.62750 0.00000 0.00000 ; esters
1579 CT CT C O_3 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; RCOOH acid
1580 CT_2 CT C O_3 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; RCOOH acid
1581 CT CT_2 C O_3 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; COOH terminus
1582 CT_2 CT C_3 O2 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; COOH terminus
1583 CT CT N H 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; N-ethylformamide, peptides
1584 CT CT N CY 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; small ring amides
1585 CT CT N SY 3 -3.43088 -3.00830 10.59807 -4.15890 0.00000 0.00000 ; sulfonamide
1586 CT CT S S 3 2.51876 1.80749 3.49782 -7.82408 0.00000 0.00000 ; disulfide all-atom
1587 CT CT S CT 3 0.94140 2.31375 2.40999 -5.66514 0.00000 0.00000 ; sulfide all-atom
1588 CT CT C* CW 3 -1.49369 1.49369 0.00000 0.00000 0.00000 0.00000 ; 3-ethylindole
1589 CT_2 CT C* CW 3 -1.49369 1.49369 0.00000 0.00000 0.00000 0.00000 ; TRP Chi-2
1590 CT CT C+ HC 3 -4.18400 0.00000 4.18400 0.00000 0.00000 0.00000 ; carbocation
1591 CT CT CO HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; acetal
1592 CT CT CS CW 3 -1.49369 1.49369 0.00000 0.00000 0.00000 0.00000 ; 3-ethylindole
1593 CT CT CT F 3 1.46440 1.88280 0.00000 -3.34720 0.00000 0.00000 ; alkyl fluoride
1594 CT CT CT N 3 5.48732 0.02719 0.00000 -5.51451 0.00000 0.00000 ; N-propylformamide
1595 CT CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; sulfide all-atom
1596 CT CT CT CT 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ; hydrocarbon all-atom
1597 CT CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; butanamide
1598 CT CT CT Cl 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; alkyl chloride
1599 CT CT CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon all-atom
1600 CT CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ;
1601 CT CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; ammonium ion all-atom
1602 CT CT CT NA 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ;
1603 CT CT CT NC 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ;
1604 CT CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; amine all-atom
1605 CT CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; H2N-terminus.
1606 CT CT CT NY 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ;
1607 CT CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; alcohols, ethers AA
1608 CT CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; alcohols, ethers AA
1609 CT CT CT SH 3 2.78446 0.27823 0.82844 -3.89112 0.00000 0.00000 ; thiol all-atom
1610 CT CT CT SY 3 2.78446 0.27823 0.82844 -3.89112 0.00000 0.00000 ; thiol all-atom (mod 11/99)
1611 CT CT CT CT_2 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ; peptide sidechain
1612 CT CT CT SY2 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ;
1613 CT CT CV CW 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
1614 CT CT CV NB 3 4.90992 -1.78029 1.09621 -4.22584 0.00000 0.00000 ; 5-ethylimidazole
1615 CT CT CW NA 3 1.04600 -3.55640 2.51040 0.00000 0.00000 0.00000 ; 2-ethyl pyrrole
1616 CT CT CZ CZ 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; alkynes
1617 CT CT N2 H 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; guanidinium
1618 CT CT N2 H3 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; amine all-atom,
1619 CT CT N3 H 3 0.72592 2.17777 0.00000 -2.90370 0.00000 0.00000 ; ammonium ion all-atom
1620 CT CT N3 CT 3 3.04176 -1.35144 0.51881 -2.20915 0.00000 0.00000 ; 2ary ammonium
1621 CT CT N3 H3 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; amine all-atom
1622 CT CT NC NZ 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; azides
1623 CT CT NO ON 3 1.67360 0.00000 -1.67360 0.00000 0.00000 0.00000 ; CT-CT-NO-ON nitroethane
1624 CT CT NT H 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; amine all-atom
1625 CT CT_3 NT H 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; amine all-atom
1626 CT CT_2 NT H 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; H2N-terminus
1627 CT CT NT CT 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; amine all-atom
1628 CT CT NY H 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; neutral ARG
1629 CT CT NY H3 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; neutral ARG
1630 CT CT OH HO 3 -0.44350 3.83255 0.72801 -4.11705 0.00000 0.00000 ; alcohols AA
1631 CT CT_4 OH HO 3 0.26778 -9.36798 9.10020 0.00000 0.00000 0.00000 ; trifluoroethanol
1632 CT CT OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; ethers AA
1633 CT CT P+ CT 3 1.04600 1.04600 2.09200 -4.18400 0.00000 0.00000 ; phosphonium ion
1634 CT CT SH HS 3 -1.34516 5.85551 1.17989 -5.69024 0.00000 0.00000 ; thiol all-atom (mod 11/99)
1635 CT CT SY N 3 0.00628 -4.19864 3.21331 0.97905 0.00000 0.00000 ; sulfonamide
1636 CT CT C_3 O2 3 3.43088 0.00000 -3.43088 0.00000 0.00000 0.00000 ; carboxylate ion
1637 CT CT_2 C_3 O2 3 3.43088 0.00000 -3.43088 0.00000 0.00000 0.00000 ; carboxylate ion
1638 CT CT C_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aldehyde
1639 CT CT C_2 OS 3 -1.15688 -3.47063 0.00000 4.62750 0.00000 0.00000 ; esters
1640 CT CT C_2 O_2 3 3.10662 -3.77606 -5.13795 5.80739 0.00000 0.00000 ; aldehyde & ketone
1641 CT CT CT_3 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ;
1642 CT CT CT_3 NT 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ;
1643 CT CT CT_3 HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ;
1644 CT CT CT_3 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
1645 CT CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
1646 CT CT CT_2 HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon all-atom
1647 CT CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
1648 CT CT SY2 CT 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfone
1649 CT CT SY2 OY 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfone
1650 CT CX NA H 3 11.71520 0.00000 -11.71520 0.00000 0.00000 0.00000 ; chi-3 in HID, HIP
1651 CT CY CY CY 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ; cycropropane
1652 CT CY CY HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; small ring *new* 11/99
1653 CT N2 CA N 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
1654 CT N2 CA N2 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
1655 CT NY CA NZ 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; ARGN.
1656 CT NY CA NY 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; ARGN.
1657 CT N3 CT HC 3 0.63179 1.89535 0.00000 -2.52714 0.00000 0.00000 ; 2ary ammonium
1658 CT NC NZ NZ 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; azides
1659 CT NT CT HC 3 1.17152 3.51456 0.00000 -4.68608 0.00000 0.00000 ; amine all-atom
1660 CT NT NT H 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; generic
1661 CT NT NT CT 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; generic hydrazines
1662 CT NT OH HO 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; generic
1663 CT NT OS CT 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; generic hydroxylamines
1664 CT OS C N 3 16.73600 4.18400 -20.92000 0.00000 0.00000 0.00000 ; carbamates
1665 CT OS C O 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; benzoic acids & esters
1666 CT OS C HC 3 31.20637 -9.76754 -21.43881 0.00000 0.00000 0.00000 ; esters
1667 CT OS P CT 3 -3.34720 2.09200 13.80720 -12.55200 0.00000 0.00000 ; phosphonates
1668 CT OS P O2 3 1.17570 3.52711 0.00000 -4.70281 0.00000 0.00000 ; Me2PO4 (-)
1669 CT OS P OS 3 -8.9956 3.13800 10.04160 -4.18400 0.00000 0.00000 ; Me2PO4 (-), from Amber.
1670 CT OS CM HC 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 ; ethers AA
1671 CT OS CO HC 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 ; ethers AA
1672 CT OS CO OH 3 -6.45801 0.80961 5.68187 -0.03347 0.00000 0.00000 ; hexopyranoses
1673 CT OS CO OS 3 -6.45801 0.80961 5.68187 -0.03347 0.00000 0.00000 ; hexopyranoses
1674 CT OS CT HC 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 ; ethers AA
1675 CT OS CT OH 3 -5.35761 13.61683 8.44331 -16.70253 0.00000 0.00000 ; acetals AA
1676 CT OS CT OS 3 -5.35761 13.61683 8.44331 -16.70253 0.00000 0.00000 ; acetals AA
1677 CT OS NT H 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; generic
1678 CT OS C_2 HC 3 31.20637 -9.76754 -21.43881 0.00000 0.00000 0.00000 ; esters
1679 CT OS C_2 O_2 3 21.43881 0.00000 -21.43881 0.00000 0.00000 0.00000 ; esters
1680 CT P+ CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; phosphonium ion
1681 CT SY N H 3 -15.61050 0.70291 20.50579 -5.59819 0.00000 0.00000 ; sulfonamide
1682 CT C_2 C= HC 3 0.57530 1.72590 0.00000 -2.30120 0.00000 0.00000 ; ketone
1683 CT C_2 CT CT 3 0.81797 -7.90567 0.60250 6.48520 0.00000 0.00000 ; ketone
1684 CT C_2 CT HC 3 0.57530 1.72590 0.00000 -2.30120 0.00000 0.00000 ; ketone
1685 CT C_2 OS CT 3 31.20637 -9.76754 -21.43881 0.00000 0.00000 0.00000 ; esters
1686 CT CT_3 N CT_2 3 -8.97677 -76.68644 -8.61067 94.27389 0.00000 0.00000 ; Pro CG-CD-N-CA
1687 CT CT_3 NT CT_2 3 -8.97677 -76.68644 -8.61067 94.27389 0.00000 0.00000 ; Pro CG-CD-N-CA
1688 CT CT_3 N3 H3 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; amine all-atom,
1689 CT CT_3 N3 CT_2 3 -8.97677 -76.68644 -8.61067 94.27389 0.00000 0.00000 ; Pro CG-CD-N-CA
1690 CT CT_2 C N 3 5.00825 -1.69870 -0.37238 -2.93716 0.00000 0.00000 ; Psi prime peptides AA
1691 CT CT_2 C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides X-CT_2-C(O)-O
1692 CT CT_2 N H 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides H-N-CA-R
1693 CT CT_2 N3 H3 3 0.72592 2.17777 0.00000 -2.90370 0.00000 0.00000 ; peptides H-N-CA-R
1694 CT SY2 CT HC 3 0.73220 2.19660 0.00000 -2.92880 0.00000 0.00000 ; sulfone
1695 CT_2 C N H 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; peptide C-C(O)-N-H
1696 CT_2 C N CT_2 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; peptide - V1 changed to 2.3
1697 CT C N CT_2 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; peptide for ACE
1698 CT N C CT_2 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; peptide for NAC
1699 CT_2 N C O 3 25.47638 0.00000 -25.47638 0.00000 0.00000 0.00000 ; peptide O-C(O)-N-C
1700 CT_2 N C HC 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; peptide - V1 changed to 2.3
1701 CT_2 N CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptide tert. amide
1702 CT_2 N CT_3 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
1703 CT_2 NT CT_3 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
1704 CT_2 N CT_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptide tert. amide
1705 CT CT C O2 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; ASP
1706 CT_2 CT C O2 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; ASP
1707 CT_2 CT C N 3 -9.49768 -6.36386 8.89936 6.96218 0.00000 0.00000 ; ASN
1708 CT_2 CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; MET
1709 CT_2 CT CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon all-atom
1710 CT_2 CT CV CW 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
1711 CT_2 CT CV NB 3 4.73838 -1.52507 1.30541 -4.51872 0.00000 0.00000 ; HID, HIE, HIP
1712 CT_2 CT CW CV 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
1713 CT_2 CT CW NA 3 4.73838 -1.52507 1.30541 -4.51872 0.00000 0.00000 ; HID, HIE, HIP
1714 CT_2 CT CX CX 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
1715 CT_2 CT CX NA 3 4.73838 -1.52507 1.30541 -4.51872 0.00000 0.00000 ; HID, HIE, HIP
1716 CT_2 CT OH HO 3 -4.16308 6.71114 3.63590 -6.18395 0.00000 0.00000 ; Ser & Thr 02/00
1717 CT_2 CT SH HS 3 -1.50624 5.37225 1.17989 -5.04590 0.00000 0.00000 ; thiol all-atom
1718 CT_2 N3 CT_3 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
1719 CU CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
1720 CU CT SY N 3 0.00628 -4.19864 3.21331 0.97905 0.00000 0.00000 ; sulfonamide
1721 CV CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
1722 CV CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
1723 CV CT CT_2 HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ;
1724 CV CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
1725 CV CW CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; HID, HIE, HIP, Also Use: H-C-C-C(bz)
1726 CW C* CT HC 3 -1.00416 -3.01248 0.00000 4.01664 0.00000 0.00000 ; 3-methylindole
1727 CW CS CT HC 3 -1.00416 -3.01248 0.00000 4.01664 0.00000 0.00000 ; 3-methylindole
1728 CW CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
1729 CW CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
1730 CW CT CT_2 HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ;
1731 CW CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
1732 CW CV CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; HID, HIE, HIP, Also Use: H-C-C-C(bz)
1733 CW NA CR HA 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ; chi-4 in HID, &chi-4,4 prime,5 in HIP
1734 CW NA CR NB 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ; chi-4 in HID, chi-5 in HIE
1735 CX CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ;
1736 CX CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides
1737 CX CT CT_2 HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ;
1738 CX CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
1739 CX CX CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; HID, HIE, HIP, Also Use: H-C-C-C(bz)
1740 CX CX NA H 3 11.71520 0.00000 -11.71520 0.00000 0.00000 0.00000 ; chi-3 in HID, HIP
1741 CX N2 CA N2 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
1742 CX NA CR HA 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ; chi-5 in HIE
1743 CX NA CR NA 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ; chi-5 in HIE
1744 CY N C O 3 25.47638 0.00000 -25.47638 0.00000 0.00000 0.00000 ; small ring amides
1745 CY CY N H 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; small ring
1746 CY CY CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; small ring *new* 11/99
1747 CY CY CY HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon all-atom
1748 CZ CT CT HC 3 0.76567 2.29701 0.00000 -3.06269 0.00000 0.00000 ; alkyne, nitrile
1749 CZ CZ CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; alkynes
1750 Cl C CT HC 3 0.75312 2.25936 0.00000 -3.01248 0.00000 0.00000 ; acyl halide
1751 Cl CM CM Cl 3 55.22880 3.34720 -58.57600 0.00000 0.00000 0.00000 ; chloroalkene
1752 Cl CT CT Cl 3 -0.52300 0.52300 0.00000 0.00000 0.00000 0.00000 ; dichloride
1753 Cl CT CT HC 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; alkyl chloride
1754 Cl CT CT NT 3 4.18400 -4.18400 0.00000 0.00000 0.00000 0.00000 ; 2-chloroethylamin
1755 F C CT HC 3 0.75312 2.25936 0.00000 -3.01248 0.00000 0.00000 ; acyl halide
1756 F CT CT F 3 -5.23000 5.23000 0.00000 0.00000 0.00000 0.00000 ; 1,2-difluoride
1757 F CT CT HC 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; alkyl fluoride
1758 F CT CT OH 3 1.12968 3.38904 0.00000 -4.51872 0.00000 0.00000 ; trifluoroethanol
1759 F CT CT_4 HC 3 0.65689 1.97066 0.00000 -2.62755 0.00000 0.00000 ; trifluoroethanol
1760 F CT CT_4 OH 3 1.12968 3.38904 0.00000 -4.51872 0.00000 0.00000 ; trifluoroethanol
1761 H N C N 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; imides
1762 H N C O 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; amides wlj 6/20/97
1763 H N C HC 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; amides
1764 H N C OH 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; carbamates
1765 H N C OS 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; carbamates
1766 H N CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; N-methylformamide
1767 H N CY HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; small ring
1768 H N OH HO 3 -15.86991 -5.69442 21.56434 0.00000 0.00000 0.00000 ; hydroxamic acids
1769 H N CT_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides H-N-CA-HC
1770 H N CT_2 C 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides H-N-CA-CT
1771 H N2 CA N2 3 16.31760 0.00000 -16.31760 0.00000 0.00000 0.00000 ; guanidinium ion
1772 H N2 CA NC 3 2.92880 -2.92880 0.00000 0.00000 0.00000 0.00000 ; Adenine RZ
1773 H N2 CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; methylguanidinium ion
1774 H N3 CT HC 3 0.54601 1.63803 0.00000 -2.18405 0.00000 0.00000 ; ammonium ion all-atom
1775 H NA CR HA 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ; chi-4 in HID
1776 H NA CR NA 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ; chi-5 in HIE
1777 H NA CR NB 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ; chi-4 in HID
1778 H NA CW HA 3 12.55200 0.00000 -12.55200 0.00000 0.00000 0.00000 ; chi-4 in TRP
1779 H NA CX HA 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; chi-4 prime in HIE
1780 H NT CT HC 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; amine all-atom
1781 H NT CT_3 HC 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; amine all-atom
1782 H NT CT_2 HC 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; H2N-terminus
1783 H NT NT H 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; generic
1784 H NT OH HO 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; generic
1785 H NY CA NY 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; neutral ARG
1786 H3 NY CA NY 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; neutral ARG
1787 H NY CA NZ 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; neutral ARG
1788 H3 NY CA NZ 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; neutral ARG
1789 H3 N2 CA N2 3 16.31760 0.00000 -16.31760 0.00000 0.00000 0.00000 ; guanidinium ion
1790 H3 N2 CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; methylguanidinium ion
1791 H3 N3 CT_3 HC 3 0.54601 1.63803 0.00000 -2.18405 0.00000 0.00000 ; peptides H-N-CA-HC
1792 H3 N3 CT_2 HC 3 0.54601 1.63803 0.00000 -2.18405 0.00000 0.00000 ; peptides H-N-CA-HC
1793 H3 N3 CT HC 3 0.54601 1.63803 0.00000 -2.18405 0.00000 0.00000 ; ammonium ion all-atom
1794 H3 NY CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; methylguanidinium ion
1795 H3 NZ CA NY 3 16.31760 0.00000 -16.31760 0.00000 0.00000 0.00000 ; ARGN
1796 HC C C N 3 -0.62760 1.88280 -1.25520 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
1797 HC C C O 3 0.83680 0.00000 -0.83680 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
1798 HC C C HC 3 1.67360 -1.67360 0.00000 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
1799 HC C CT HC 3 0.75312 2.25936 0.00000 -3.01248 0.00000 0.00000 ; aldehyde
1800 HC C NC HC 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; imine
1801 HC C OH HO 3 26.15000 -3.13800 -23.01200 0.00000 0.00000 0.00000 ; carboxylic acid - aliphatic
1802 HC C= C= HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ;
1803 HC C= CM HC 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; alkene
1804 HC C= C_2 O_2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; acrolein
1805 HC CM C N 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
1806 HC CM C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
1807 HC CM CT HC 3 0.66525 1.99576 0.00000 -2.66102 0.00000 0.00000 ; alkene
1808 HC CT C N 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; acetamide
1809 HC CT C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; all carbonyls
1810 HC CT C O2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; caboxylates
1811 HC CT C OH 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; RCOOH acid
1812 HC CT C OS 3 0.27615 0.82844 0.00000 -1.10458 0.00000 0.00000 ; esters
1813 HC CT C O_2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aldehyde, ketone, ester
1814 HC CT C O_3 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; RCOOH acid
1815 HC CT N SY 3 -2.93508 -1.91418 6.09609 -1.24684 0.00000 0.00000 ; sulfonamide
1816 HC CT P O2 3 0.52300 1.56900 0.00000 -2.09200 0.00000 0.00000 ; phosphonates
1817 HC CT P OS 3 0.52300 1.56900 0.00000 -2.09200 0.00000 0.00000 ; phosphonates
1818 HC CT S S 3 1.16734 3.50201 0.00000 -4.66935 0.00000 0.00000 ; disulfide all-atom
1819 HC CT CA N2 3 -4.09614 5.08775 2.96645 -3.95806 0.00000 0.00000 ; MDDR amine all-atom
1820 HC CT CA NT 3 -4.09614 5.08775 2.96645 -3.95806 0.00000 0.00000 ; amine all-atom
1821 HC CT CO OS 3 0.97905 2.93716 0.00000 -3.91622 0.00000 0.00000 ; alcohols, ethers AA
1822 HC CT CT N 3 0.97069 2.91206 0.00000 -3.88275 0.00000 0.00000 ; N-ethylformamide
1823 HC CT CT S 3 0.94559 2.83675 0.00000 -3.78234 0.00000 0.00000 ; sulfide all-atom
1824 HC CT CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon *new* 11/99
1825 HC CT CT N2 3 -1.21755 -3.65264 0.00000 4.87018 0.00000 0.00000 ; ethylguanidinium ion
1826 HC CT CT N3 3 0.80333 2.40999 0.00000 -3.21331 0.00000 0.00000 ; ammonium ion all-atom
1827 HC CT CT NO 3 -0.47070 -1.41210 0.00000 1.88280 0.00000 0.00000 ; nitroethane
1828 HC CT CT NT 3 -4.09614 5.08775 2.96645 -3.95806 0.00000 0.00000 ; amine all-atom
1829 HC CT CT_2 NT 3 -4.09614 5.08775 2.96645 -3.95806 0.00000 0.00000 ; H2N-terminus
1830 HC CT CT NY 3 -1.21755 -3.65264 0.00000 4.87018 0.00000 0.00000 ; ARGN.
1831 HC CT CT OH 3 0.97905 2.93716 0.00000 -3.91622 0.00000 0.00000 ; alcohols, ethers AA
1832 HC CT CT OS 3 0.97905 2.93716 0.00000 -3.91622 0.00000 0.00000 ; alcohols, ethers AA
1833 HC CT CT P+ 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; phosphonium ion
1834 HC CT CT SH 3 0.94559 2.83675 0.00000 -3.78234 0.00000 0.00000 ; thiol all-atom
1835 HC CT CT SY2 3 0.73220 2.19660 0.00000 -2.92880 0.00000 0.00000 ; sulfone
1836 HC CT CT SY 3 0.94559 2.83675 0.00000 -3.78234 0.00000 0.00000 ; sulfide all-atom
1837 HC CT CU NB 3 0.87864 2.63592 0.00000 -3.51456 0.00000 0.00000 ; from HC-CT-CV-NB
1838 HC CT CV NB 3 0.87864 2.63592 0.00000 -3.51456 0.00000 0.00000 ; HID, HIE, HIP
1839 HC CT CW NA 3 0.87864 2.63592 0.00000 -3.51456 0.00000 0.00000 ; HID, HIE, HIP Also Use: H-C-C-N
1840 HC CT CX NA 3 0.87864 2.63592 0.00000 -3.51456 0.00000 0.00000 ; HID, HIE, HIP
1841 HC CT NO ON 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; HC-CT-NO-ON nitro compounds
1842 HC CT OH HO 3 0.94140 2.82420 0.00000 -3.76560 0.00000 0.00000 ; alcohols AA
1843 HC CT_4 OH HO 3 0.99579 2.98738 0.00000 -3.98316 0.00000 0.00000 ; trifluoroethanol
1844 HC CT OS P 3 0.74684 2.24053 0.00000 -2.98738 0.00000 0.00000 ; Me2PO4 (-)
1845 HC CT SH HS 3 1.00416 3.01248 0.00000 -4.01664 0.00000 0.00000 ; thiol all-atom (mod 11/99)
1846 HC CT SY N 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
1847 HC CT C_3 O2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; carboxylate ion
1848 HC CT_2 C_3 O2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; carboxylate ion
1849 HC CT C_2 OS 3 0.27615 0.82844 0.00000 -1.10458 0.00000 0.00000 ; esters
1850 HC CT C_2 O_2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aldehyde, ketone, ester
1851 HC CT CT_3 N 3 0.97069 2.91206 0.00000 -3.88275 0.00000 0.00000 ;
1852 HC CT CT_3 NT 3 0.97069 2.91206 0.00000 -3.88275 0.00000 0.00000 ;
1853 HC CT CT_3 N3 3 0.97069 2.91206 0.00000 -3.88275 0.00000 0.00000 ; N-ethylformamide
1854 HC CT CT_2 N 3 0.97069 2.91206 0.00000 -3.88275 0.00000 0.00000 ; peptide
1855 HC CT CT_2 HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon all-atom
1856 HC CT CT_2 N3 3 0.97069 2.91206 0.00000 -3.88275 0.00000 0.00000 ; peptide
1857 HC CT SY2 OY 3 0.73220 2.19660 0.00000 -2.92880 0.00000 0.00000 ; sulfone
1858 HC CY CY HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; small ring *new* 11/99
1859 HC NC NZ NZ 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; azides
1860 HC C_2 CT HC 3 0.75312 2.25936 0.00000 -3.01248 0.00000 0.00000 ; aldehyde
1861 HC CT_3 CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ;
1862 HC CT_2 C N 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; Psi bis peptides AA
1863 HC CT_2 C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides HC-CA-C(O)-O
1864 HC CT_2 C OH 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; RCOOH acid
1865 HC CT_2 C O_3 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; RCOOH acid
1866 HC CT_2 CT S 3 0.94559 2.83675 0.00000 -3.78234 0.00000 0.00000 ; thiol all-atom
1867 HC CT_2 CT OH 3 0.97905 2.93716 0.00000 -3.91622 0.00000 0.00000 ; alcohols, ethers AA
1868 HC CT_2 CT SH 3 0.94559 2.83675 0.00000 -3.78234 0.00000 0.00000 ; thiol all-atom
1869 HO OH C N 3 16.73600 4.18400 -20.92000 0.00000 0.00000 0.00000 ; carbamates
1870 HO OH C O 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; benzoic acids & ester
1871 HO OH C O_3 3 23.01200 0.00000 -23.01200 0.00000 0.00000 0.00000 ; carboxylic acid - aliphatic
1872 HO OH P O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; phosphonates
1873 HO OH P OH 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; phosphonates
1874 HO OH CO OS 3 -10.17967 2.64847 7.55630 -0.02510 0.00000 0.00000 ; hexopyranoses
1875 N C C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
1876 N C CT_2 N 3 10.36376 -6.60654 -10.49347 6.73624 0.00000 0.00000 ; Psi peptides AA N-CA-C(O)-N
1877 N C CT_2 N3 3 10.36376 -6.60654 -10.49347 6.73624 0.00000 0.00000 ; Psi peptides AA N-CA-C(O)-N
1878 N C CT_2 NT 3 10.36376 -6.60654 -10.49347 6.73624 0.00000 0.00000 ; Psi peptides AA N-CA-C(O)-N
1879 N CA CT NT 3 19.59994 -21.39070 4.05011 -2.25936 0.00000 0.00000 ; MDDR amine all-atom
1880 N CT C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides
1881 N CT_2 C O_3 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; COOH terminus
1882 N CT_2 C OH 3 14.43480 -11.00392 -3.43088 0.00000 0.00000 0.00000 ; COOH terminus, guess from NT
1883 NT CT_2 C O_3 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; COOH terminus
1884 NT CT_2 C OH 3 14.43480 -11.00392 -3.43088 0.00000 0.00000 0.00000 ; COOH terminus, guess from NT
1885 N CT C_3 O2 3 3.43088 0.00000 -3.43088 0.00000 0.00000 0.00000 ; carboxylate ion
1886 N CT_2 C_3 O2 3 3.43088 0.00000 -3.43088 0.00000 0.00000 0.00000 ; carboxylate ion
1887 N CT_2 C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides N-CA-C(O)-O
1888 N CT_2 CT S 3 3.40787 -2.80537 -0.35982 -0.24267 0.00000 0.00000 ; Chi for Cyx,
1889 N CT_2 CT OH 3 9.89307 -4.71746 3.67774 -8.85335 0.00000 0.00000 ; Chi for Ser & Thr
1890 N CT_2 CT SH 3 3.40787 -2.80537 -0.35982 -0.24267 0.00000 0.00000 ; Chi for Cys
1891 N3 CT_2 C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides X-CT_2-C(O)-O
1892 N3 CT_2 C_3 O2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; Zwitterion AAs
1893 N3 CT_2 CT S 3 3.40787 -2.80537 -0.35982 -0.24267 0.00000 0.00000 ; Chi for Cyx,
1894 N3 CT_2 CT OH 3 9.89307 -4.71746 3.67774 -8.85335 0.00000 0.00000 ; Chi for Ser & Thr
1895 N3 CT_2 CT SH 3 3.40787 -2.80537 -0.35982 -0.24267 0.00000 0.00000 ; Chi for Cys
1896 N3 CT CT OH 3 9.89307 -4.71746 3.67774 -8.85335 0.00000 0.00000 ;
1897 NT CA CT NT 3 19.59994 -21.39070 4.05011 -2.25936 0.00000 0.00000 ; amine all-atom
1898 NT CT C OH 3 14.43480 -11.00392 -3.43088 0.00000 0.00000 0.00000 ; RCOOH acid
1899 NT CT CT NT 3 19.59994 -21.39070 4.05011 -2.25936 0.00000 0.00000 ; amine all-atom
1900 NT CT CT OH 3 16.73600 -16.73600 0.00000 0.00000 0.00000 0.00000 ; 2-aminoethanol 6-31G* fit - wj
1901 NT CT_2 CT OH 3 16.73600 -16.73600 0.00000 0.00000 0.00000 0.00000 ; H2N-terminus
1902 NT CT_2 C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H2N-terminus
1903 NT CT_2 CT S 3 3.40787 -2.80537 -0.35982 -0.24267 0.00000 0.00000 ; H2N-terminus
1904 NT CT_2 CT SH 3 3.40787 -2.80537 -0.35982 -0.24267 0.00000 0.00000 ; H2N-terminus
1905 O C C O 3 16.73600 -3.34720 -13.38880 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
1906 O C N OH 3 27.62695 0.00000 -27.62695 0.00000 0.00000 0.00000 ; hydroxamic acids
1907 OH CT CT OH 3 18.96607 -18.96607 0.00000 0.00000 0.00000 0.00000 ; hexopyranoses
1908 OH CT CT OS 3 9.03534 -9.03534 0.00000 0.00000 0.00000 0.00000 ; hexopyranoses
1909 OS CT CT OS 3 -1.15060 1.15060 0.00000 0.00000 0.00000 0.00000 ; polyethers, crown ethers
1910 CA CA N X 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; N-phenylamide
1911 CT CT CK X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
1912 CA CA CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; ethyl benzene
1913 NZ CZ CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; nitriles
1914 O C CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides
1915 CT CT C* X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
1916 CT CT CQ X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
1917 CT CT CR X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
1918 CT CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
1919 CT CT CU X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
1920 CT CT CV X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
1921 OY SY N X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
1922 OY SY C3 X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
1923 OY SY CA X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
1924 OY SY OY X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
1925 OY SY NT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
1926 OY SY CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
1927 CT CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
1928 CZ CZ CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; alkynes
1929 Cl CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; chloromethyl aromatic
1930 Cl CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; chloromethyl aromatic
1931 F CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; fluoromethyl aromatic
1932 H N CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides
1933 F CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; fluoromethyl aromatic
1934 H N CT_2 X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides H-N-CA-X
1935 H N2 CA X 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline-like
1936 H3 NY CA X 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline-like (used for ARGN)
1937 H N2 CQ X 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline-like
1938 H NA CB X 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
1939 H NA CR X 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
1940 H NA CW X 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
1941 HA CR NA X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
1942 HC CT C* X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
1943 HC CT CK X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
1944 HC CT CQ X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
1945 HC CT CR X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
1946 HC CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
1947 HC CT CU X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
1948 HC CT CV X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
1949 HC CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
1950 N SY CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
1951 X C CB X 3 29.28800 0.00000 -29.28800 0.00000 0.00000 0.00000 ;
1952 X C CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
1953 X C* CB X 3 14.01640 0.00000 -14.01640 0.00000 0.00000 0.00000 ;
1954 X C* CW X 3 54.60120 0.00000 -54.60120 0.00000 0.00000 0.00000 ;
1955 X CA S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with S
1956 X CA CA X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
1957 X CA CB X 3 29.28800 0.00000 -29.28800 0.00000 0.00000 0.00000 ;
1958 X CA CN X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
1959 X CA CR X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
1960 X CA CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
1961 X CA CU X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
1962 X CA CW X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
1963 X CA NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
1964 X CA OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with O
1965 X CB N X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
1966 X CB CB X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
1967 X CB CN X 3 25.10400 0.00000 -25.10400 0.00000 0.00000 0.00000 ;
1968 X CB CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
1969 X CB NA X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
1970 X CB NB X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
1971 X CB NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
1972 X CK NA X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
1973 X CK NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
1974 X CK NC X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
1975 X CM CM X 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; alkene
1976 X CN NA X 3 12.76120 0.00000 -12.76120 0.00000 0.00000 0.00000 ;
1977 X CQ N X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
1978 X CQ NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
1979 X CR S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring thiazole
1980 X CR CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
1981 X CR NA X 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ;
1982 X CR NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
1983 X CR NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
1984 X CR OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring oxazole
1985 X CS CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
1986 X CS CW X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
1987 X CU NB X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
1988 X CV CW X 3 44.97800 0.00000 -44.97800 0.00000 0.00000 0.00000 ;
1989 X CV NA X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
1990 X CV NB X 3 20.08320 0.00000 -20.08320 0.00000 0.00000 0.00000 ;
1991 X CW S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring thiazole
1992 X CW CW X 3 44.97800 0.00000 -44.97800 0.00000 0.00000 0.00000 ;
1993 X CW NA X 3 11.71520 0.00000 -11.71520 0.00000 0.00000 0.00000 ;
1994 X CW NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
1995 X CW OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring furan
1996 X CY S X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; small ring
1997 X CY CY X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; small ring
1998 X CZ CZ X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; alkynes
1999 X NA S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with S
2000 X NA NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
2001 X NA OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with O
2002 X NB OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring isoxazole
2003 X NC NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
2004 X OS S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with S
2005 X CX CX X 3 44.97800 0.00000 -44.97800 0.00000 0.00000 0.00000 ;
2006 CT CT CO OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2007 CT CT CO OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2008 HC CM CT OH 3 0.97905 2.93716 0.00000 -3.91622 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2009 HC CM CT OS 3 0.97905 2.93716 0.00000 -3.91622 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2010 CT CM CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2011 CT CM CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2012 CA CA CT OH 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) benzyl alcohols & ethers
2013 CA CA CT OS 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) benzyl alcohols & ethers
2014 CT CT NA CB 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
2015 CT CT NA CW 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
2016 CA CT NA CB 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
2017 CA CT NA CK 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
2018 CA CT NA CR 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
2019 CA CT NA CW 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
2020 CB NA CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
2021 CK NA CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
2022 CR NA CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
2023 CW NA CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
2024 CT CT N* CM 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
2025 CT CT N* C 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
2026 CT CT N* C_2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
2027 CT CT N* C_3 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
2028 CT CT N* CB 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
2029 CM N* CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
2030 C N* CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
2031 C_2 N* CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
2032 C_3 N* CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
2033 CB N* CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
2034 CK N* CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
2035 CA CA CT NT 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) aromatics
2036 CA CA CT N 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) aromatics
2037 CA CA CT NA 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) aromatics
2038 CA OS P O2 3 1.17570 3.52711 0.00000 -4.70281 0.00000 0.00000 ; (From wildcard) MeOPO3 (2-) mll
2039 C3 OS P O2 3 1.17570 3.52711 0.00000 -4.70281 0.00000 0.00000 ; (From wildcard) MeOPO3 (2-) mll
2040 CT OS CT N 3 -5.23000 7.32200 6.27600 -8.36800 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
2041 CT OS CT N* 3 -5.23000 7.32200 6.27600 -8.36800 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
2042 H N2 CA N 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; (From wildcard) aniline-like
2043 H N2 CA NA 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; (From wildcard) aniline-like
2044 C CT CT Cl 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2045 C CT CT CM 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2046 C CT CT CO 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2047 C CT CT C 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2048 C CT CT C_2 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2049 C CT CT CT_3 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2050 C CT CT CZ 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2051 C CT CT C_3 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2052 C CT CT CB 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2053 C CT CT CR 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2054 C CT CT CV 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2055 C CT CT CW 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2056 C CT CT CX 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2057 C CT CT CS 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2058 C CT CT C+ 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2059 C= CM CT OH 3 1.04600 -1.04600 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) allyl alcohols, ethers
2060 C= CM CT OS 3 1.04600 -1.04600 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) allyl alcohols, ethers
2061 CA CT S S 3 2.51876 1.80749 3.49782 -7.82408 0.00000 0.00000 ; (From wildcard) disulfide all-atom
2062 CT_2 CT S S 3 2.51876 1.80749 3.49782 -7.82408 0.00000 0.00000 ; (From wildcard) disulfide all-atom
2063 CW CT S S 3 2.51876 1.80749 3.49782 -7.82408 0.00000 0.00000 ; (From wildcard) disulfide all-atom
2064 Cl CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
2065 CM CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
2066 CO CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
2067 C CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
2068 C_2 CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
2069 CT_3 CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
2070 CZ CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
2071 C_3 CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
2072 CB CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
2073 C* CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
2074 CR CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
2075 CV CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
2076 CW CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
2077 CX CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
2078 CS CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
2079 C+ CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
2080 Cl CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2081 CM CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2082 CA CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2083 CO CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2084 CT_2 CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2085 C CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2086 C_2 CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2087 CT_3 CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2088 CZ CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2089 C_3 CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2090 CB CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2091 C* CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2092 CR CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2093 CV CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2094 CW CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2095 CX CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2096 CS CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2097 C+ CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
2098 Cl CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
2099 CM CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
2100 CA CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
2101 CO CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
2102 CT_2 CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
2103 C CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
2104 C_2 CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
2105 CT_3 CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
2106 CZ CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
2107 C_3 CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
2108 CB CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
2109 C* CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
2110 CR CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
2111 CV CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
2112 CW CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
2113 CX CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
2114 CS CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
2115 C+ CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
2116 CM CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
2117 CT_2 CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
2118 C CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
2119 C CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; H2N-terminus
2120 C_2 CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
2121 CT_3 CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
2122 CZ CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
2123 C_3 CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
2124 C_3 CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; H2N-terminus
2125 CB CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
2126 C* CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
2127 C* CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; H2N-terminus
2128 CR CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
2129 CV CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
2130 CW CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
2131 CX CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
2132 CV CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; H2N-terminus
2133 CW CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; H2N-terminus
2134 CX CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; H2N-terminus
2135 CS CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
2136 C+ CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
2137 Cl CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2138 CM CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2139 CO CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2140 CT_2 CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2141 C CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2142 C_2 CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2143 CT_3 CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2144 CZ CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2145 C_3 CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2146 CB CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2147 C* CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2148 CR CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2149 CV CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2150 CW CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2151 CX CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2152 CS CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2153 C+ CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2154 Cl CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2155 CM CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2156 CO CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2157 CT_2 CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2158 C CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2159 C_2 CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2160 CT_3 CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2161 CZ CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2162 C_3 CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2163 CB CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2164 C* CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2165 CR CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2166 CV CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2167 CW CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2168 CX CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2169 CS CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2170 C+ CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
2171 Cl CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
2172 CM CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
2173 CA CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
2174 CO CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
2175 CT_2 CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
2176 C CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
2177 C_2 CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
2178 CT_3 CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
2179 CZ CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
2180 C_3 CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
2181 CB CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
2182 C* CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
2183 CR CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
2184 CV CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
2185 CW CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
2186 CX CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
2187 CS CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
2188 C+ CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
2189 Cl CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
2190 CM CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
2191 CA CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
2192 CO CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
2193 CT_2 CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
2194 C_2 CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
2195 CT_3 CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
2196 CZ CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
2197 C_3 CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
2198 CB CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
2199 C* CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
2200 CR CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
2201 CV CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
2202 CW CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
2203 CX CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
2204 CS CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
2205 C+ CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
2206 CA CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
2207 C CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
2208 C_2 CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
2209 C_3 CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
2210 C* CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
2211 CV CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
2212 CW CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
2213 CX CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
2214 Cl CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
2215 CM CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
2216 CO CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
2217 CT_2 CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
2218 C CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
2219 C_2 CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
2220 CT_3 CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
2221 CZ CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
2222 C_3 CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
2223 CB CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
2224 C* CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
2225 CR CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
2226 CV CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
2227 CW CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
2228 CX CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
2229 CS CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
2230 C+ CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
2231 C CT NT CT 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2232 C_2 CT NT CT 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2233 C_3 CT NT CT 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2234 C3 CT NT CT 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2235 CM CT OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; (From wildcard) ethers AA
2236 C CT OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; (From wildcard) ethers AA
2237 C_2 CT OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; (From wildcard) ethers AA
2238 C_3 CT OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; (From wildcard) ethers AA
2239 C CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; (From wildcard) Chi-1 peptides AA
2240 C_2 CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; (From wildcard) Chi-1 peptides AA
2241 C_3 CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; (From wildcard) Chi-1 peptides AA
2242 C CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; (From wildcard) Chi-1 peptides AA
2243 C_2 CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; (From wildcard) Chi-1 peptides AA
2244 C_3 CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; (From wildcard) Chi-1 peptides AA
2245 CM N* CT OS 3 -3.13800 -3.13800 6.27600 0.00000 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
2246 C N* CT OS 3 -3.13800 -3.13800 6.27600 0.00000 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
2247 C_2 N* CT OS 3 -3.13800 -3.13800 6.27600 0.00000 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
2248 C_3 N* CT OS 3 -3.13800 -3.13800 6.27600 0.00000 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
2249 CB N* CT OS 3 -3.13800 -3.13800 6.27600 0.00000 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
2250 CB NA CT OS 3 -3.13800 -3.13800 6.27600 0.00000 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
2251 CW NA CT OS 3 -3.13800 -3.13800 6.27600 0.00000 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
2252 Cl CT_2 C N 3 5.00825 -1.69870 -0.37238 -2.93716 0.00000 0.00000 ; (From wildcard) Psi prime peptides AA
2253 CM CM CT OH 3 1.04600 -1.04600 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) allyl alcohols, ethers
2254 CM CM CT OS 3 1.04600 -1.04600 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) allyl alcohols, ethers
2255 CT C= C OH 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
2256 CT C= C O 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
2257 CT C= C O_3 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
2258 CT C= C O_2 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
2259 CT CM C OH 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
2260 CT CM C O 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
2261 CT CM C O_3 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
2262 CT CM C O_2 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
2263 HA CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2264 H4 CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2265 CT CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2266 CT CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2267 CT CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2268 CT CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2269 CA CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2270 CA CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2271 CA CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2272 CA CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2273 C! CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2274 C! CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2275 C! CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2276 C! CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2277 C CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2278 C CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2279 C CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2280 C CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2281 C_2 CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2282 C_2 CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2283 C_2 CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2284 C_2 CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2285 C_3 CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2286 C_3 CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2287 C_3 CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2288 C_3 CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2289 C* CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2290 C* CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2291 C* CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2292 CV CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2293 CV CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2294 CV CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2295 CV CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2296 CW CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2297 CW CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2298 CW CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2299 CW CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2300 CS CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2301 CS CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2302 CS CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2303 CS CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2304 CT CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2305 CA CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2306 C! CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2307 C CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2308 C_2 CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2309 C_3 CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2310 C* CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2311 CV CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2312 CW CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2313 CS CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2314 CT NA CW HA 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2315 CT NA CW H4 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2316 CN NA CW H4 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2317 CR NA CW H4 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2318 CW NA CW HA 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2319 CW NA CW H4 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
2320 CT NA CR NC 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
2321 CT NA CR NA 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
2322 CT NA CR NB 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
2323 CB NA CR NC 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
2324 CB NA CR NA 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
2325 CB NA CR NB 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
2326 CW NA CR NC 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
2327 CW NA CR NA 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
2328 CX NA CR NC 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
2329 CX NA CR NB 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
2330 CT CT NT CA 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2331 CT CT NT C 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2332 CT CT NT C_2 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2333 CT CT NT C_3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2334 CT CT NT C3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2335 CA CT NT CA 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2336 CA CT NT C 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2337 CA CT NT C_2 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2338 CA CT NT C_3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2339 CA CT NT C3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2340 C CT NT CA 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2341 C CT NT C 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2342 C CT NT C_2 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2343 C CT NT C_3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2344 C CT NT C3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2345 C_2 CT NT CA 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2346 C_2 CT NT C 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2347 C_2 CT NT C_2 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2348 C_2 CT NT C_3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2349 C_2 CT NT C3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2350 C_3 CT NT CA 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2351 C_3 CT NT C 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2352 C_3 CT NT C_2 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2353 C_3 CT NT C_3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2354 C_3 CT NT C3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2355 C3 CT NT CA 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2356 C3 CT NT C 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2357 C3 CT NT C_2 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2358 C3 CT NT C_3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2359 C3 CT NT C3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
2360 ; Residue-specific sidechain dihedrals, and sidechain acids. Use explicitly in rtp or top files.
2361 ; Chi-1 N-C-C-O in SER & THR
2362 #define dih_SER_THR_chi1_N_C_C_O 9.89307 -4.71746 3.67774 -8.85335 0.00000 0.00000
2364 ; Chi-1 CO-C-C-O in SER & THR
2365 #define dih_SER_THR_chi1_CO_C_C_O -15.47661 11.82816 3.64845 0.00000 0.00000 0.00000
2367 ; Chi-2 C-C-OH-OH in SER & THR
2368 #define dih_SER_THR_chi2_C_C_OH_HO -4.16308 6.71114 3.63590 -6.18395 0.00000 0.00000
2370 ; Chi-1 N-C-C-S in CYS & CYX
2371 #define dih_CYS_chi1_N_C_C_S 3.40787 -2.80537 -0.35982 -0.24267 0.00000 0.00000
2373 ; Chi-1 CO-C-C-S in CYS & CYX
2374 #define dih_CYS_chi1_CO_C_C_S -16.25902 9.08765 7.17138 0.00000 0.00000 0.00000
2376 ; Chi-1 N-C-C-C in ASN
2377 #define dih_ASN_chi1_N_C_C_C -7.02075 16.44730 2.83256 -12.25912 0.00000 0.00000
2379 ; Chi-1 C-C-C-CO in ASN
2380 #define dih_ASN_chi1_C_C_C_CO -4.52081 -2.18614 6.70695 0.00000 0.00000 0.00000
2382 ; Chi-2 C-C-CO-N in ASN
2383 #define dih_ASN_chi2_C_C_CO_N -9.49768 -6.36386 8.89936 6.96218 0.00000 0.00000
2385 ; Chi-1 N-C-C-C in GLN
2386 #define dih_GLN_chi1_N_C_C_C 1.92464 2.61081 2.20079 -6.73624 0.00000 0.00000
2388 ; Chi-1 C-C-C-CO in GLN
2389 #define dih_GLN_chi1_C_C_C_CO -2.13384 5.63166 -3.49782 0.00000 0.00000 0.00000
2391 ; Chi-3 C-C-CO-N in GLN
2392 #define dih_GLN_chi3_C_C_CO_N 6.64001 -10.55205 -10.96626 14.87830 0.00000 0.00000
2394 ; Chi-1 N-C-C-C in HIS (HID & HIE)
2395 #define dih_HIS_chi1_N_C_C_C 1.21336 3.30536 -2.10036 -2.41835 0.00000 0.00000
2397 ; Chi-1 C-C-C-CO in HIS (HID & HIE)
2398 #define dih_HIS_chi1_C_C_C_CO -3.16938 3.36184 -0.19246 0.00000 0.00000 0.00000
2400 ; Chi-2 C-C-C-N in HIS (HID & HIE)
2401 #define dih_HIS_chi2_C_C_C_N 0.38702 5.52916 -0.05858 -5.85760 0.00000 0.00000
2403 ; Chi-1 N-C-C-C in HIP
2404 #define dih_HIP_chi1_N_C_C_C 2.33258 8.48724 1.46440 -12.28422 0.00000 0.00000
2406 ; Chi-1 C-C-C-CO in HIP
2407 #define dih_HIP_chi1_C_C_C_CO 3.85556 -3.51247 -0.34309 0.00000 0.00000 0.00000
2409 ; Chi-1 N-C-C-C in LEU
2410 #define dih_LEU_chi1_N_C_C_C 2.57316 3.49782 -1.10039 -4.97059 0.00000 0.00000
2412 ; Chi-1 C-C-C-CO in LEU
2413 #define dih_LEU_chi1_C_C_C_CO -0.82216 1.12759 -0.30544 0.00000 0.00000 0.00000
2415 ; Chi-1 N-C-C-C in VAL
2416 #define dih_VAL_chi1_N_C_C_C 4.50199 0.78241 -1.60247 -3.68192 0.00000 0.00000
2418 ; Chi-1 C-C-C-CO in VAL
2419 #define dih_VAL_chi1_C_C_C_CO 0.42259 2.70705 -3.12964 0.00000 0.00000 0.00000
2421 ; Chi-1 N-C-C-C in ILE
2422 #define dih_ILE_chi1_N_C_C_C 10.62108 -2.26146 -3.99154 -4.36810 0.00000 0.00000
2424 ; Chi-1 C-C-C-CO in ILE
2425 #define dih_ILE_chi1_C_C_C_CO 6.75716 -1.41838 -5.33879 0.00000 0.00000 0.00000
2427 ; Chi-1 N-C-C-C in MET
2428 #define dih_MET_chi1_N_C_C_C 3.75096 -3.73841 -0.83261 0.82006 0.00000 0.00000
2430 ; Chi-1 C-C-C-CO in MET
2431 #define dih_MET_chi1_C_C_C_CO -2.38488 -0.80333 3.18821 0.00000 0.00000 0.00000
2433 ; Chi-1 N-C-C-C in TRP
2434 #define dih_TRP_chi1_N_C_C_C -0.15899 3.29699 -2.35141 -0.78659 0.00000 0.00000
2436 ; Chi-1 C-C-C-CO in TRP
2437 #define dih_TRP_chi1_C_C_C_CO -4.82834 2.21334 2.61500 0.00000 0.00000 0.00000
2439 ; Chi-1 N-C-C-C in ASP
2440 #define dih_ASP_chi1_N_C_C_C -6.01868 7.57513 -4.00827 2.45182 0.00000 0.00000
2442 ; Chi-1 C-C-C-CO in ASP
2443 #define dih_ASP_chi1_C_C_C_CO 8.67552 4.30743 -12.98295 0.00000 0.00000 0.00000
2445 ; Chi-1 N-C-C-C in GLU
2446 #define dih_GLU_chi1_N_C_C_C 8.79268 -11.83444 1.07529 1.96648 0.00000 0.00000
2448 ; Chi-1 C-C-C-CO in GLU
2449 #define dih_GLU_chi1_C_C_C_CO -5.77392 3.38485 2.38906 0.00000 0.00000 0.00000
2451 ; Chi-1 N-C-C-C in LYS
2452 #define dih_LYS_chi1_N_C_C_C 1.27612 1.16734 0.89538 -3.33884 0.00000 0.00000
2454 ; Chi-1 C-C-C-CO in LYS
2455 #define dih_LYS_chi1_C_C_C_CO -6.91824 4.67562 2.24262 0.00000 0.00000 0.00000
2457 ; Chi-5 C-C-N-H in LYSH
2458 #define dih_LYS_chi5_C_C_N_H 0.72592 2.17777 0.00000 -2.90370 0.00000 0.00000
2460 ; Chi-1 N-C-C-C in ARG
2461 #define dih_ARG_chi1_N_C_C_C 10.23197 3.52083 -3.97899 -9.77382 0.00000 0.00000
2463 ; Chi-1 C-C-C-CO in ARG
2464 #define dih_ARG_chi1_C_C_C_CO 5.49778 1.41838 -6.91615 0.00000 0.00000 0.00000
2466 ; Sidechain RCOOH acid (GLUH and ASPH), O=C-OH-HO dihedral
2467 #define dih_sidechain_COOH_O_C_O_H 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000
2469 ; Sidechain RCOOH acid (GLUH and ASPH), CT-C-OH-HO dihedral
2470 #define dih_sidechain_COOH_C_C_O_H 26.77760 -6.27600 -20.50160 0.00000 0.00000 0.00000
2474 ; Below are extra dihedrals for some special organic molecules.
2475 ; Since the atom types are identical to other dihedrals you have to specify
2476 ; them explicitly with a define if you happen to simulate this type of molecule.
2478 ; CT-C-OH-HO in 1,2-diacid monoanion
2479 #define dih_diacid_CT_C_OH_HO 27.19600 -6.69440 -20.50160 0.00000 0.00000 0.00000
2481 ; CT-CT-C-O in 1,2-diacid monoanion
2482 #define dih_diacid_CT_CT_C_O -11.92440 -3.55640 7.94960 7.53120 0.00000 0.00000
2484 ; CT-CT-CT-CT in perfluoroalkanes
2485 #define dih_perfluoroalkane_CT_CT_CT_CT 14.91596 -22.56431 -39.41328 11.61479 35.44685 0.00000
2487 ; CT-CT-NT-CT in exocyclic 1,4-diamines
2488 #define dih_exo_diamines_CT_CT_NT_CT 3.98108 1.29913 0.53555 -5.81576 0.00000 0.00000
2490 ; CT-CT-NT-CT in exocyclic amines
2491 #define dih_exo_amines_CT_CT_NT_CT 4.13170 1.14851 0.53555 -5.81576 0.00000 0.00000
2493 ; CT-CT-NT-H in azetidine / 4 membered cyclic amines
2494 #define dih_azetidine_CT_CT_NT_H 16.73600 0.00000 -16.73600 0.00000 0.00000 0.00000
2496 ; CT-CT-NT-H in pyrrolidine / 5 membered cyclic amines
2497 #define dih_pyrrolidine_CT_CT_NT_H -0.45187 2.20496 1.74473 -3.49782 0.00000 0.00000
2499 ; CT-CT-NT-H in cyclic amines
2500 #define dih_cyclic_amines_CT_CT_NT_H 0.84308 0.91002 1.74473 -3.49782 0.00000 0.00000
2502 ; CT-CT-NT-H in cyclic 1,4-diamines
2503 #define dih_cyclic_diamines_CT_CT_NT_H 2.31375 -0.56065 1.74473 -3.49782 0.00000 0.00000
2505 ; HC-C-C-O in dicarbonyls
2506 #define dih_carbonyls_HC_C_C_O 0.83680 0.00000 -0.83680 0.00000 0.00000 0.00000
2508 ; OH-CT-CT-OH in diols
2509 #define dih_diols_OH_CT_CT_OH 19.89074 -19.89074 0.00000 0.00000 0.00000 0.00000
2511 ; OH-CT-CT-OH in triols
2512 #define dih_triols_OH_CT_CT_OH 25.59353 -25.59353 0.00000 0.00000 0.00000 0.00000
2514 ; CT-CT-CT-OH in polyols
2515 #define dih_polyols_CT_CT_CT_OH -3.24679 3.24679 0.00000 0.00000 0.00000 0.00000
2517 ; CT-CT-OH-HO in hexopyranoses
2518 #define dih_hexopyranoses_CT_CT_OH_HO -4.32207 0.84516 12.06247 -8.58556 0.00000 0.00000
2520 ; CT-CT-CT-O? in hexopyranoses
2521 #define dih_hexopyranoses_CT_CT_CT_O -2.79491 2.79491 0.00000 0.00000 0.00000 0.00000
2523 ; C-CT-CT-C in dicarboxylic acid
2524 #define dih_dicarboxylicacid_C_CT_CT_C 0.94140 7.42660 0.00000 -8.36800 0.00000 0.00000
2526 ; O-C-OH-HO in dicarboxylic acid
2527 #define dih_dicarboxylicacid_O_C_OH_HO 23.01200 0.00000 -23.01200 0.00000 0.00000 0.00000
2529 ; CT-C-OH-HO in dicarboxylic acid
2530 #define dih_dicarboxylicacid_CT_C_OH_HO 26.15000 -3.13800 -23.01200 0.00000 0.00000 0.00000
2532 ; HC-C-OH-HO in dicarboxylic acid
2533 #define dih_dicarboxylicacid_HC_C_OH_HO 26.15000 -3.13800 -23.01200 0.00000 0.00000 0.00000
2535 ; C-CT-CT-HC in dicarboxylic acid
2536 #define dih_dicarboxylicacid_C_CT_CT_HC 0.15481 0.46442 0.00000 -0.61924 0.00000 0.00000
2538 ; CT-CT-C-O in dicarboxylic acid
2539 #define dih_dicarboxylicacid_CT_CT_C_O -4.39320 0.00000 2.30120 2.09200 0.00000 0.00000
2541 ; C-CT-C-OH in dicarboxylic acid
2542 #define dih_dicarboxylicacid_CT_CT_C_OH 5.90781 0.00000 -5.90781 0.00000 0.00000 0.00000
2548 ; Improper OPLS dihedrals to keep groups planar.
2549 ; (OPLS doesnt use impropers for chiral atoms).
2550 ; Since these functions are periodic of the form 1-cos(2*x), they are actually
2551 ; implemented as proper dihedrals [1+cos(2*x+180)] for the moment,
2552 ; to keep things compatible.
2553 ; The defines are used in ffoplsaa.rtp or directly in your .top file.
2555 ; O?-C -X -Y improper torsion. C can be C_2 or C_3 too.
2556 #define improper_O_C_X_Y 180.0 43.93200 2
2558 ; X-NO-ON-NO improper torsion.
2559 #define improper_X_NO_ON_NO 180.0 43.93200 2
2561 ; N2-X-N2-N2 improper torsion.
2562 #define improper_N2_X_N2_N2 180.0 43.93200 2
2564 ; Z -N?-X -Y improper torsion
2565 #define improper_Z_N_X_Y 180.0 4.18400 2
2567 ; Z -CM-X -Y improper torsion. CM can be C= too.
2568 #define improper_Z_CM_X_Y 180.0 62.76000 2
2570 ; Z -CA-X -Y improper torsion. CA is any ring carbon (CA,CB,CN,CV,CW,CR,CK,CQ,CS,C*)
2571 #define improper_Z_CA_X_Y 180.0 4.60240 2
2575 ; Added by DvdS for DMSO 17/06/2006
2583 O2 S CT HC 3 1.35352 4.06057 0.00000 -5.41410 0.00000 0.00000 ; sulfide all-atom
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