| blob | 4ea3d158dbe8e565c91b8645cd1fd5a3afaba33b |
1 [ bondtypes ]
2 ; i j func b0 kb
3 CST OST 1 0.116 784884.928
4 SS FE 1 0.232 209200.0
5 C C 1 0.1335 502080.0
6 CA CA 1 0.1375 255224.0
7 CE1 CE1 1 0.134 368192.0
8 CE1 CE2 1 0.1342 418400.0
9 CE1 CT2 1 0.1502 305432.0
10 CE1 CT3 1 0.1504 320494.4
11 CE2 CE2 1 0.133 426768.0
12 CP1 C 1 0.149 209200.0
13 CP1 CC 1 0.149 209200.0
14 CP1 CD 1 0.149 167360.0
15 CP2 CP1 1 0.1527 186188.0
16 CP2 CP2 1 0.1537 186188.0
17 CP3 CP2 1 0.1537 186188.0
18 CPB CE1 1 0.138 376560.0
19 CPB CPA 1 0.14432 250872.64
20 CPB CPB 1 0.13464 285097.76
21 CPH1 CPH1 1 0.136 343088.0
22 CPM CPA 1 0.13716 301248.0
23 CPT CA 1 0.1368 255224.0
24 CPT CPT 1 0.14 301248.0
25 CT1 C 1 0.149 209200.0
26 CT1 CC 1 0.1522 167360.0
27 CT1 CD 1 0.1522 167360.0
28 CT1 CT1 1 0.15 186188.0
29 CT2 C 1 0.149 209200.0
30 CT2 CA 1 0.149 192464.0
31 CT2 CC 1 0.1522 167360.0
32 CT2 CD 1 0.1522 167360.0
33 CT2 CPB 1 0.149 192464.0
34 CT2 CPH1 1 0.15 192154.384
35 CT2 CT1 1 0.1538 186188.0
36 CT2 CT2 1 0.153 186188.0
37 CT3 C 1 0.149 209200.0
38 CT3 CA 1 0.149 192464.0
39 CT3 CC 1 0.1522 167360.0
40 CT3 CD 1 0.1522 167360.0
41 CT3 CPB 1 0.149 192464.0
42 CT3 CPH1 1 0.15 192154.384
43 CT3 CS 1 0.1531 158992.0
44 CT3 CT1 1 0.1538 186188.0
45 CT3 CT2 1 0.1528 186188.0
46 CT3 CT3 1 0.153 186188.0
47 CY CA 1 0.1365 292880.0
48 CY CPT 1 0.144 292880.0
49 CY CT2 1 0.151 192464.0
50 FE CM 1 0.19 215894.4
51 FE CPM 1 0.33814 0.0
52 H CD 1 0.111 276144.0
53 HA CA 1 0.1083 284512.0
54 HA CC 1 0.11 265374.384
55 HA CP2 1 0.1111 258571.2
56 HA CP3 1 0.1111 258571.2
57 HA CPM 1 0.109 307607.68
58 HA CS 1 0.1111 251040.0
59 HA CT1 1 0.1111 258571.2
60 HA CT2 1 0.1111 258571.2
61 HA CT3 1 0.1111 269449.6
62 HA CY 1 0.108 276144.0
63 HE1 CE1 1 0.11 301666.4
64 HE2 CE2 1 0.11 305432.0
65 HB CP1 1 0.108 276144.0
66 HB CT1 1 0.108 276144.0
67 HB CT2 1 0.108 276144.0
68 HB CT3 1 0.108 276144.0
69 HP CA 1 0.108 284512.0
70 HP CY 1 0.108 292880.0
71 HR1 CPH1 1 0.1083 313800.0
72 HR1 CPH2 1 0.109 284512.0
73 HR2 CPH2 1 0.107 278654.4
74 HR3 CPH1 1 0.1083 305432.0
75 HT HT 1 0.15139 0.0
76 N C 1 0.13 217568.0
77 N CP1 1 0.1434 267776.0
78 N CP3 1 0.1455 267776.0
79 NC2 C 1 0.1365 387438.4
80 NC2 CT2 1 0.149 218404.8
81 NC2 CT3 1 0.149 218404.8
82 NC2 HC 1 0.1 380744.0
83 NH1 C 1 0.1345 309616.0
84 NH1 CT1 1 0.143 267776.0
85 NH1 CT2 1 0.143 267776.0
86 NH1 CT3 1 0.143 267776.0
87 NH1 H 1 0.0997 368192.0
88 NH1 HC 1 0.098 338904.0
89 NH2 CC 1 0.136 359824.0
90 NH2 CT2 1 0.1455 200832.0
91 NH2 CT3 1 0.1455 200832.0
92 NH2 H 1 0.1 401664.0
93 NH2 HC 1 0.1 384928.0
94 NH3 CT1 1 0.148 167360.0
95 NH3 CT2 1 0.148 167360.0
96 NH3 CT3 1 0.148 167360.0
97 NH3 HC 1 0.104 337230.4
98 NP CP1 1 0.1485 267776.0
99 NP CP3 1 0.1502 267776.0
100 NP HC 1 0.1006 384928.0
101 NPH CPA 1 0.13757 315640.96
102 NPH FE 1 0.1958 226103.36
103 NR1 CPH1 1 0.138 334720.0
104 NR1 CPH2 1 0.136 334720.0
105 NR1 H 1 0.1 389948.8
106 NR2 CPH1 1 0.138 334720.0
107 NR2 CPH2 1 0.132 334720.0
108 NR2 FE 1 0.22 54392.0
109 NR3 CPH1 1 0.137 317984.0
110 NR3 CPH2 1 0.132 317984.0
111 NR3 H 1 0.1 379070.4
112 NY CA 1 0.137 225936.0
113 NY CPT 1 0.1375 225936.0
114 NY H 1 0.0976 389112.0
115 O C 1 0.123 518816.0
116 O CC 1 0.123 543920.0
117 OB CC 1 0.122 627600.0
118 OB CD 1 0.122 627600.0
119 OC CA 1 0.126 439320.0
120 OC CC 1 0.126 439320.0
121 OC CT2 1 0.133 376560.0
122 OC CT3 1 0.133 376560.0
123 OH1 CA 1 0.1411 279742.24
124 OH1 CD 1 0.14 192464.0
125 OH1 CT1 1 0.142 358150.4
126 OH1 CT2 1 0.142 358150.4
127 OH1 CT3 1 0.142 358150.4
128 OH1 H 1 0.096 456056.0
129 OM CM 1 0.1128 933032.0
130 OM FE 1 0.18 209200.0
131 OM OM 1 0.123 502080.0
132 OS CD 1 0.1334 125520.0
133 OS CT3 1 0.143 284512.0
134 OT HT 1 0.09572 376560.0
135 S CT2 1 0.1818 165686.4
136 S CT3 1 0.1816 200832.0
137 S HS 1 0.1325 230120.0
138 SM CT2 1 0.1816 179075.2
139 SM CT3 1 0.1816 179075.2
140 SM SM 1 0.2029 144766.4
141 SS CS 1 0.1836 171544.0
142 CTL3 CL 1 0.1522 167360.0
143 CTL2 CL 1 0.1522 167360.0
144 CTL1 CL 1 0.1522 167360.0
145 OBL CL 1 0.122 627600.0
146 OCL CL 1 0.126 439320.0
147 OSL CL 1 0.1334 125520.0
148 OHL CL 1 0.14 192464.0
149 HOL OHL 1 0.096 456056.0
150 CTL1 HAL1 1 0.1111 258571.2
151 CTL2 HAL2 1 0.1111 258571.2
152 CTL3 HAL3 1 0.1111 269449.6
153 CTL3 OSL 1 0.143 284512.0
154 CTL2 OSL 1 0.143 284512.0
155 CTL1 OSL 1 0.143 284512.0
156 OSL PL 1 0.16 225936.0
157 O2L PL 1 0.148 485344.0
158 OHL PL 1 0.159 198321.6
159 NH3L HCL 1 0.104 343088.0
160 NH3L CTL2 1 0.151 218404.8
161 NTL CTL2 1 0.151 179912.0
162 NTL CTL5 1 0.151 179912.0
163 CTL5 HL 1 0.108 251040.0
164 CTL2 HL 1 0.108 251040.0
165 CTL1 CTL1 1 0.15 186188.0
166 CTL1 CTL2 1 0.1538 186188.0
167 CTL1 CTL3 1 0.1538 186188.0
168 CTL2 CTL2 1 0.153 186188.0
169 CTL2 CTL3 1 0.1528 186188.0
170 CTL3 CTL3 1 0.153 186188.0
171 OHL CTL1 1 0.142 358150.4
172 OHL CTL2 1 0.142 358150.4
173 OHL CTL3 1 0.142 358150.4
174 SL O2L 1 0.1448 451872.0
175 SL OSL 1 0.1575 209200.0
176 CEL2 CEL2 1 0.133 426768.0
177 HEL2 CEL2 1 0.11 305432.0
178 CEL1 CTL3 1 0.1504 320494.4
179 CEL1 CEL2 1 0.1342 418400.0
180 HEL1 CEL1 1 0.11 301666.4
181 CEL1 CTL2 1 0.1502 305432.0
182 CEL1 CEL1 1 0.134 368192.0
183 ; ### for NH2 terminal
184 NH2 CT1 1 0.1455 200832.0
187 [ constrainttypes ]
188 ; this section is copied from OPLS. In theory we could recalculate
189 ; optimal geometries from charmm values, but since pratical equilibrium
190 ; geometries do not correspond exactly to these values anyway it is not
191 ; worth the effort...
192 #ifdef HEAVY_H
193 ; account for larger inertia with heavy hydrogens
194 ; constraints for the rigid NH3 groups
195 MNH3 CT1 2 0.191406
196 MNH3 CT2 2 0.191406
197 MNH3 CT3 2 0.191406
198 MNH3 MNH3 2 0.165238
199 ; constraints for rigid ch3
200 MCH3 CT1 2 0.206892
201 MCH3 CT2 2 0.206000
202 MCH3 CT3 2 0.206179
203 MCH3 MCH3 2 0.187164
204 MCH3S S 2 0.233335
205 MCH3S MCH3S 2 0.185689
206 #else
207 ; no heavy hydrogens.
208 ; constraints for the rigid NH3 groups
209 MNH3 CT1 2 0.159603
210 MNH3 CT2 2 0.159603
211 MNH3 CT3 2 0.159603
212 MNH3 MNH3 2 0.082619
213 ; constraints for rigid ch3
214 MCH3 CT1 2 0.168122
215 MCH3 CT2 2 0.167162
216 MCH3 CT3 2 0.167354
217 MCH3 MCH3 2 0.093582
218 MCH3S S 2 0.195314
219 MCH3S MCH3S 2 0.092844
220 #endif
221 ; angle-derived constraints for OH and SH groups in proteins
222 ; The constraint A-C is calculated from the angle A-B-C and bonds A-B, B-C.
223 CA H 2 0.193641
224 CD H 2 0.200439
225 CT1 H 2 0.192081
226 CT2 H 2 0.192081
227 CT3 H 2 0.192081
228 CT2 HS 2 0.234108
229 CT3 HS 2 0.233942
231 [ angletypes ]
232 ; i j k func th0 cth ub0 cub
233 OST CST OST 5 180.0000 25104.0 0.0 0.0
234 CS SS FE 5 100.6 418.4 0.0 0.0
235 SS FE NPH 5 90.0 836.8 0.0 0.0
236 CA CA CA 5 120.00 334.72 0.24162 29288.0
237 CE1 CE1 CT2 5 123.50 401.664 0.0 0.0
238 CE1 CE1 CT3 5 123.50 401.664 0.0 0.0
239 CE1 CT2 CT3 5 112.20 267.776 0.0 0.0
240 CE2 CE1 CT2 5 126.00 401.664 0.0 0.0
241 CE2 CE1 CT3 5 125.20 393.296 0.0 0.0
242 CP1 N C 5 117.0000 502.08 0.0 0.0
243 CP2 CP1 C 5 112.3000 435.136 0.0 0.0
244 CP2 CP1 CC 5 112.3000 435.136 0.0 0.0
245 CP2 CP1 CD 5 112.3000 418.4 0.0 0.0
246 CP2 CP2 CP1 5 108.5000 585.76 0.0 0.0
247 CP3 CP2 CP2 5 108.5000 585.76 0.0 0.0
248 CP3 N C 5 117.0000 502.08 0.0 0.0
249 CP3 N CP1 5 114.2000 836.8 0.0 0.0
250 CP3 NP CP1 5 111.0000 836.8 0.0 0.0
251 CPA CPB CE1 5 126.7400 585.76 0.0 0.0
252 CPA CPM CPA 5 125.1200 788.2656 0.0 0.0
253 CPA NPH CPA 5 103.9000 1165.6624 0.0 0.0
254 CPB CE1 CE2 5 121.5000 585.76 0.0 0.0
255 CPB CPB CE1 5 126.7500 585.76 0.0 0.0
256 CPB CPB CPA 5 106.5100 257.7344 0.0 0.0
257 CPH2 NR1 CPH1 5 107.5000 1087.84 0.0 0.0
258 CPH2 NR2 CPH1 5 104.0000 1087.84 0.0 0.0
259 CPH2 NR3 CPH1 5 108.0000 1213.36 0.0 0.0
260 CPM CPA CPB 5 124.0700 515.4688 0.0 0.0
261 CPT CA CA 5 118.0000 502.08 0.0 0.0
262 CPT CPT CA 5 122.0000 502.08 0.0 0.0
263 CPT CY CA 5 107.40 1004.16 0.2261 20920.0
264 CPT NY CA 5 108.0000 920.48 0.0 0.0
265 CT1 CT1 C 5 108.0000 435.136 0.0 0.0
266 CT1 CT1 CC 5 108.0000 435.136 0.0 0.0
267 CT1 CT1 CT1 5 111.00 446.4328 0.2561 6694.4
268 CT1 CT2 CA 5 107.5000 433.4624 0.0 0.0
269 CT1 CT2 CC 5 108.0000 435.136 0.0 0.0
270 CT1 CT2 CD 5 108.0000 435.136 0.0 0.0
271 CT1 CT2 CPH1 5 113.0000 488.2728 0.0 0.0
272 CT1 CT2 CT1 5 113.50 488.2728 0.2561 9338.688
273 CT1 NH1 C 5 120.0000 418.4 0.0 0.0
274 CT2 CA CA 5 122.3000 383.2544 0.0 0.0
275 CT2 CPB CPA 5 126.7400 543.92 0.0 0.0
276 CT2 CPB CPB 5 126.7500 543.92 0.0 0.0
277 CT2 CPH1 CPH1 5 130.0000 383.2544 0.0 0.0
278 CT2 CT1 C 5 108.0000 435.136 0.0 0.0
279 CT2 CT1 CC 5 108.0000 435.136 0.0 0.0
280 CT2 CT1 CD 5 108.0000 435.136 0.0 0.0
281 CT2 CT1 CT1 5 111.00 446.4328 0.2561 6694.4
282 CT2 CT2 C 5 108.0000 435.136 0.0 0.0
283 CT2 CT2 CC 5 108.0000 435.136 0.0 0.0
284 CT2 CT2 CD 5 108.0000 435.136 0.0 0.0
285 CT2 CT2 CPB 5 113.0000 585.76 0.0 0.0
286 CT2 CT2 CT1 5 113.50 488.2728 0.2561 9338.688
287 CT2 CT2 CT2 5 113.60 488.2728 0.2561 9338.688
288 CT2 CT3 CT1 5 113.50 488.2728 0.2561 9338.688
289 CT2 CY CA 5 129.4000 383.2544 0.0 0.0
290 CT2 CY CPT 5 124.0000 383.2544 0.0 0.0
291 CT2 NC2 C 5 120.0000 521.3264 0.0 0.0
292 CT2 NH1 C 5 120.0000 418.4 0.0 0.0
293 CT2 OS CD 5 109.60 334.72 0.22651 25104.0
294 CT3 CA CA 5 122.3000 383.2544 0.0 0.0
295 CT3 CPB CPA 5 126.7400 543.92 0.0 0.0
296 CT3 CPB CPB 5 126.7500 543.92 0.0 0.0
297 CT3 CPH1 CPH1 5 130.0000 383.2544 0.0 0.0
298 CT3 CT1 C 5 108.0000 435.136 0.0 0.0
299 CT3 CT1 CC 5 108.0000 435.136 0.0 0.0
300 CT3 CT1 CT1 5 108.50 446.4328 0.2561 6694.4
301 CT3 CT1 CT2 5 114.00 446.4328 0.2561 6694.4
302 CT3 CT1 CT3 5 114.00 446.4328 0.2561 6694.4
303 CT3 CT2 CA 5 107.5000 433.4624 0.0 0.0
304 CT3 CT2 CPH1 5 113.0000 488.2728 0.0 0.0
305 CT3 CT2 CT1 5 113.50 488.2728 0.2561 9338.688
306 CT3 CT2 CT2 5 115.00 485.344 0.2561 6694.4
307 CT3 CT2 CT3 5 114.00 446.4328 0.2561 6694.4
308 CT3 NC2 C 5 120.0000 521.3264 0.0 0.0
309 CT3 NH1 C 5 120.0000 418.4 0.0 0.0
310 CT3 OS CD 5 109.60 334.72 0.22651 25104.0
311 CT3 S CT2 5 95.0000 284.512 0.0 0.0
312 CY CPT CA 5 130.6000 1338.88 0.0 0.0
313 CY CPT CPT 5 107.4000 920.48 0.0 0.0
314 CY CT2 CT1 5 114.0000 488.2728 0.0 0.0
315 CY CT2 CT3 5 114.0000 488.2728 0.0 0.0
316 FE NPH CPA 5 128.0500 804.5832 0.0 0.0
317 FE NR2 CPH1 5 133.0000 251.04 0.0 0.0
318 FE NR2 CPH2 5 123.0000 251.04 0.0 0.0
319 H NH1 C 5 123.0000 284.512 0.0 0.0
320 H NH1 CT1 5 117.0000 292.88 0.0 0.0
321 H NH1 CT2 5 117.0000 292.88 0.0 0.0
322 H NH1 CT3 5 117.0000 292.88 0.0 0.0
323 H NH2 CC 5 120.0000 418.4 0.0 0.0
324 H NH2 H 5 120.0000 192.464 0.0 0.0
325 H NR1 CPH1 5 125.50 251.04 0.215 16736.0
326 H NR1 CPH2 5 127.00 251.04 0.214 16736.0
327 H NR3 CPH1 5 126.00 209.2 0.213 12552.0
328 H NR3 CPH2 5 126.00 209.2 0.209 12552.0
329 H NY CA 5 126.0000 234.304 0.0 0.0
330 H NY CPT 5 126.0000 234.304 0.0 0.0
331 H OH1 CA 5 108.0000 543.92 0.0 0.0
332 H OH1 CD 5 115.0000 460.24 0.0 0.0
333 H OH1 CT1 5 106.0000 481.16 0.0 0.0
334 H OH1 CT2 5 106.0000 481.16 0.0 0.0
335 H OH1 CT3 5 106.0000 481.16 0.0 0.0
336 HA CA CA 5 120.00 242.672 0.21525 20920.0
337 HA CA CPT 5 122.0000 343.088 0.0 0.0
338 HA CA CY 5 125.00 267.776 0.2173 20920.0
339 HA CP2 CP1 5 110.10 279.74224 0.2179 18853.104
340 HA CP2 CP2 5 110.10 221.752 0.2179 18853.104
341 HA CP2 CP3 5 110.10 221.752 0.2179 18853.104
342 HA CP2 HA 5 109.00 297.064 0.1802 4518.72
343 HA CP3 CP2 5 110.10 221.752 0.2179 18853.104
344 HA CP3 HA 5 109.00 297.064 0.1802 4518.72
345 HA CPM CPA 5 117.4400 106.2736 0.0 0.0
346 HA CPM FE 5 180.0000 0.0 0.0 0.0
347 HA CS CT3 5 110.10 289.5328 0.2179 18853.104
348 HA CS HA 5 108.40 297.064 0.1775 11715.2
349 HA CT1 C 5 109.50 276.144 0.2163 25104.0
350 HA CT1 CD 5 109.50 276.144 0.2163 25104.0
351 HA CT1 CT1 5 110.10 288.696 0.2179 18853.104
352 HA CT1 CT2 5 110.10 288.696 0.2179 18853.104
353 HA CT1 CT3 5 110.10 288.696 0.2179 18853.104
354 HA CT1 HA 5 109.00 297.064 0.1802 4518.72
355 HA CT2 C 5 109.50 276.144 0.2163 25104.0
356 HA CT2 CA 5 107.5000 412.5424 0.0 0.0
357 HA CT2 CC 5 109.50 276.144 0.2163 25104.0
358 HA CT2 CD 5 109.50 276.144 0.2163 25104.0
359 HA CT2 CE1 5 111.50 376.56 0.0 0.0
360 HA CT2 CPB 5 109.5000 418.4 0.0 0.0
361 HA CT2 CPH1 5 109.5000 279.74224 0.0 0.0
362 HA CT2 CT1 5 110.10 279.74224 0.2179 18853.104
363 HA CT2 CT2 5 110.10 221.752 0.2179 18853.104
364 HA CT2 CT3 5 110.10 289.5328 0.2179 18853.104
365 HA CT2 CY 5 109.5000 279.74224 0.0 0.0
366 HA CT2 HA 5 109.00 297.064 0.1802 4518.72
367 HA CT3 C 5 109.50 276.144 0.2163 25104.0
368 HA CT3 CA 5 107.5000 412.5424 0.0 0.0
369 HA CT3 CC 5 109.50 276.144 0.2163 25104.0
370 HA CT3 CD 5 109.50 276.144 0.2163 25104.0
371 HA CT3 CE1 5 111.50 351.456 0.0 0.0
372 HA CT3 CPB 5 109.5000 418.4 0.0 0.0
373 HA CT3 CPH1 5 109.5000 279.74224 0.0 0.0
374 HA CT3 CS 5 110.10 289.5328 0.2179 18853.104
375 HA CT3 CT1 5 110.10 279.74224 0.2179 18853.104
376 HA CT3 CT2 5 110.10 289.5328 0.2179 18853.104
377 HA CT3 CT3 5 110.10 313.8 0.2179 18853.104
378 HA CT3 HA 5 108.40 297.064 0.1802 4518.72
379 HA CY CA 5 126.40 167.36 0.2186 20920.0
380 HA CY CPT 5 126.40 267.776 0.2255 20920.0
381 HE1 CE1 CE1 5 119.50 435.136 0.0 0.0
382 HE1 CE1 CE2 5 118.00 351.456 0.0 0.0
383 HE1 CE1 CT2 5 116.00 334.72 0.0 0.0
384 HE1 CE1 CT3 5 117.00 184.096 0.0 0.0
385 HE1 CE1 CPB 5 120.0000 418.4 0.0 0.0
386 HE2 CE2 CE1 5 120.50 376.56 0.0 0.0
387 HE2 CE2 CE2 5 120.50 464.424 0.0 0.0
388 HE2 CE2 HE2 5 119.00 158.992 0.0 0.0
389 HB CP1 C 5 112.0000 418.4 0.0 0.0
390 HB CP1 CC 5 112.0000 418.4 0.0 0.0
391 HB CP1 CD 5 112.0000 418.4 0.0 0.0
392 HB CP1 CP2 5 118.0000 292.88 0.0 0.0
393 HB CT1 C 5 109.5000 418.4 0.0 0.0
394 HB CT1 CC 5 109.5000 418.4 0.0 0.0
395 HB CT1 CD 5 109.5000 418.4 0.0 0.0
396 HB CT1 CT1 5 111.0000 292.88 0.0 0.0
397 HB CT1 CT2 5 111.0000 292.88 0.0 0.0
398 HB CT1 CT3 5 111.0000 292.88 0.0 0.0
399 HB CT2 C 5 109.5000 418.4 0.0 0.0
400 HB CT2 CC 5 109.5000 418.4 0.0 0.0
401 HB CT2 CD 5 109.5000 418.4 0.0 0.0
402 HB CT2 HB 5 115.0000 301.248 0.0 0.0
403 HB CT3 C 5 109.5000 418.4 0.0 0.0
404 HC NC2 C 5 120.0000 410.032 0.0 0.0
405 HC NC2 CT2 5 120.0000 338.0672 0.0 0.0
406 HC NC2 CT3 5 120.0000 338.0672 0.0 0.0
407 HC NC2 HC 5 120.0000 209.2 0.0 0.0
408 HC NH2 CT2 5 111.0000 418.4 0.0 0.0
409 HC NH2 CT3 5 111.0000 418.4 0.0 0.0
410 HC NH2 HC 5 106.5000 326.352 0.0 0.0
411 HC NH3 CT1 5 109.50 251.04 0.2074 16736.0
412 HC NH3 CT2 5 109.50 251.04 0.2074 16736.0
413 HC NH3 CT3 5 109.50 251.04 0.2074 16736.0
414 HC NH3 HC 5 109.5000 368.192 0.0 0.0
415 HC NP CP1 5 109.50 276.144 0.2056 3347.2
416 HC NP CP3 5 109.50 276.144 0.2056 3347.2
417 HC NP HC 5 107.5000 426.768 0.0 0.0
418 HP CA CA 5 120.00 251.04 0.21525 18409.6
419 HP CA CPT 5 122.00 251.04 0.2146 18409.6
420 HP CA CY 5 125.00 267.776 0.2173 20920.0
421 HP CY CA 5 126.40 267.776 0.2186 20920.0
422 HP CY CPT 5 126.40 267.776 0.2255 20920.0
423 HR1 CPH1 CPH1 5 130.00 184.096 0.2215 12552.0
424 HR3 CPH1 CPH1 5 130.00 209.2 0.22 16736.0
425 HS S CT2 5 95.0000 324.6784 0.0 0.0
426 HS S CT3 5 95.0000 359.824 0.0 0.0
427 HT OT HT 5 104.5200 460.24 0.0 0.0
428 N C CP1 5 112.5000 167.36 0.0 0.0
429 N C CT1 5 112.5000 167.36 0.0 0.0
430 N C CT2 5 112.5000 167.36 0.0 0.0
431 N C CT3 5 112.5000 167.36 0.0 0.0
432 N CP1 C 5 108.2000 418.4 0.0 0.0
433 N CP1 CC 5 108.2000 418.4 0.0 0.0
434 N CP1 CD 5 108.2000 418.4 0.0 0.0
435 N CP1 CP2 5 110.8000 585.76 0.0 0.0
436 N CP1 HB 5 112.0000 401.664 0.0 0.0
437 N CP3 CP2 5 110.5000 585.76 0.0 0.0
438 N CP3 HA 5 108.0000 401.664 0.0 0.0
439 NC2 C NC2 5 120.00 435.136 0.23642 75312.0
440 NC2 CT2 CT2 5 107.5000 566.5136 0.0 0.0
441 NC2 CT2 HA 5 107.5000 430.952 0.0 0.0
442 NC2 CT3 HA 5 107.5000 430.952 0.0 0.0
443 NH1 C CP1 5 116.5000 669.44 0.0 0.0
444 NH1 C CT1 5 116.5000 669.44 0.0 0.0
445 NH1 C CT2 5 116.5000 669.44 0.0 0.0
446 NH1 C CT3 5 116.5000 669.44 0.0 0.0
447 NH1 CT1 C 5 107.0000 418.4 0.0 0.0
448 NH1 CT1 CC 5 107.0000 418.4 0.0 0.0
449 NH1 CT1 CD 5 107.0000 418.4 0.0 0.0
450 NH1 CT1 CT1 5 113.5000 585.76 0.0 0.0
451 NH1 CT1 CT2 5 113.5000 585.76 0.0 0.0
452 NH1 CT1 CT3 5 113.5000 585.76 0.0 0.0
453 NH1 CT1 HB 5 108.0000 401.664 0.0 0.0
454 NH1 CT2 C 5 107.0000 418.4 0.0 0.0
455 NH1 CT2 CC 5 107.0000 418.4 0.0 0.0
456 NH1 CT2 CD 5 107.0000 418.4 0.0 0.0
457 NH1 CT2 CT2 5 113.5000 585.76 0.0 0.0
458 NH1 CT2 HA 5 109.5000 430.952 0.0 0.0
459 NH1 CT2 HB 5 108.0000 401.664 0.0 0.0
460 NH1 CT3 HA 5 109.5000 430.952 0.0 0.0
461 NH2 CC CP1 5 112.5000 669.44 0.0 0.0
462 NH2 CC CT1 5 116.50 418.4 0.245 41840.0
463 NH2 CC CT2 5 116.50 418.4 0.245 41840.0
464 NH2 CC CT3 5 116.50 418.4 0.245 41840.0
465 NH2 CC HA 5 111.00 368.192 0.198 41840.0
466 NH2 CT2 HA 5 109.50 317.984 0.214 41840.0
467 NH2 CT2 HB 5 109.50 317.984 0.214 41840.0
468 NH2 CT2 CD 5 108.0000 435.136 0.0 0.0
469 NH2 CT2 CT2 5 110.0000 566.5136 0.0 0.0
470 NH2 CT3 HA 5 109.50 317.984 0.214 41840.0
471 NH3 CT1 C 5 110.0000 365.6816 0.0 0.0
472 NH3 CT1 CC 5 110.0000 365.6816 0.0 0.0
473 NH3 CT1 CT1 5 110.0000 566.5136 0.0 0.0
474 NH3 CT1 CT2 5 110.0000 566.5136 0.0 0.0
475 NH3 CT1 CT3 5 110.0000 566.5136 0.0 0.0
476 NH3 CT1 HB 5 107.5000 430.952 0.0 0.0
477 NH3 CT2 C 5 110.0000 365.6816 0.0 0.0
478 NH3 CT2 CC 5 110.0000 365.6816 0.0 0.0
479 NH3 CT2 CD 5 110.0000 365.6816 0.0 0.0
480 NH3 CT2 CT2 5 110.0000 566.5136 0.0 0.0
481 NH3 CT2 HA 5 107.50 376.56 0.2101 29288.0
482 NH3 CT2 HB 5 107.5000 430.952 0.0 0.0
483 NH3 CT3 HA 5 107.50 376.56 0.2101 29288.0
484 NP CP1 C 5 106.0000 418.4 0.0 0.0
485 NP CP1 CC 5 106.0000 418.4 0.0 0.0
486 NP CP1 CD 5 106.0000 418.4 0.0 0.0
487 NP CP1 CP2 5 108.5000 585.76 0.0 0.0
488 NP CP1 HB 5 107.5000 430.952 0.0 0.0
489 NP CP3 CP2 5 108.5000 585.76 0.0 0.0
490 NP CP3 HA 5 109.1500 430.952 0.0 0.0
491 NPH CPA CPB 5 111.5400 1020.896 0.0 0.0
492 NPH CPA CPM 5 124.3900 736.384 0.0 0.0
493 NPH FE CM 5 90.0000 418.4 0.0 0.0
494 NPH FE CPM 5 45.0000 0.0 0.0 0.0
495 NPH FE NPH 5 90.0000 120.41552 0.0 0.0
496 NR1 CPH1 CPH1 5 106.0000 1087.84 0.0 0.0
497 NR1 CPH1 CT2 5 124.0000 383.2544 0.0 0.0
498 NR1 CPH1 CT3 5 124.0000 383.2544 0.0 0.0
499 NR1 CPH1 HR3 5 124.00 209.2 0.214 16736.0
500 NR1 CPH2 HR1 5 122.50 209.2 0.214 16736.0
501 NR2 CPH1 CPH1 5 110.0000 1087.84 0.0 0.0
502 NR2 CPH1 CT2 5 120.0000 383.2544 0.0 0.0
503 NR2 CPH1 HR3 5 120.00 209.2 0.214 16736.0
504 NR2 CPH2 HR1 5 125.00 209.2 0.212 16736.0
505 NR2 CPH2 NR1 5 112.5000 1087.84 0.0 0.0
506 NR2 FE CM 5 180.0000 418.4 0.0 0.0
507 NR2 FE NPH 5 90.0000 418.4 0.0 0.0
508 NR3 CPH1 CPH1 5 108.0000 1213.36 0.0 0.0
509 NR3 CPH1 CT2 5 122.0000 383.2544 0.0 0.0
510 NR3 CPH1 HR1 5 122.00 184.096 0.218 12552.0
511 NR3 CPH2 HR2 5 126.00 267.776 0.214 20920.0
512 NR3 CPH2 NR3 5 108.0000 1213.36 0.0 0.0
513 NY CA CY 5 110.00 1004.16 0.224 20920.0
514 NY CA HA 5 125.00 267.776 0.2177 20920.0
515 NY CA HP 5 125.00 267.776 0.2177 20920.0
516 NY CPT CA 5 130.6000 1338.88 0.0 0.0
517 NY CPT CPT 5 107.4000 920.48 0.0 0.0
518 O C CP1 5 118.0000 669.44 0.0 0.0
519 O C CT1 5 121.0000 669.44 0.0 0.0
520 O C CT2 5 121.0000 669.44 0.0 0.0
521 O C CT3 5 121.0000 669.44 0.0 0.0
522 O C H 5 121.7000 418.4 0.0 0.0
523 O C N 5 122.5000 669.44 0.0 0.0
524 O C NH1 5 122.5000 669.44 0.0 0.0
525 O CC CP1 5 118.0000 669.44 0.0 0.0
526 O CC CT1 5 121.00 125.52 0.244 41840.0
527 O CC CT2 5 121.00 125.52 0.244 41840.0
528 O CC CT3 5 121.00 125.52 0.244 41840.0
529 O CC HA 5 122.0000 368.192 0.0 0.0
530 O CC NH2 5 122.50 627.6 0.237 41840.0
531 OB CD CP1 5 125.00 585.76 0.2442 16736.0
532 OB CD CT1 5 125.00 585.76 0.2442 16736.0
533 OB CD CT2 5 125.00 585.76 0.2442 16736.0
534 OB CD CT3 5 125.00 585.76 0.2442 16736.0
535 OC CA CA 5 120.0000 334.72 0.0 0.0
536 OC CC CP1 5 118.00 334.72 0.2388 41840.0
537 OC CC CT1 5 118.00 334.72 0.2388 41840.0
538 OC CC CT2 5 118.00 334.72 0.2388 41840.0
539 OC CC CT3 5 118.00 334.72 0.2388 41840.0
540 OC CC OC 5 124.00 836.8 0.2225 58576.0
541 OC CT2 CT3 5 122.0000 543.92 0.0 0.0
542 OC CT2 HA 5 118.3000 543.92 0.0 0.0
543 OC CT3 HA 5 118.3000 543.92 0.0 0.0
544 OH1 CA CA 5 120.0000 378.2336 0.0 0.0
545 OH1 CD CT2 5 110.5000 460.24 0.0 0.0
546 OH1 CD CT3 5 110.5000 460.24 0.0 0.0
547 OH1 CD OB 5 123.00 418.4 0.2262 175728.0
548 OH1 CT1 CT1 5 110.1000 633.4576 0.0 0.0
549 OH1 CT1 CT3 5 110.1000 633.4576 0.0 0.0
550 OH1 CT1 HA 5 108.8900 384.0912 0.0 0.0
551 OH1 CT2 CT1 5 110.1000 633.4576 0.0 0.0
552 OH1 CT2 CT2 5 110.1000 633.4576 0.0 0.0
553 OH1 CT2 CT3 5 110.1000 633.4576 0.0 0.0
554 OH1 CT2 HA 5 108.8900 384.0912 0.0 0.0
555 OH1 CT3 HA 5 108.8900 384.0912 0.0 0.0
556 OM CM FE 5 180.0000 292.88 0.0 0.0
557 OM FE NPH 5 90.0000 41.84 0.0 0.0
558 ; ### For Heme : the O2 group is NOT at 180.00
559 ;OM OM FE 5 180.0000 0.0 0.0 0.0
560 ; The force constant is quite arbitrary.
561 OM OM FE 5 122.0000 418.4 0.0 0.0
562 ; ###
563 OS CD CP1 5 109.00 460.24 0.2326 16736.0
564 OS CD CT1 5 109.00 460.24 0.2326 16736.0
565 OS CD CT2 5 109.00 460.24 0.2326 16736.0
566 OS CD CT3 5 109.00 460.24 0.2326 16736.0
567 OS CD OB 5 125.90 753.12 0.22576 133888.0
568 OS CT2 HA 5 109.5000 502.08 0.0 0.0
569 OS CT3 HA 5 109.5000 502.08 0.0 0.0
570 S CT2 CT1 5 112.5000 485.344 0.0 0.0
571 S CT2 CT2 5 114.5000 485.344 0.0 0.0
572 S CT2 CT3 5 114.5000 485.344 0.0 0.0
573 S CT2 HA 5 111.3000 385.7648 0.0 0.0
574 S CT3 HA 5 111.3000 385.7648 0.0 0.0
575 SM CT2 CT1 5 112.5000 485.344 0.0 0.0
576 SM CT2 HA 5 111.0000 317.984 0.0 0.0
577 SM CT3 HA 5 111.0000 317.984 0.0 0.0
578 SM SM CT2 5 103.3000 606.68 0.0 0.0
579 SM SM CT3 5 103.3000 606.68 0.0 0.0
580 SS CS CT3 5 118.0000 460.24 0.0 0.0
581 SS CS HA 5 112.3000 334.72 0.0 0.0
582 OBL CL CTL3 5 125.0 585.76 0.2442 16736.0
583 OBL CL CTL2 5 125.0 585.76 0.2442 16736.0
584 OBL CL CTL1 5 125.0 585.76 0.2442 16736.0
585 OSL CL OBL 5 125.9 753.12 0.22576 133888.0
586 CL OSL CTL1 5 109.6 334.72 0.22651 25104.0
587 CL OSL CTL2 5 109.6 334.72 0.22651 25104.0
588 CL OSL CTL3 5 109.6 334.72 0.22651 25104.0
589 HAL2 CTL2 CL 5 109.50 276.144 0.2163 25104.0
590 HAL3 CTL3 CL 5 109.50 276.144 0.2163 25104.0
591 CTL2 CTL2 CL 5 108.00 435.136 0.0 0.0
592 CTL3 CTL2 CL 5 108.00 435.136 0.0 0.0
593 OSL CL CTL3 5 109.0 460.24 0.2326 16736.0
594 OSL CL CTL2 5 109.0 460.24 0.2326 16736.0
595 OHL CL OBL 5 123.0 418.4 0.2262 175728.0
596 OCL CL CTL2 5 118.0 334.72 0.2388 41840.0
597 OCL CL CTL3 5 118.0 334.72 0.2388 41840.0
598 OCL CL OCL 5 124.0 836.8 0.2225 58576.0
599 OHL CL CTL3 5 110.50 460.24 0.0 0.0
600 OHL CL CTL2 5 110.50 460.24 0.0 0.0
601 HOL OHL CL 5 115.0 460.24 0.0 0.0
602 OSL CTL1 CTL2 5 110.10 633.4576 0.0 0.0
603 OSL CTL1 CTL3 5 110.10 633.4576 0.0 0.0
604 OSL CTL2 CTL1 5 110.10 633.4576 0.0 0.0
605 OSL CTL2 CTL2 5 110.10 633.4576 0.0 0.0
606 OSL CTL2 CTL3 5 110.10 633.4576 0.0 0.0
607 HAL2 CTL2 HAL2 5 109.00 297.064 0.1802 4518.72
608 HAL3 CTL3 HAL3 5 108.40 297.064 0.1802 4518.72
609 HAL1 CTL1 OSL 5 109.5 502.08 0.0 0.0
610 HAL2 CTL2 OSL 5 109.5 502.08 0.0 0.0
611 HAL3 CTL3 OSL 5 109.5 502.08 0.0 0.0
612 CTL2 OSL PL 5 120.0 167.36 0.233 29288.0
613 CTL3 OSL PL 5 120.0 167.36 0.233 29288.0
614 HOL OHL PL 5 115.0 251.04 0.23 33472.0
615 OSL PL OSL 5 104.3 669.44 0.0 0.0
616 OSL PL O2L 5 111.6 827.5952 0.0 0.0
617 OSL PL OHL 5 108.0 402.5008 0.0 0.0
618 O2L PL O2L 5 120.0 1004.16 0.0 0.0
619 O2L PL OHL 5 108.23 827.5952 0.0 0.0
620 NTL CTL2 HL 5 109.5 334.72 0.213 22593.6
621 NTL CTL5 HL 5 109.5 334.72 0.213 22593.6
622 HL CTL2 HL 5 109.50 200.832 0.1767 23430.4
623 HL CTL5 HL 5 109.50 200.832 0.1767 23430.4
624 CTL2 NTL CTL2 5 109.5 502.08 0.2466 21756.8
625 CTL5 NTL CTL2 5 109.5 502.08 0.2466 21756.8
626 CTL5 NTL CTL5 5 109.5 502.08 0.2466 21756.8
627 HL CTL2 CTL2 5 110.10 279.74224 0.2179 18853.104
628 HL CTL2 CTL3 5 110.10 279.74224 0.2179 18853.104
629 HAL1 CTL1 CTL1 5 110.10 288.696 0.2179 18853.104
630 HAL1 CTL1 CTL2 5 110.10 288.696 0.2179 18853.104
631 HAL1 CTL1 CTL3 5 110.10 288.696 0.2179 18853.104
632 HAL2 CTL2 CTL1 5 110.10 221.752 0.2179 18853.104
633 HAL2 CTL2 CTL2 5 110.10 221.752 0.2179 18853.104
634 HAL2 CTL2 CTL3 5 110.10 289.5328 0.2179 18853.104
635 HAL3 CTL3 CTL1 5 110.10 279.74224 0.2179 18853.104
636 HAL3 CTL3 CTL2 5 110.10 289.5328 0.2179 18853.104
637 HAL3 CTL3 CTL3 5 110.10 313.8 0.2179 18853.104
638 NTL CTL2 CTL2 5 115.00 566.5136 0.0 0.0
639 NTL CTL2 CTL3 5 115.00 566.5136 0.0 0.0
640 HCL NH3L CTL2 5 109.50 276.144 0.2056 3347.2
641 HCL NH3L HCL 5 109.50 343.088 0.0 0.0
642 NH3L CTL2 CTL2 5 110.00 566.5136 0.0 0.0
643 NH3L CTL2 HAL2 5 107.50 376.56 0.20836 29288.0
644 CTL1 CTL1 CTL1 5 111.00 446.4328 0.2561 6694.4
645 CTL1 CTL1 CTL2 5 113.50 488.2728 0.2561 9338.688
646 CTL1 CTL1 CTL3 5 108.50 446.4328 0.2561 6694.4
647 CTL1 CTL2 CTL1 5 113.50 488.2728 0.2561 9338.688
648 CTL1 CTL2 CTL2 5 113.50 488.2728 0.2561 9338.688
649 CTL1 CTL2 CTL3 5 113.50 488.2728 0.2561 9338.688
650 CTL2 CTL1 CTL2 5 113.50 488.2728 0.2561 9338.688
651 CTL2 CTL1 CTL3 5 113.50 488.2728 0.2561 9338.688
652 CTL2 CTL2 CTL2 5 113.60 488.2728 0.2561 9338.688
653 CTL2 CTL2 CTL3 5 115.00 485.344 0.2561 6694.4
654 HOL OHL CTL1 5 106.00 481.16 0.0 0.0
655 HOL OHL CTL2 5 106.00 481.16 0.0 0.0
656 HOL OHL CTL3 5 106.00 481.16 0.0 0.0
657 OHL CTL1 CTL2 5 110.10 633.4576 0.0 0.0
658 OHL CTL2 CTL1 5 110.10 633.4576 0.0 0.0
659 OHL CTL2 CTL2 5 110.10 633.4576 0.0 0.0
660 OHL CTL2 CTL3 5 110.10 633.4576 0.0 0.0
661 OHL CTL1 HAL1 5 108.89 384.0912 0.0 0.0
662 OHL CTL2 HAL2 5 108.89 384.0912 0.0 0.0
663 OHL CTL3 HAL3 5 108.89 384.0912 0.0 0.0
664 O2L SL O2L 5 109.47 1087.84 0.245 29288.0
665 O2L SL OSL 5 98.0 711.28 0.0 0.0
666 CTL2 OSL SL 5 109.0 125.52 0.19 22593.6
667 CTL3 OSL SL 5 109.0 125.52 0.19 22593.6
668 CEL1 CEL1 CTL2 5 123.50 401.664 0.0 0.0
669 CEL1 CEL1 CTL3 5 123.50 401.664 0.0 0.0
670 CEL2 CEL1 CTL2 5 126.00 401.664 0.0 0.0
671 CEL2 CEL1 CTL3 5 125.20 393.296 0.0 0.0
672 HEL1 CEL1 CEL1 5 119.50 435.136 0.0 0.0
673 HEL1 CEL1 CEL2 5 118.00 351.456 0.0 0.0
674 HEL1 CEL1 CTL2 5 116.00 334.72 0.0 0.0
675 HEL1 CEL1 CTL3 5 117.00 184.096 0.0 0.0
676 HEL2 CEL2 CEL1 5 120.50 376.56 0.0 0.0
677 HEL2 CEL2 CEL2 5 120.50 464.424 0.0 0.0
678 HEL2 CEL2 HEL2 5 119.00 158.992 0.0 0.0
679 CEL1 CTL2 CTL2 5 112.20 267.776 0.0 0.0
680 CEL1 CTL2 CTL3 5 112.20 267.776 0.0 0.0
681 HAL2 CTL2 CEL1 5 111.50 376.56 0.0 0.0
682 HAL3 CTL3 CEL1 5 111.50 351.456 0.0 0.0
683 CEL1 CTL2 CEL1 5 114.0 251.04 0.0 0.0
684 ; ### for NH2 terminal
685 H NH2 CT1 5 111.0000 418.4 0.0 0.0
686 NH2 CT1 C 5 107.0000 418.4 0.0 0.0
687 NH2 CT1 CT1 5 110.0000 566.5136 0.0 0.0
688 NH2 CT1 CT2 5 110.0000 566.5136 0.0 0.0
689 NH2 CT1 CT3 5 110.0000 566.5136 0.0 0.0
690 NH2 CT1 HB 5 109.50 317.984 0.214 41840.0
691 OH1 CD CT1 5 110.5000 460.24 0.0 0.0
692 ; ### for GLY-NH2 terminal
693 H NH2 CT2 5 111.0000 418.4 0.0 0.0 ; from HC-NH2-CT2
694 NH2 CT2 C 5 107.0000 418.4 0.0 0.0 ; from NH2-CT1-C
695 ; ###
696 ; ### for COOH terminal
697 OH1 CD CP1 5 110.5000 460.24 0.0 0.0
698 CT3 CT1 CD 5 108.0000 435.136 0.0 0.0
699 CT1 CT1 CD 5 108.0000 435.136 0.0 0.0
700 ; ### For Heme with His and O2 ligands:
701 OM FE NR2 5 180.0000 0.0 0.0 0.0
702 ; ###
705 [ dihedraltypes ]
706 ; i j k l func phi0 cp mult
707 C CT1 NH1 C 9 180.00 0.8368 1
708 C CT2 NH1 C 9 180.00 0.8368 1
709 C N CP1 C 9 0.00 3.3472 3
710 CA CA CA CA 9 180.00 12.9704 2
711 CA CPT CPT CA 9 180.00 12.9704 2
712 CA CT2 CT1 C 9 0.00 0.16736 3
713 CA CY CPT CA 9 180.00 12.552 2
714 CA NY CPT CA 9 180.00 12.552 2
715 CC CP1 N C 9 0.00 3.3472 3
716 CC CT1 CT2 CA 9 0.00 0.16736 3
717 CC CT1 NH1 C 9 180.00 0.8368 1
718 CC CT2 NH1 C 9 180.00 0.8368 1
719 CD CP1 N C 9 180.00 0.0 1
720 CD CT1 NH1 C 9 180.00 0.8368 1
721 CD CT2 NH1 C 9 180.00 0.8368 1
722 CE1 CE1 CT3 HA 9 0.00 0.12552 3
723 CE2 CE1 CT2 CT3 9 180.00 2.092 1
724 CE2 CE1 CT2 CT3 9 180.00 5.4392 3
725 CE2 CE1 CT2 HA 9 0.00 0.50208 3
726 CE2 CE1 CT3 HA 9 180.00 0.2092 3
727 CP1 C N CP1 9 180.00 11.506 2
728 CP1 C N CP1 9 0.00 1.2552 4
729 CP2 CP1 N C 9 0.00 3.3472 3
730 CP2 CP3 N C 9 180.00 0.0 3
731 CP2 CP3 N CP1 9 0.00 0.4184 3
732 CP2 CP3 NP CP1 9 0.00 0.33472 3
733 CP3 N C CP1 9 180.00 11.506 2
734 CP3 N C CP1 9 0.00 1.2552 4
735 CP3 N CP1 C 9 0.00 0.4184 3
736 CP3 N CP1 CC 9 0.00 0.4184 3
737 CP3 N CP1 CP2 9 0.00 0.4184 3
738 CP3 NP CP1 C 9 0.00 0.33472 3
739 CP3 NP CP1 CC 9 0.00 0.33472 3
740 CP3 NP CP1 CD 9 0.00 0.33472 3
741 CP3 NP CP1 CP2 9 0.00 0.33472 3
742 CPH2 NR1 CPH1 CPH1 9 180.00 58.576 2
743 CPH2 NR2 CPH1 CPH1 9 180.00 58.576 2
744 CPH2 NR3 CPH1 CPH1 9 180.00 50.208 2
745 CPT CA CA CA 9 180.00 12.9704 2
746 CPT CPT CA CA 9 180.00 12.9704 2
747 CPT CPT CY CA 9 180.00 16.736 2
748 CPT CPT NY CA 9 180.00 20.92 2
749 CT1 C N CP1 9 180.00 11.506 2
750 CT1 C N CP1 9 0.00 1.2552 4
751 CT1 C N CP3 9 180.00 11.506 2
752 CT1 C N CP3 9 0.00 1.2552 4
753 CT1 C NH1 CT1 9 0.00 6.6944 1
754 CT1 C NH1 CT1 9 180.00 10.46 2
755 CT1 CT1 NH1 C 9 0.00 7.5312 1
756 CT1 CT2 CA CA 9 180.00 0.96232 2
757 CT1 CT2 CPH1 CPH1 9 0.00 0.8368 1
758 CT1 CT2 CPH1 CPH1 9 0.00 1.12968 2
759 CT1 CT2 CPH1 CPH1 9 0.00 0.0 3
760 CT1 CT2 CY CA 9 180.00 0.96232 2
761 CT1 CT2 CY CPT 9 180.00 0.96232 2
762 CT1 NH1 C CP1 9 0.00 6.6944 1
763 CT1 NH1 C CP1 9 180.00 10.46 2
764 CT2 C N CP1 9 180.00 11.506 2
765 CT2 C N CP1 9 0.00 1.2552 4
766 CT2 C N CP3 9 180.00 11.506 2
767 CT2 C N CP3 9 0.00 1.2552 4
768 CT2 C NH1 CT1 9 0.00 6.6944 1
769 CT2 C NH1 CT1 9 180.00 10.46 2
770 CT2 C NH1 CT2 9 0.00 6.6944 1
771 CT2 C NH1 CT2 9 180.00 10.46 2
772 CT2 C NH1 CT3 9 0.00 6.6944 1
773 CT2 C NH1 CT3 9 180.00 10.46 2
774 CT2 CA CA CA 9 180.00 12.9704 2
775 CT2 CPH1 NR1 CPH2 9 180.00 12.552 2
776 CT2 CPH1 NR2 CPH2 9 180.00 12.552 2
777 CT2 CPH1 NR3 CPH2 9 180.00 10.46 2
778 CT2 CT1 NH1 C 9 0.00 7.5312 1
779 CT2 CT2 CPH1 CPH1 9 0.00 1.6736 1
780 CT2 CT2 CT2 CT2 9 0.00 0.6276 1
781 CT2 CT2 NH1 C 9 0.00 7.5312 1
782 CT2 CY CPT CA 9 180.00 12.552 2
783 CT2 CY CPT CPT 9 180.00 12.552 2
784 CT2 NH1 C CP1 9 0.00 6.6944 1
785 CT2 NH1 C CP1 9 180.00 10.46 2
786 CT2 NH1 C CT1 9 0.00 6.6944 1
787 CT2 NH1 C CT1 9 180.00 10.46 2
788 CT2 SM SM CT2 9 0.00 4.184 1
789 CT2 SM SM CT2 9 0.00 17.1544 2
790 CT2 SM SM CT2 9 0.00 3.7656 3
791 CT3 C N CP1 9 180.00 11.506 2
792 CT3 C N CP1 9 0.00 1.2552 4
793 CT3 C N CP3 9 180.00 11.506 2
794 CT3 C N CP3 9 0.00 1.2552 4
795 CT3 C NH1 CT1 9 0.00 6.6944 1
796 CT3 C NH1 CT1 9 180.00 10.46 2
797 CT3 C NH1 CT2 9 0.00 6.6944 1
798 CT3 C NH1 CT2 9 180.00 10.46 2
799 CT3 C NH1 CT3 9 0.00 6.6944 1
800 CT3 C NH1 CT3 9 180.00 10.46 2
801 CT3 CA CA CA 9 180.00 12.9704 2
802 CT3 CE1 CE2 HE2 9 180.00 21.7568 2
803 CT3 CPH1 NR1 CPH2 9 180.00 12.552 2
804 CT3 CT1 NH1 C 9 0.00 7.5312 1
805 CT3 CT2 CA CA 9 180.00 0.96232 2
806 CT3 CT2 CPH1 CPH1 9 0.00 0.8368 1
807 CT3 CT2 CPH1 CPH1 9 0.00 1.12968 2
808 CT3 CT2 CPH1 CPH1 9 0.00 0.0 3
809 CT3 CT2 CT2 CT2 9 0.00 0.6276 1
810 CT3 CT2 CT2 CT3 9 0.00 0.6276 1
811 CT3 CT2 CY CA 9 180.00 0.96232 2
812 CT3 CT2 CY CPT 9 180.00 0.96232 2
813 CT3 CT2 S CT3 9 180.00 1.00416 1
814 CT3 CT2 S CT3 9 0.00 1.54808 3
815 CT3 NH1 C CP1 9 0.00 6.6944 1
816 CT3 NH1 C CP1 9 180.00 10.46 2
817 CT3 NH1 C CT1 9 0.00 6.6944 1
818 CT3 NH1 C CT1 9 180.00 10.46 2
819 CT3 S CT2 CT2 9 180.00 1.00416 1
820 CT3 S CT2 CT2 9 0.00 1.54808 3
821 CT3 SM SM CT3 9 0.00 4.184 1
822 CT3 SM SM CT3 9 0.00 17.1544 2
823 CT3 SM SM CT3 9 0.00 3.7656 3
824 CY CA NY CPT 9 180.00 20.92 2
825 CY CPT CA CA 9 180.00 12.552 2
826 CY CPT CPT CA 9 180.00 41.84 2
827 H NH1 C CP1 9 180.00 10.46 2
828 H NH1 C CT1 9 180.00 10.46 2
829 H NH1 C CT2 9 180.00 10.46 2
830 H NH1 C CT3 9 180.00 10.46 2
831 H NH1 CT1 C 9 0.00 0.0 1
832 H NH1 CT1 CC 9 0.00 0.0 1
833 H NH1 CT1 CD 9 0.00 0.0 1
834 H NH1 CT1 CT1 9 0.00 0.0 1
835 H NH1 CT1 CT2 9 0.00 0.0 1
836 H NH1 CT1 CT3 9 0.00 0.0 1
837 H NH1 CT2 C 9 0.00 0.0 1
838 H NH1 CT2 CC 9 0.00 0.0 1
839 H NH1 CT2 CD 9 0.00 0.0 1
840 H NH1 CT2 CT2 9 0.00 0.0 1
841 H NH1 CT2 CT3 9 0.00 0.0 1
842 H NH2 CC CT1 9 180.00 5.8576 2
843 H NH2 CC CT2 9 180.00 5.8576 2
844 H NH2 CC CT3 9 180.00 5.8576 2
845 H NH2 CC CP1 9 180.00 10.46 2
846 H NR1 CPH1 CPH1 9 180.00 4.184 2
847 H NR1 CPH1 CT2 9 180.00 4.184 2
848 H NR1 CPH1 CT3 9 180.00 4.184 2
849 H NR3 CPH1 CPH1 9 180.00 5.8576 2
850 H NR3 CPH1 CT2 9 180.00 12.552 2
851 H NR3 CPH1 CT3 9 180.00 12.552 2
852 H NY CA CY 9 180.00 3.3472 2
853 H NY CPT CA 9 180.00 3.3472 2
854 H NY CPT CPT 9 180.00 3.3472 2
855 H OH1 CA CA 9 180.00 4.14216 2
856 H OH1 CT1 CT1 9 0.00 5.56472 1
857 H OH1 CT1 CT1 9 0.00 0.75312 2
858 H OH1 CT1 CT1 9 0.00 1.33888 3
859 H OH1 CT1 CT3 9 0.00 5.56472 1
860 H OH1 CT1 CT3 9 0.00 0.75312 2
861 H OH1 CT1 CT3 9 0.00 1.33888 3
862 H OH1 CT2 CT1 9 0.00 5.4392 1
863 H OH1 CT2 CT1 9 0.00 1.2552 2
864 H OH1 CT2 CT1 9 0.00 1.75728 3
865 H OH1 CT2 CT2 9 0.00 5.4392 1
866 H OH1 CT2 CT2 9 0.00 1.2552 2
867 H OH1 CT2 CT2 9 0.00 1.75728 3
868 H OH1 CT2 CT3 9 0.00 5.4392 1
869 H OH1 CT2 CT3 9 0.00 1.2552 2
870 H OH1 CT2 CT3 9 0.00 1.75728 3
871 HA CA CA CA 9 180.00 14.644 2
872 HA CA CA CPT 9 180.00 14.644 2
873 HA CA CA HA 9 180.00 10.46 2
874 HA CA CPT CPT 9 180.00 12.552 2
875 HA CA CPT CY 9 180.00 16.736 2
876 HA CA CY CPT 9 180.00 5.0208 2
877 HA CA CY CT2 9 180.00 5.0208 2
878 HA CA NY CPT 9 180.00 12.552 2
879 HA CA NY H 9 180.00 4.184 2
880 HA CC NH2 H 9 180.00 5.8576 2
881 HA CP3 N C 9 180.00 0.0 3
882 HA CP3 N CP1 9 0.00 0.4184 3
883 HA CP3 NP CP1 9 0.00 0.33472 3
884 HA CT1 CT2 CA 9 0.00 0.16736 3
885 HA CT2 CPH1 CPH1 9 0.00 0.0 3
886 HA CT2 CY CA 9 180.00 1.046 2
887 HA CT2 CY CPT 9 180.00 1.046 2
888 HA CT2 NH1 C 9 0.00 0.0 3
889 HA CT2 NH1 H 9 0.00 0.0 3
890 HA CT2 S CT3 9 0.00 1.17152 3
891 HA CT3 CPH1 CPH1 9 0.00 0.0 3
892 HA CT3 CS HA 9 0.00 0.66944 3
893 HA CT3 CT2 CA 9 0.00 0.16736 3
894 HA CT3 NH1 C 9 0.00 0.0 3
895 HA CT3 NH1 H 9 0.00 0.0 3
896 HA CT3 S CT2 9 0.00 1.17152 3
897 HA CY CA CPT 9 180.00 5.0208 2
898 HA CY CA HA 9 180.00 5.0208 2
899 HA CY CPT CA 9 180.00 12.552 2
900 HA CY CPT CPT 9 180.00 12.552 2
901 HE1 CE1 CE1 HE1 9 180.00 4.184 2
902 CT3 CE1 CE1 HE1 9 180.00 4.184 2
903 HE1 CE1 CE2 HE2 9 180.00 21.7568 2
904 HE1 CE1 CT2 HA 9 0.00 0.0 3
905 HE1 CE1 CT2 CT3 9 0.00 0.50208 3
906 HE1 CE1 CT3 HA 9 0.00 0.0 3
907 HE2 CE2 CE1 CT2 9 180.00 21.7568 2
908 HE2 CE2 CE1 CPB 9 180.00 21.7568 2
909 HB CP1 N C 9 0.00 3.3472 3
910 HB CP1 N CP3 9 0.00 0.4184 3
911 HB CP1 NP CP3 9 0.00 0.33472 3
912 HB CT1 NH1 C 9 0.00 0.0 1
913 HB CT1 NH1 H 9 0.00 0.0 1
914 HB CT2 NH1 C 9 0.00 0.0 1
915 HB CT2 NH1 H 9 0.00 0.0 1
916 HB CT3 NH1 C 9 0.00 0.0 1
917 HB CT3 NH1 H 9 0.00 0.0 1
918 HC NH2 CT2 CT2 9 0.00 0.46024 3
919 HC NH2 CT2 HA 9 0.00 0.46024 3
920 HC NH2 CT2 HB 9 0.00 0.46024 3
921 HC NH2 CT2 CD 9 0.00 0.46024 3
922 HC NP CP1 C 9 0.00 0.33472 3
923 HC NP CP1 CC 9 0.00 0.33472 3
924 HC NP CP1 CD 9 0.00 0.33472 3
925 HC NP CP1 CP2 9 0.00 0.33472 3
926 HC NP CP1 HB 9 0.00 0.33472 3
927 HC NP CP3 CP2 9 0.00 0.33472 3
928 HC NP CP3 HA 9 0.00 0.33472 3
929 HP CA CA CA 9 180.00 17.5728 2
930 HP CA CA CPT 9 180.00 12.552 2
931 HP CA CA CT2 9 180.00 17.5728 2
932 HP CA CA CT3 9 180.00 17.5728 2
933 HP CA CA HP 9 180.00 10.0416 2
934 HP CA CPT CPT 9 180.00 12.552 2
935 HP CA CPT CY 9 180.00 12.552 2
936 HP CA CY CPT 9 180.00 8.368 2
937 HP CA CY CT2 9 180.00 5.0208 2
938 HP CA NY CPT 9 180.00 8.368 2
939 HP CA NY H 9 180.00 1.6736 2
940 HP CY CA HP 9 180.00 4.184 2
941 HP CY CPT CA 9 180.00 11.7152 2
942 HP CY CPT CPT 9 180.00 11.7152 2
943 HR1 CPH1 CPH1 CT2 9 180.00 4.184 2
944 HR1 CPH1 CPH1 CT3 9 180.00 4.184 2
945 HR1 CPH1 CPH1 HR1 9 180.00 4.184 2
946 HR1 CPH1 NR3 CPH2 9 180.00 10.46 2
947 HR1 CPH1 NR3 H 9 180.00 12.552 2
948 HR1 CPH2 NR1 CPH1 9 180.00 12.552 2
949 HR1 CPH2 NR1 H 9 180.00 4.184 2
950 HR1 CPH2 NR2 CPH1 9 180.00 12.552 2
951 HR2 CPH2 NR3 CPH1 9 180.00 12.552 2
952 HR2 CPH2 NR3 H 9 180.00 0.0 2
953 HR3 CPH1 CPH1 CT2 9 180.00 8.368 2
954 HR3 CPH1 CPH1 CT3 9 180.00 8.368 2
955 HR3 CPH1 CPH1 HR3 9 180.00 8.368 2
956 HR3 CPH1 NR1 CPH2 9 180.00 12.552 2
957 HR3 CPH1 NR1 H 9 180.00 4.184 2
958 HR3 CPH1 NR2 CPH2 9 180.00 12.552 2
959 HS S CT2 CT1 9 0.00 1.00416 1
960 HS S CT2 CT1 9 0.00 0.6276 2
961 HS S CT2 CT1 9 0.00 1.12968 3
962 HS S CT2 CT3 9 0.00 1.00416 1
963 HS S CT2 CT3 9 0.00 0.6276 2
964 HS S CT2 CT3 9 0.00 1.12968 3
965 HS S CT2 HA 9 0.00 0.8368 3
966 HS S CT3 HA 9 0.00 0.8368 3
967 N C CP1 CP2 9 0.00 1.6736 1
968 N C CP1 CP2 9 0.00 2.5104 2
969 N C CP1 HB 9 180.00 1.6736 1
970 N C CP1 HB 9 0.00 2.5104 2
971 N C CP1 N 9 0.00 1.2552 1
972 N C CP1 N 9 0.00 -1.2552 4
973 N C CT1 CT1 9 0.00 0.0 1
974 N C CT1 CT2 9 0.00 0.0 1
975 N C CT1 CT3 9 0.00 0.0 1
976 N C CT1 HB 9 0.00 0.0 1
977 N C CT2 HB 9 0.00 0.0 1
978 N C CT3 HA 9 0.00 0.0 1
979 N CT1 CT2 CA 9 0.00 0.16736 3
980 NH1 C CP1 CP2 9 0.00 1.6736 1
981 NH1 C CP1 CP2 9 0.00 2.5104 2
982 NH1 C CP1 HB 9 180.00 1.6736 1
983 NH1 C CP1 HB 9 0.00 2.5104 2
984 NH1 C CP1 N 9 0.00 1.2552 1
985 NH1 C CP1 N 9 0.00 -1.2552 4
986 NH1 C CT1 CT1 9 0.00 0.0 1
987 NH1 C CT1 CT2 9 0.00 0.0 1
988 NH1 C CT1 CT3 9 0.00 0.0 1
989 NH1 C CT1 HB 9 0.00 0.0 1
990 NH1 C CT1 NH1 9 0.00 2.5104 1
991 NH1 C CT2 CT2 9 0.00 0.0 1
992 NH1 C CT2 HA 9 0.00 0.0 3
993 NH1 C CT2 HB 9 0.00 0.0 1
994 NH1 C CT2 NH1 9 0.00 2.5104 1
995 NH1 C CT3 HA 9 0.00 0.0 3
996 NH1 CT1 C N 9 0.00 1.6736 1
997 NH1 CT2 C N 9 0.00 1.6736 1
998 NH2 CC CP1 CP2 9 0.00 1.6736 1
999 NH2 CC CP1 CP2 9 0.00 2.5104 2
1000 NH2 CC CP1 HB 9 180.00 1.6736 1
1001 NH2 CC CP1 HB 9 0.00 2.5104 2
1002 NH2 CC CP1 N 9 0.00 1.2552 1
1003 NH2 CC CP1 N 9 0.00 -1.2552 4
1004 NH2 CC CT2 HA 9 180.00 0.0 3
1005 NH3 CT1 C N 9 0.00 1.6736 1
1006 NH3 CT1 C NH1 9 0.00 2.5104 1
1007 NH3 CT1 CC NH2 9 0.00 1.6736 1
1008 NH3 CT2 C N 9 0.00 1.6736 1
1009 NH3 CT2 C NH1 9 0.00 1.6736 1
1010 NH3 CT2 CC NH2 9 0.00 1.6736 1
1011 NP CP1 C N 9 0.00 1.2552 1
1012 NP CP1 C NH1 9 0.00 1.2552 1
1013 NP CP1 CC NH2 9 0.00 1.2552 1
1014 NR1 CPH1 CPH1 CT2 9 180.00 12.552 2
1015 NR1 CPH1 CPH1 CT3 9 180.00 12.552 2
1016 NR1 CPH1 CPH1 HR3 9 180.00 12.552 2
1017 NR1 CPH1 CT2 CT1 9 0.00 0.79496 3
1018 NR1 CPH1 CT2 CT2 9 0.00 0.79496 3
1019 NR1 CPH1 CT2 CT3 9 0.00 0.79496 3
1020 NR1 CPH1 CT2 HA 9 0.00 0.79496 3
1021 NR1 CPH1 CT3 HA 9 0.00 0.79496 3
1022 NR1 CPH2 NR2 CPH1 9 180.00 58.576 2
1023 NR2 CPH1 CPH1 CT2 9 180.00 12.552 2
1024 NR2 CPH1 CPH1 CT3 9 180.00 12.552 2
1025 NR2 CPH1 CPH1 HR3 9 180.00 12.552 2
1026 NR2 CPH1 CPH1 NR1 9 180.00 58.576 2
1027 NR2 CPH1 CT2 CT1 9 0.00 0.79496 3
1028 NR2 CPH1 CT2 CT2 9 0.00 0.79496 3
1029 NR2 CPH1 CT2 CT3 9 0.00 0.79496 3
1030 NR2 CPH1 CT2 HA 9 0.00 0.79496 3
1031 NR2 CPH1 CT3 HA 9 0.00 0.79496 3
1032 NR2 CPH2 NR1 CPH1 9 180.00 58.576 2
1033 NR2 CPH2 NR1 H 9 180.00 4.184 2
1034 NR3 CPH1 CPH1 CT2 9 180.00 10.46 2
1035 NR3 CPH1 CPH1 CT3 9 180.00 10.46 2
1036 NR3 CPH1 CPH1 HR1 9 180.00 10.46 2
1037 NR3 CPH1 CPH1 NR3 9 180.00 50.208 2
1038 NR3 CPH1 CT2 CT1 9 0.00 0.79496 3
1039 NR3 CPH1 CT2 CT2 9 0.00 0.79496 3
1040 NR3 CPH1 CT2 CT3 9 0.00 0.79496 3
1041 NR3 CPH1 CT2 HA 9 0.00 0.79496 3
1042 NR3 CPH1 CT3 HA 9 0.00 0.79496 3
1043 NR3 CPH2 NR3 CPH1 9 180.00 50.208 2
1044 NR3 CPH2 NR3 H 9 180.00 5.8576 2
1045 NY CA CY CPT 9 180.00 16.736 2
1046 NY CA CY CT2 9 180.00 14.644 2
1047 NY CA CY HA 9 180.00 14.644 2
1048 NY CA CY HP 9 180.00 14.644 2
1049 NY CPT CA CA 9 180.00 11.7152 2
1050 NY CPT CA HA 9 180.00 16.736 2
1051 NY CPT CA HP 9 180.00 12.552 2
1052 NY CPT CPT CA 9 180.00 41.84 2
1053 NY CPT CPT CY 9 180.00 20.92 2
1054 O C CP1 CP2 9 180.00 1.6736 1
1055 O C CP1 CP2 9 0.00 2.5104 2
1056 O C CP1 HB 9 0.00 1.6736 1
1057 O C CP1 HB 9 0.00 2.5104 2
1058 O C CP1 N 9 0.00 -1.2552 4
1059 O C CT1 CT1 9 0.00 5.8576 1
1060 O C CT1 CT2 9 0.00 5.8576 1
1061 O C CT1 CT3 9 0.00 5.8576 1
1062 O C CT1 HB 9 0.00 0.0 1
1063 O C CT1 NH1 9 0.00 0.0 1
1064 O C CT1 NH3 9 0.00 0.0 1
1065 O C CT2 CT2 9 0.00 5.8576 1
1066 O C CT2 HA 9 180.00 0.0 3
1067 O C CT2 HB 9 0.00 0.0 1
1068 O C CT2 NH1 9 0.00 0.0 1
1069 O C CT2 NH3 9 0.00 0.0 1
1070 O C CT3 HA 9 180.00 0.0 3
1071 O C N CP1 9 180.00 11.506 2
1072 O C N CP1 9 0.00 1.2552 4
1073 O C N CP3 9 180.00 11.506 2
1074 O C N CP3 9 0.00 1.2552 4
1075 O C NH1 CT1 9 180.00 10.46 2
1076 O C NH1 CT2 9 180.00 10.46 2
1077 O C NH1 CT3 9 180.00 10.46 2
1078 O C NH1 H 9 180.00 10.46 2
1079 O CC CP1 CP2 9 180.00 1.6736 1
1080 O CC CP1 CP2 9 0.00 2.5104 2
1081 O CC CP1 HB 9 0.00 1.6736 1
1082 O CC CP1 HB 9 0.00 2.5104 2
1083 O CC CP1 N 9 0.00 -1.2552 4
1084 O CC CT2 HA 9 180.00 0.0 3
1085 O CC NH2 H 9 180.00 5.8576 2
1086 OB CD OS CT2 9 180.00 4.03756 1
1087 OB CD OS CT2 9 180.00 16.1084 2
1088 OB CD OS CT3 9 180.00 4.03756 1
1089 OB CD OS CT3 9 180.00 16.1084 2
1090 OC CA CA CA 9 180.00 12.9704 2
1091 OC CA CA HP 9 180.00 17.5728 2
1092 OC CC CP1 CP2 9 0.00 0.66944 3
1093 OC CC CP1 HB 9 0.00 0.66944 3
1094 OC CC CP1 N 9 0.00 0.66944 3
1095 OC CC CP1 NP 9 0.00 0.66944 3
1096 OC CC CT1 NH3 9 180.00 13.3888 2
1097 OC CC CT2 NH3 9 180.00 13.3888 2
1098 OH1 CA CA CA 9 180.00 12.9704 2
1099 OH1 CA CA HP 9 180.00 17.5728 2
1100 S CT2 CT2 HA 9 0.00 0.04184 3
1101 SM CT2 CT2 HA 9 0.00 0.04184 3
1102 SM SM CT2 CT1 9 0.00 1.29704 3
1103 SM SM CT2 CT2 9 0.00 1.29704 3
1104 SM SM CT2 HA 9 0.00 0.661072 3
1105 SM SM CT3 HA 9 0.00 0.661072 3
1106 SS CS CT3 HA 9 0.00 0.6276 3
1107 OBL CL CTL2 HAL2 9 180.00 0.0 6
1108 OBL CL CTL3 HAL3 9 180.00 0.0 6
1109 OSL CL CTL2 HAL2 9 180.00 0.0 6
1110 OSL CL CTL3 HAL3 9 180.00 0.0 6
1111 OBL CL OSL CTL1 9 180.00 4.03756 1
1112 OBL CL OSL CTL1 9 180.00 16.1084 2
1113 OBL CL OSL CTL2 9 180.00 4.03756 1
1114 OBL CL OSL CTL2 9 180.00 16.1084 2
1115 OBL CL OSL CTL3 9 180.00 4.03756 1
1116 OBL CL OSL CTL3 9 180.00 16.1084 2
1117 HAL2 CTL2 CL OHL 9 180.00 0.0 6
1118 HAL3 CTL3 CL OHL 9 180.00 0.0 6
1119 OSL PL OSL CTL2 9 180.00 5.0208 1
1120 OSL PL OSL CTL2 9 180.00 0.4184 2
1121 OSL PL OSL CTL2 9 180.00 0.4184 3
1122 O2L PL OSL CTL2 9 0.00 0.4184 3
1123 OSL PL OSL CTL3 9 180.00 5.0208 1
1124 OSL PL OSL CTL3 9 180.00 0.4184 2
1125 OSL PL OSL CTL3 9 180.00 0.4184 3
1126 O2L PL OSL CTL3 9 0.00 0.4184 3
1127 OHL PL OSL CTL2 9 0.00 3.9748 2
1128 OHL PL OSL CTL2 9 0.00 2.092 3
1129 OHL PL OSL CTL3 9 0.00 3.9748 2
1130 OHL PL OSL CTL3 9 0.00 2.092 3
1131 CTL3 CTL2 OSL CL 9 180.00 2.9288 1
1132 CTL2 CTL2 OSL CL 9 180.00 2.9288 1
1133 CTL3 CTL1 OSL CL 9 180.00 2.9288 1
1134 CTL2 CTL1 OSL CL 9 180.00 2.9288 1
1135 CTL1 CTL2 CL OSL 9 180.00 -0.6276 1
1136 CTL1 CTL2 CL OSL 9 180.00 2.21752 2
1137 CTL2 CTL2 CL OSL 9 180.00 -0.6276 1
1138 CTL2 CTL2 CL OSL 9 180.00 2.21752 2
1139 CTL3 CTL2 CL OSL 9 180.00 -0.6276 1
1140 CTL3 CTL2 CL OSL 9 180.00 2.21752 2
1141 NH3L CTL2 CTL2 OHL 9 180.00 2.9288 1
1142 NH3L CTL2 CTL2 OSL 9 180.00 2.9288 1
1143 NTL CTL2 CTL2 OHL 9 180.00 17.9912 1
1144 NTL CTL2 CTL2 OHL 9 180.00 -1.6736 3
1145 NTL CTL2 CTL2 OSL 9 180.00 13.8072 1
1146 NTL CTL2 CTL2 OSL 9 180.00 -1.6736 3
1147 CTL3 CTL2 CTL2 CTL3 9 180.00 0.4184 2
1148 CTL3 CTL2 CTL2 CTL3 9 0.00 0.6276 4
1149 CTL3 CTL2 CTL2 CTL3 9 180.00 0.4184 6
1150 CTL2 CTL2 CTL2 CTL3 9 180.00 0.4184 2
1151 CTL2 CTL2 CTL2 CTL3 9 0.00 0.6276 4
1152 CTL2 CTL2 CTL2 CTL3 9 180.00 0.4184 6
1153 CTL2 CTL2 CTL2 CTL2 9 180.00 0.4184 2
1154 CTL2 CTL2 CTL2 CTL2 9 0.00 0.6276 4
1155 CTL2 CTL2 CTL2 CTL2 9 180.00 0.4184 6
1156 HAL3 CTL3 OSL SL 9 0.00 0.0 3
1157 CTL2 OSL SL O2L 9 0.00 0.0 3
1158 CTL3 OSL SL O2L 9 0.00 0.0 3
1159 HEL1 CEL1 CEL1 HEL1 9 180.00 4.184 2
1160 CTL3 CEL1 CEL1 HEL1 9 180.00 4.184 2
1161 CTL2 CEL1 CEL2 HEL2 9 180.00 21.7568 2
1162 CTL3 CEL1 CEL2 HEL2 9 180.00 21.7568 2
1163 HEL1 CEL1 CEL2 HEL2 9 180.00 21.7568 2
1164 CEL1 CEL1 CTL2 HAL2 9 0.00 0.12552 3
1165 CEL1 CEL1 CTL3 HAL3 9 0.00 0.12552 3
1166 CEL1 CEL1 CTL2 CTL2 9 180.00 2.092 1
1167 CEL1 CEL1 CTL2 CTL2 9 180.00 5.4392 3
1168 CEL1 CEL1 CTL2 CTL3 9 180.00 2.092 1
1169 CEL1 CEL1 CTL2 CTL3 9 180.00 5.4392 3
1170 CEL2 CEL1 CTL2 CTL2 9 180.00 2.092 1
1171 CEL2 CEL1 CTL2 CTL2 9 180.00 5.4392 3
1172 CEL2 CEL1 CTL2 CTL3 9 180.00 2.092 1
1173 CEL2 CEL1 CTL2 CTL3 9 180.00 5.4392 3
1174 CEL2 CEL1 CTL2 HAL2 9 0.00 0.50208 3
1175 CEL2 CEL1 CTL3 HAL3 9 180.00 0.2092 3
1176 HEL1 CEL1 CTL2 CTL2 9 0.00 0.50208 3
1177 HEL1 CEL1 CTL2 CTL3 9 0.00 0.50208 3
1178 HEL1 CEL1 CTL2 HAL2 9 0.00 0.0 3
1179 HEL1 CEL1 CTL3 HAL3 9 0.00 0.0 3
1180 CEL2 CEL1 CTL2 CEL1 9 180.00 5.0208 1
1181 CEL2 CEL1 CTL2 CEL1 9 180.00 1.6736 2
1182 CEL2 CEL1 CTL2 CEL1 9 180.00 5.4392 3
1183 CEL1 CTL2 CEL1 HEL1 9 0.00 0.0 2
1184 CEL1 CTL2 CEL1 HEL1 9 0.00 0.0 3
1185 CEL1 CEL1 CTL2 CEL1 9 180.00 4.184 1
1186 CEL1 CEL1 CTL2 CEL1 9 0.00 0.4184 2
1187 CEL1 CEL1 CTL2 CEL1 9 180.00 1.2552 3
1188 CEL1 CEL1 CTL2 CEL1 9 0.00 0.8368 4
1189 CTL3 CTL2 CTL2 CL 9 180.00 0.87864 1
1190 CTL3 CTL2 CTL2 CL 9 0.00 1.63176 2
1191 CTL3 CTL2 CTL2 CL 9 180.00 1.4644 3
1192 CTL3 CTL2 CTL2 CL 9 0.00 0.46024 4
1193 CTL3 CTL2 CTL2 CL 9 180.00 0.37656 6
1194 CTL2 CTL2 CTL2 CL 9 180.00 0.87864 1
1195 CTL2 CTL2 CTL2 CL 9 0.00 1.63176 2
1196 CTL2 CTL2 CTL2 CL 9 180.00 1.4644 3
1197 CTL2 CTL2 CTL2 CL 9 0.00 0.46024 4
1198 CTL2 CTL2 CTL2 CL 9 180.00 0.37656 6
1199 ; ### for COOH terminal
1200 CP3 N CP1 CD 9 0.00 0.4184 3
1201 ; ### for NH2 terminal
1202 H NH2 CT1 C 9 0.00 0.0 1
1203 H NH2 CT1 CT1 9 0.00 0 1 ; from H-NH1-CT1-CT1
1204 H NH2 CT1 CT2 9 0.00 0.46024 3 ; correct?
1205 H NH2 CT1 CT3 9 0.00 0.0 1
1206 H NH2 CT1 HB 9 0.00 0.46024 3
1207 NH2 CT1 C O 9 0.00 0.0 1
1208 NH2 CT1 C NH1 9 0.00 2.5104 1 ; from NH1-C-CT1-NH1 and NH3-CT1-C-NH1
1209 NH2 CT1 C N 9 0.00 1.6736 1 ; from NH1-CT2-C-N and NH3-CT1-C-N
1210 ; ### for GLY-NH2 terminal
1211 H NH2 CT2 HB 9 0.00 0.46024 3 ; from H-NH2-CT1-HB
1212 H NH2 CT2 C 9 0.00 0.0 1 ; from H-NH2-CT1-C
1213 NH2 CT2 C O 9 0.00 0.0 1 ; from NH2-CT1-C-O
1214 NH2 CT2 C NH1 9 0.00 2.5104 1 ; from NH1-C-CT1-NH1 and NH3-CT1-C-NH1
1215 NH2 CT2 C N 9 0.00 1.6736 1 ; from NH1-CT2-C-N and NH3-CT1-C-N
1216 ; ###
1217 X FE SS X 9 0.00 0.0 4
1218 X CS SS X 9 0.20 0.0 3
1219 X C NC2 X 9 180.00 9.414 2
1220 X CD OH1 X 9 180.00 8.5772 2
1221 X CD OS X 9 180.00 8.5772 2
1222 X CE1 CE1 X 9 0.00 0.6276 1
1223 X CE1 CE1 X 9 180.00 35.564 2
1224 X CE2 CE2 X 9 180.00 20.5016 2
1225 X CP1 C X 9 180.00 0.0 6
1226 X CP1 CC X 9 180.00 0.0 6
1227 X CP1 CD X 9 180.00 0.0 6
1228 X CP1 CP2 X 9 0.00 0.58576 3
1229 X CP2 CP2 X 9 0.00 0.66944 3
1230 X CP3 CP2 X 9 0.00 0.58576 3
1231 X CPA CPB X 9 0.00 0.0 2
1232 X CPA CPM X 9 0.00 0.0 2
1233 X CPB CE1 X 9 180.00 12.552 2
1234 X CPB CPB X 9 0.00 0.0 2
1235 X CPB CT2 X 9 0.00 0.0 6
1236 X CPB CT3 X 9 0.00 0.0 6
1237 X CPT CPT X 9 180.00 0.0 2
1238 X CT1 CC X 9 180.00 0.2092 6
1239 X CT1 CD X 9 180.00 0.0 6
1240 X CT1 CT1 X 9 0.00 0.8368 3
1241 X CT1 CT2 X 9 0.00 0.8368 3
1242 X CT1 CT3 X 9 0.00 0.8368 3
1243 X CT1 NH3 X 9 0.00 0.4184 3
1244 X CT1 OH1 X 9 0.00 0.58576 3
1245 X CT1 OS X 9 0.00 -0.4184 3
1246 X CT2 CA X 9 0.00 0.0 6
1247 X CT2 CC X 9 180.00 0.2092 6
1248 X CT2 CD X 9 180.00 0.0 6
1249 X CT2 CT2 X 9 0.00 0.81588 3
1250 X CT2 CT3 X 9 0.00 0.66944 3
1251 X CT2 NC2 X 9 180.00 0.0 6
1252 X CT2 NH3 X 9 0.00 0.4184 3
1253 X CT2 OH1 X 9 0.00 0.58576 3
1254 X CT2 OS X 9 0.00 -0.4184 3
1255 X CT3 CA X 9 0.00 0.0 6
1256 X CT3 CC X 9 180.00 0.2092 6
1257 X CT3 CD X 9 180.00 0.0 6
1258 X CT3 CT3 X 9 0.00 0.64852 3
1259 X CT3 NC2 X 9 180.00 0.0 6
1260 X CT3 NH2 X 9 0.00 0.46024 3
1261 X CT3 NH3 X 9 0.00 0.37656 3
1262 X CT3 OH1 X 9 0.00 0.58576 3
1263 X CT3 OS X 9 0.00 -0.4184 3
1264 X FE CM X 9 0.00 0.2092 4
1265 X FE NPH X 9 0.00 0.0 2
1266 ; ### For Heme bound to HSD
1267 ; Charmm patch PHEM defines only one dihedral term: 1CD2 1NE2 2FE 2NA
1268 ; (1 = HSD, 2 = HEME)
1269 ; In gromacs we cannot differentiate between NA, NB, NC, and ND of the heme.
1270 ; (values cannot be attributed in the rtp file for dihedrals involving atoms
1271 ; from other residues)
1272 ; So we divide the original force constant (0.2092) by four.
1273 NPH FE NR2 CPH1 9 0.00 0.0 4 ; This one is always zero.
1274 NPH FE NR2 CPH2 9 0.00 0.0523 4 ; This is X-FE-NR2-X from charmm
1275 FE NR2 CPH1 X 9 0.00 0.0 1
1276 FE NR2 CPH2 X 9 0.00 0.0 1
1277 ; ### For Heme bound to O2 or CO, we dont have to do this trick, because the force constant is 0.0
1278 X FE OM X 9 0.00 0.0 4
1279 OM FE NR2 X 9 0.00 0.0 1
1280 CM FE NR2 X 9 0.00 0.0 1
1281 ; ###
1282 X NPH CPA X 9 0.00 0.0 2
1283 X CTL1 OHL X 9 0.00 0.58576 3
1284 X CTL2 OHL X 9 0.00 0.58576 3
1285 X CTL3 OHL X 9 0.00 0.58576 3
1286 X CL OSL X 9 180.00 8.5772 2
1287 X CTL2 CL X 9 180.00 0.2092 6
1288 X CTL3 CL X 9 180.00 0.2092 6
1289 X CL OHL X 9 180.00 8.5772 2
1290 X OHL PL X 9 0.00 1.2552 3
1291 X CTL1 OSL X 9 0.00 0.0 3
1292 X CTL2 OSL X 9 0.00 0.0 3
1293 X CTL3 OSL X 9 0.00 0.0 3
1294 X CTL2 NTL X 9 0.00 1.08784 3
1295 X CTL5 NTL X 9 0.00 0.96232 3
1296 X CTL2 NH3L X 9 0.00 0.4184 3
1297 X CTL1 CTL1 X 9 0.00 0.8368 3
1298 X CTL1 CTL2 X 9 0.00 0.8368 3
1299 X CTL1 CTL3 X 9 0.00 0.8368 3
1300 X CTL2 CTL2 X 9 0.00 0.79496 3
1301 X CTL2 CTL3 X 9 0.00 0.66944 3
1302 X CTL3 CTL3 X 9 0.00 0.63806 3
1303 X CEL1 CEL1 X 9 0.00 0.6276 1
1304 X CEL1 CEL1 X 9 180.00 35.564 2
1305 X CEL2 CEL2 X 9 180.00 20.5016 2
1307 [ dihedraltypes ]
1308 ; i j k l func q0 cq
1309 CPB CPA NPH CPA 2 0.0000 174.0544
1310 HA CPA CPA CPM 2 0.0000 246.0192
1311 HE2 HE2 CE2 CE2 2 0.00 25.104
1312 HR1 NR1 NR2 CPH2 2 0.0000 4.184
1313 HR1 NR2 NR1 CPH2 2 0.0000 4.184
1314 HR3 CPH1 NR1 CPH1 2 0.0000 4.184
1315 HR3 CPH1 NR2 CPH1 2 0.0000 4.184
1316 HR3 CPH1 NR3 CPH1 2 0.0000 8.368
1317 HR3 NR1 CPH1 CPH1 2 0.0000 4.184
1318 HR3 NR2 CPH1 CPH1 2 0.0000 4.184
1319 N C CP1 CP3 2 0.0000 0.0
1320 NPH CPA CPA FE 2 0.0000 1149.7632
1321 NPH CPA CPB CPB 2 0.0000 339.7408
1322 NPH CPA CPM CPA 2 0.0000 153.1344
1323 NPH CPM CPB CPA 2 0.0000 273.6336
1324 NR1 CPH1 CPH2 H 2 0.0000 3.7656
1325 NR1 CPH2 CPH1 H 2 0.0000 3.7656
1326 NR3 CPH1 CPH2 H 2 0.0000 10.0416
1327 NR3 CPH2 CPH1 H 2 0.0000 10.0416
1328 NY CA CY CPT 2 0.0000 836.8
1329 O CP1 NH2 CC 2 0.0000 376.56
1330 O CT1 NH2 CC 2 0.0000 376.56
1331 O CT2 NH2 CC 2 0.0000 376.56
1332 O CT3 NH2 CC 2 0.0000 376.56
1333 O HA NH2 CC 2 0.0000 376.56
1334 O N CT2 CC 2 0.0000 1004.16
1335 O NH2 CP1 CC 2 0.0000 376.56
1336 O NH2 CT1 CC 2 0.0000 376.56
1337 O NH2 CT2 CC 2 0.0000 376.56
1338 O NH2 CT3 CC 2 0.0000 376.56
1339 O NH2 HA CC 2 0.0000 376.56
1340 HEL2 HEL2 CEL2 CEL2 2 0.00 25.104
1341 CPB X X CE1 2 0.0000 753.12
1342 CT2 X X CPB 2 0.0000 753.12
1343 CT3 X X CPB 2 0.0000 753.12
1344 NC2 X X C 2 0.0000 334.72
1345 NH1 X X H 2 0.0000 167.36
1346 NH2 X X H 2 0.0000 33.472
1347 O X X C 2 0.0000 1004.16
1348 OB X X CD 2 0.0000 836.8
1349 OC X X CC 2 0.0000 803.328
1350 CC X X CT1 2 0.0000 803.328
1351 CC X X CT2 2 0.0000 803.328
1352 CC X X CT3 2 0.0000 803.328
1353 OBL X X CL 2 0.00 836.8
1354 OCL X X CL 2 0.00 803.328