| blob | abc358a43165d2f5194747eb9eacd2c4a4e1b767 |
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 #ifdef HEAVY_H
189 ; account for larger inertia with heavy hydrogens
190 ; constraints for the rigid NH3 groups
191 MNH3 CT1 2 0.191406
192 MNH3 CT2 2 0.191406
193 MNH3 CT3 2 0.191406
194 MNH3 MNH3 2 0.165238
195 ; constraints for rigid ch3
196 MCH3 CT1 2 0.206892
197 MCH3 CT2 2 0.206000
198 MCH3 CT3 2 0.206179
199 MCH3 MCH3 2 0.187164
200 MCH3S S 2 0.233335
201 MCH3S MCH3S 2 0.185689
202 #else
203 ; no heavy hydrogens.
204 ; constraints for the rigid NH3 groups
205 MNH3 CT1 2 0.159603
206 MNH3 CT2 2 0.159603
207 MNH3 CT3 2 0.159603
208 MNH3 MNH3 2 0.082619
209 ; constraints for rigid ch3
210 MCH3 CT1 2 0.168122
211 MCH3 CT2 2 0.167162
212 MCH3 CT3 2 0.167354
213 MCH3 MCH3 2 0.093582
214 MCH3S S 2 0.195314
215 MCH3S MCH3S 2 0.092844
216 #endif
217 ; angle-derived constraints for OH and SH groups in proteins
218 ; The constraint A-C is calculated from the angle A-B-C and bonds A-B, B-C.
219 CA H 2 0.193641
220 CD H 2 0.200439
221 CT1 H 2 0.192081
222 CT2 H 2 0.192081
223 CT3 H 2 0.192081
224 CT2 HS 2 0.234108
225 CT3 HS 2 0.233942
227 [ angletypes ]
228 ; i j k func th0 cth ub0 cub
229 OST CST OST 5 180.0000 25104.0 0.0 0.0
230 CS SS FE 5 100.6 418.4 0.0 0.0
231 SS FE NPH 5 90.0 836.8 0.0 0.0
232 CA CA CA 5 120.00 334.72 0.24162 29288.0
233 CE1 CE1 CT2 5 123.50 401.664 0.0 0.0
234 CE1 CE1 CT3 5 123.50 401.664 0.0 0.0
235 CE1 CT2 CT3 5 112.20 267.776 0.0 0.0
236 CE2 CE1 CT2 5 126.00 401.664 0.0 0.0
237 CE2 CE1 CT3 5 125.20 393.296 0.0 0.0
238 CP1 N C 5 117.0000 502.08 0.0 0.0
239 CP2 CP1 C 5 112.3000 435.136 0.0 0.0
240 CP2 CP1 CC 5 112.3000 435.136 0.0 0.0
241 CP2 CP1 CD 5 112.3000 418.4 0.0 0.0
242 CP2 CP2 CP1 5 108.5000 585.76 0.0 0.0
243 CP3 CP2 CP2 5 108.5000 585.76 0.0 0.0
244 CP3 N C 5 117.0000 502.08 0.0 0.0
245 CP3 N CP1 5 114.2000 836.8 0.0 0.0
246 CP3 NP CP1 5 111.0000 836.8 0.0 0.0
247 CPA CPB CE1 5 126.7400 585.76 0.0 0.0
248 CPA CPM CPA 5 125.1200 788.2656 0.0 0.0
249 CPA NPH CPA 5 103.9000 1165.6624 0.0 0.0
250 CPB CE1 CE2 5 121.5000 585.76 0.0 0.0
251 CPB CPB CE1 5 126.7500 585.76 0.0 0.0
252 CPB CPB CPA 5 106.5100 257.7344 0.0 0.0
253 CPH2 NR1 CPH1 5 107.5000 1087.84 0.0 0.0
254 CPH2 NR2 CPH1 5 104.0000 1087.84 0.0 0.0
255 CPH2 NR3 CPH1 5 108.0000 1213.36 0.0 0.0
256 CPM CPA CPB 5 124.0700 515.4688 0.0 0.0
257 CPT CA CA 5 118.0000 502.08 0.0 0.0
258 CPT CPT CA 5 122.0000 502.08 0.0 0.0
259 CPT CY CA 5 107.40 1004.16 0.2261 20920.0
260 CPT NY CA 5 108.0000 920.48 0.0 0.0
261 CT1 CT1 C 5 108.0000 435.136 0.0 0.0
262 CT1 CT1 CC 5 108.0000 435.136 0.0 0.0
263 CT1 CT1 CT1 5 111.00 446.4328 0.2561 6694.4
264 CT1 CT2 CA 5 107.5000 433.4624 0.0 0.0
265 CT1 CT2 CC 5 108.0000 435.136 0.0 0.0
266 CT1 CT2 CD 5 108.0000 435.136 0.0 0.0
267 CT1 CT2 CPH1 5 113.0000 488.2728 0.0 0.0
268 CT1 CT2 CT1 5 113.50 488.2728 0.2561 9338.688
269 CT1 NH1 C 5 120.0000 418.4 0.0 0.0
270 CT2 CA CA 5 122.3000 383.2544 0.0 0.0
271 CT2 CPB CPA 5 126.7400 543.92 0.0 0.0
272 CT2 CPB CPB 5 126.7500 543.92 0.0 0.0
273 CT2 CPH1 CPH1 5 130.0000 383.2544 0.0 0.0
274 CT2 CT1 C 5 108.0000 435.136 0.0 0.0
275 CT2 CT1 CC 5 108.0000 435.136 0.0 0.0
276 CT2 CT1 CD 5 108.0000 435.136 0.0 0.0
277 CT2 CT1 CT1 5 111.00 446.4328 0.2561 6694.4
278 CT2 CT2 C 5 108.0000 435.136 0.0 0.0
279 CT2 CT2 CC 5 108.0000 435.136 0.0 0.0
280 CT2 CT2 CD 5 108.0000 435.136 0.0 0.0
281 CT2 CT2 CPB 5 113.0000 585.76 0.0 0.0
282 CT2 CT2 CT1 5 113.50 488.2728 0.2561 9338.688
283 CT2 CT2 CT2 5 113.60 488.2728 0.2561 9338.688
284 CT2 CT3 CT1 5 113.50 488.2728 0.2561 9338.688
285 CT2 CY CA 5 129.4000 383.2544 0.0 0.0
286 CT2 CY CPT 5 124.0000 383.2544 0.0 0.0
287 CT2 NC2 C 5 120.0000 521.3264 0.0 0.0
288 CT2 NH1 C 5 120.0000 418.4 0.0 0.0
289 CT2 OS CD 5 109.60 334.72 0.22651 25104.0
290 CT3 CA CA 5 122.3000 383.2544 0.0 0.0
291 CT3 CPB CPA 5 126.7400 543.92 0.0 0.0
292 CT3 CPB CPB 5 126.7500 543.92 0.0 0.0
293 CT3 CPH1 CPH1 5 130.0000 383.2544 0.0 0.0
294 CT3 CT1 C 5 108.0000 435.136 0.0 0.0
295 CT3 CT1 CC 5 108.0000 435.136 0.0 0.0
296 CT3 CT1 CT1 5 108.50 446.4328 0.2561 6694.4
297 CT3 CT1 CT2 5 114.00 446.4328 0.2561 6694.4
298 CT3 CT1 CT3 5 114.00 446.4328 0.2561 6694.4
299 CT3 CT2 CA 5 107.5000 433.4624 0.0 0.0
300 CT3 CT2 CPH1 5 113.0000 488.2728 0.0 0.0
301 CT3 CT2 CT1 5 113.50 488.2728 0.2561 9338.688
302 CT3 CT2 CT2 5 115.00 485.344 0.2561 6694.4
303 CT3 CT2 CT3 5 114.00 446.4328 0.2561 6694.4
304 CT3 NC2 C 5 120.0000 521.3264 0.0 0.0
305 CT3 NH1 C 5 120.0000 418.4 0.0 0.0
306 CT3 OS CD 5 109.60 334.72 0.22651 25104.0
307 CT3 S CT2 5 95.0000 284.512 0.0 0.0
308 CY CPT CA 5 130.6000 1338.88 0.0 0.0
309 CY CPT CPT 5 107.4000 920.48 0.0 0.0
310 CY CT2 CT1 5 114.0000 488.2728 0.0 0.0
311 CY CT2 CT3 5 114.0000 488.2728 0.0 0.0
312 FE NPH CPA 5 128.0500 804.5832 0.0 0.0
313 FE NR2 CPH1 5 133.0000 251.04 0.0 0.0
314 FE NR2 CPH2 5 123.0000 251.04 0.0 0.0
315 H NH1 C 5 123.0000 284.512 0.0 0.0
316 H NH1 CT1 5 117.0000 292.88 0.0 0.0
317 H NH1 CT2 5 117.0000 292.88 0.0 0.0
318 H NH1 CT3 5 117.0000 292.88 0.0 0.0
319 H NH2 CC 5 120.0000 418.4 0.0 0.0
320 H NH2 H 5 120.0000 192.464 0.0 0.0
321 H NR1 CPH1 5 125.50 251.04 0.215 16736.0
322 H NR1 CPH2 5 127.00 251.04 0.214 16736.0
323 H NR3 CPH1 5 126.00 209.2 0.213 12552.0
324 H NR3 CPH2 5 126.00 209.2 0.209 12552.0
325 H NY CA 5 126.0000 234.304 0.0 0.0
326 H NY CPT 5 126.0000 234.304 0.0 0.0
327 H OH1 CA 5 108.0000 543.92 0.0 0.0
328 H OH1 CD 5 115.0000 460.24 0.0 0.0
329 H OH1 CT1 5 106.0000 481.16 0.0 0.0
330 H OH1 CT2 5 106.0000 481.16 0.0 0.0
331 H OH1 CT3 5 106.0000 481.16 0.0 0.0
332 HA CA CA 5 120.00 242.672 0.21525 20920.0
333 HA CA CPT 5 122.0000 343.088 0.0 0.0
334 HA CA CY 5 125.00 267.776 0.2173 20920.0
335 HA CP2 CP1 5 110.10 279.74224 0.2179 18853.104
336 HA CP2 CP2 5 110.10 221.752 0.2179 18853.104
337 HA CP2 CP3 5 110.10 221.752 0.2179 18853.104
338 HA CP2 HA 5 109.00 297.064 0.1802 4518.72
339 HA CP3 CP2 5 110.10 221.752 0.2179 18853.104
340 HA CP3 HA 5 109.00 297.064 0.1802 4518.72
341 HA CPM CPA 5 117.4400 106.2736 0.0 0.0
342 HA CPM FE 5 180.0000 0.0 0.0 0.0
343 HA CS CT3 5 110.10 289.5328 0.2179 18853.104
344 HA CS HA 5 108.40 297.064 0.1775 11715.2
345 HA CT1 C 5 109.50 276.144 0.2163 25104.0
346 HA CT1 CD 5 109.50 276.144 0.2163 25104.0
347 HA CT1 CT1 5 110.10 288.696 0.2179 18853.104
348 HA CT1 CT2 5 110.10 288.696 0.2179 18853.104
349 HA CT1 CT3 5 110.10 288.696 0.2179 18853.104
350 HA CT1 HA 5 109.00 297.064 0.1802 4518.72
351 HA CT2 C 5 109.50 276.144 0.2163 25104.0
352 HA CT2 CA 5 107.5000 412.5424 0.0 0.0
353 HA CT2 CC 5 109.50 276.144 0.2163 25104.0
354 HA CT2 CD 5 109.50 276.144 0.2163 25104.0
355 HA CT2 CE1 5 111.50 376.56 0.0 0.0
356 HA CT2 CPB 5 109.5000 418.4 0.0 0.0
357 HA CT2 CPH1 5 109.5000 279.74224 0.0 0.0
358 HA CT2 CT1 5 110.10 279.74224 0.2179 18853.104
359 HA CT2 CT2 5 110.10 221.752 0.2179 18853.104
360 HA CT2 CT3 5 110.10 289.5328 0.2179 18853.104
361 HA CT2 CY 5 109.5000 279.74224 0.0 0.0
362 HA CT2 HA 5 109.00 297.064 0.1802 4518.72
363 HA CT3 C 5 109.50 276.144 0.2163 25104.0
364 HA CT3 CA 5 107.5000 412.5424 0.0 0.0
365 HA CT3 CC 5 109.50 276.144 0.2163 25104.0
366 HA CT3 CD 5 109.50 276.144 0.2163 25104.0
367 HA CT3 CE1 5 111.50 351.456 0.0 0.0
368 HA CT3 CPB 5 109.5000 418.4 0.0 0.0
369 HA CT3 CPH1 5 109.5000 279.74224 0.0 0.0
370 HA CT3 CS 5 110.10 289.5328 0.2179 18853.104
371 HA CT3 CT1 5 110.10 279.74224 0.2179 18853.104
372 HA CT3 CT2 5 110.10 289.5328 0.2179 18853.104
373 HA CT3 CT3 5 110.10 313.8 0.2179 18853.104
374 HA CT3 HA 5 108.40 297.064 0.1802 4518.72
375 HA CY CA 5 126.40 167.36 0.2186 20920.0
376 HA CY CPT 5 126.40 267.776 0.2255 20920.0
377 HE1 CE1 CE1 5 119.50 435.136 0.0 0.0
378 HE1 CE1 CE2 5 118.00 351.456 0.0 0.0
379 HE1 CE1 CT2 5 116.00 334.72 0.0 0.0
380 HE1 CE1 CT3 5 117.00 184.096 0.0 0.0
381 HE1 CE1 CPB 5 120.0000 418.4 0.0 0.0
382 HE2 CE2 CE1 5 120.50 376.56 0.0 0.0
383 HE2 CE2 CE2 5 120.50 464.424 0.0 0.0
384 HE2 CE2 HE2 5 119.00 158.992 0.0 0.0
385 HB CP1 C 5 112.0000 418.4 0.0 0.0
386 HB CP1 CC 5 112.0000 418.4 0.0 0.0
387 HB CP1 CD 5 112.0000 418.4 0.0 0.0
388 HB CP1 CP2 5 118.0000 292.88 0.0 0.0
389 HB CT1 C 5 109.5000 418.4 0.0 0.0
390 HB CT1 CC 5 109.5000 418.4 0.0 0.0
391 HB CT1 CD 5 109.5000 418.4 0.0 0.0
392 HB CT1 CT1 5 111.0000 292.88 0.0 0.0
393 HB CT1 CT2 5 111.0000 292.88 0.0 0.0
394 HB CT1 CT3 5 111.0000 292.88 0.0 0.0
395 HB CT2 C 5 109.5000 418.4 0.0 0.0
396 HB CT2 CC 5 109.5000 418.4 0.0 0.0
397 HB CT2 CD 5 109.5000 418.4 0.0 0.0
398 HB CT2 HB 5 115.0000 301.248 0.0 0.0
399 HB CT3 C 5 109.5000 418.4 0.0 0.0
400 HC NC2 C 5 120.0000 410.032 0.0 0.0
401 HC NC2 CT2 5 120.0000 338.0672 0.0 0.0
402 HC NC2 CT3 5 120.0000 338.0672 0.0 0.0
403 HC NC2 HC 5 120.0000 209.2 0.0 0.0
404 HC NH2 CT2 5 111.0000 418.4 0.0 0.0
405 HC NH2 CT3 5 111.0000 418.4 0.0 0.0
406 HC NH2 HC 5 106.5000 326.352 0.0 0.0
407 HC NH3 CT1 5 109.50 251.04 0.2074 16736.0
408 HC NH3 CT2 5 109.50 251.04 0.2074 16736.0
409 HC NH3 CT3 5 109.50 251.04 0.2074 16736.0
410 HC NH3 HC 5 109.5000 368.192 0.0 0.0
411 HC NP CP1 5 109.50 276.144 0.2056 3347.2
412 HC NP CP3 5 109.50 276.144 0.2056 3347.2
413 HC NP HC 5 107.5000 426.768 0.0 0.0
414 HP CA CA 5 120.00 251.04 0.21525 18409.6
415 HP CA CPT 5 122.00 251.04 0.2146 18409.6
416 HP CA CY 5 125.00 267.776 0.2173 20920.0
417 HP CY CA 5 126.40 267.776 0.2186 20920.0
418 HP CY CPT 5 126.40 267.776 0.2255 20920.0
419 HR1 CPH1 CPH1 5 130.00 184.096 0.2215 12552.0
420 HR3 CPH1 CPH1 5 130.00 209.2 0.22 16736.0
421 HS S CT2 5 95.0000 324.6784 0.0 0.0
422 HS S CT3 5 95.0000 359.824 0.0 0.0
423 HT OT HT 5 104.5200 460.24 0.0 0.0
424 N C CP1 5 112.5000 167.36 0.0 0.0
425 N C CT1 5 112.5000 167.36 0.0 0.0
426 N C CT2 5 112.5000 167.36 0.0 0.0
427 N C CT3 5 112.5000 167.36 0.0 0.0
428 N CP1 C 5 108.2000 418.4 0.0 0.0
429 N CP1 CC 5 108.2000 418.4 0.0 0.0
430 N CP1 CD 5 108.2000 418.4 0.0 0.0
431 N CP1 CP2 5 110.8000 585.76 0.0 0.0
432 N CP1 HB 5 112.0000 401.664 0.0 0.0
433 N CP3 CP2 5 110.5000 585.76 0.0 0.0
434 N CP3 HA 5 108.0000 401.664 0.0 0.0
435 NC2 C NC2 5 120.00 435.136 0.23642 75312.0
436 NC2 CT2 CT2 5 107.5000 566.5136 0.0 0.0
437 NC2 CT2 HA 5 107.5000 430.952 0.0 0.0
438 NC2 CT3 HA 5 107.5000 430.952 0.0 0.0
439 NH1 C CP1 5 116.5000 669.44 0.0 0.0
440 NH1 C CT1 5 116.5000 669.44 0.0 0.0
441 NH1 C CT2 5 116.5000 669.44 0.0 0.0
442 NH1 C CT3 5 116.5000 669.44 0.0 0.0
443 NH1 CT1 C 5 107.0000 418.4 0.0 0.0
444 NH1 CT1 CC 5 107.0000 418.4 0.0 0.0
445 NH1 CT1 CD 5 107.0000 418.4 0.0 0.0
446 NH1 CT1 CT1 5 113.5000 585.76 0.0 0.0
447 NH1 CT1 CT2 5 113.5000 585.76 0.0 0.0
448 NH1 CT1 CT3 5 113.5000 585.76 0.0 0.0
449 NH1 CT1 HB 5 108.0000 401.664 0.0 0.0
450 NH1 CT2 C 5 107.0000 418.4 0.0 0.0
451 NH1 CT2 CC 5 107.0000 418.4 0.0 0.0
452 NH1 CT2 CD 5 107.0000 418.4 0.0 0.0
453 NH1 CT2 CT2 5 113.5000 585.76 0.0 0.0
454 NH1 CT2 HA 5 109.5000 430.952 0.0 0.0
455 NH1 CT2 HB 5 108.0000 401.664 0.0 0.0
456 NH1 CT3 HA 5 109.5000 430.952 0.0 0.0
457 NH2 CC CP1 5 112.5000 669.44 0.0 0.0
458 NH2 CC CT1 5 116.50 418.4 0.245 41840.0
459 NH2 CC CT2 5 116.50 418.4 0.245 41840.0
460 NH2 CC CT3 5 116.50 418.4 0.245 41840.0
461 NH2 CC HA 5 111.00 368.192 0.198 41840.0
462 NH2 CT2 HA 5 109.50 317.984 0.214 41840.0
463 NH2 CT2 HB 5 109.50 317.984 0.214 41840.0
464 NH2 CT2 CD 5 108.0000 435.136 0.0 0.0
465 NH2 CT2 CT2 5 110.0000 566.5136 0.0 0.0
466 NH2 CT3 HA 5 109.50 317.984 0.214 41840.0
467 NH3 CT1 C 5 110.0000 365.6816 0.0 0.0
468 NH3 CT1 CC 5 110.0000 365.6816 0.0 0.0
469 NH3 CT1 CT1 5 110.0000 566.5136 0.0 0.0
470 NH3 CT1 CT2 5 110.0000 566.5136 0.0 0.0
471 NH3 CT1 CT3 5 110.0000 566.5136 0.0 0.0
472 NH3 CT1 HB 5 107.5000 430.952 0.0 0.0
473 NH3 CT2 C 5 110.0000 365.6816 0.0 0.0
474 NH3 CT2 CC 5 110.0000 365.6816 0.0 0.0
475 NH3 CT2 CD 5 110.0000 365.6816 0.0 0.0
476 NH3 CT2 CT2 5 110.0000 566.5136 0.0 0.0
477 NH3 CT2 HA 5 107.50 376.56 0.2101 29288.0
478 NH3 CT2 HB 5 107.5000 430.952 0.0 0.0
479 NH3 CT3 HA 5 107.50 376.56 0.2101 29288.0
480 NP CP1 C 5 106.0000 418.4 0.0 0.0
481 NP CP1 CC 5 106.0000 418.4 0.0 0.0
482 NP CP1 CD 5 106.0000 418.4 0.0 0.0
483 NP CP1 CP2 5 108.5000 585.76 0.0 0.0
484 NP CP1 HB 5 107.5000 430.952 0.0 0.0
485 NP CP3 CP2 5 108.5000 585.76 0.0 0.0
486 NP CP3 HA 5 109.1500 430.952 0.0 0.0
487 NPH CPA CPB 5 111.5400 1020.896 0.0 0.0
488 NPH CPA CPM 5 124.3900 736.384 0.0 0.0
489 NPH FE CM 5 90.0000 418.4 0.0 0.0
490 NPH FE CPM 5 45.0000 0.0 0.0 0.0
491 NPH FE NPH 5 90.0000 120.41552 0.0 0.0
492 NR1 CPH1 CPH1 5 106.0000 1087.84 0.0 0.0
493 NR1 CPH1 CT2 5 124.0000 383.2544 0.0 0.0
494 NR1 CPH1 CT3 5 124.0000 383.2544 0.0 0.0
495 NR1 CPH1 HR3 5 124.00 209.2 0.214 16736.0
496 NR1 CPH2 HR1 5 122.50 209.2 0.214 16736.0
497 NR2 CPH1 CPH1 5 110.0000 1087.84 0.0 0.0
498 NR2 CPH1 CT2 5 120.0000 383.2544 0.0 0.0
499 NR2 CPH1 HR3 5 120.00 209.2 0.214 16736.0
500 NR2 CPH2 HR1 5 125.00 209.2 0.212 16736.0
501 NR2 CPH2 NR1 5 112.5000 1087.84 0.0 0.0
502 NR2 FE CM 5 180.0000 418.4 0.0 0.0
503 NR2 FE NPH 5 90.0000 418.4 0.0 0.0
504 NR3 CPH1 CPH1 5 108.0000 1213.36 0.0 0.0
505 NR3 CPH1 CT2 5 122.0000 383.2544 0.0 0.0
506 NR3 CPH1 HR1 5 122.00 184.096 0.218 12552.0
507 NR3 CPH2 HR2 5 126.00 267.776 0.214 20920.0
508 NR3 CPH2 NR3 5 108.0000 1213.36 0.0 0.0
509 NY CA CY 5 110.00 1004.16 0.224 20920.0
510 NY CA HA 5 125.00 267.776 0.2177 20920.0
511 NY CA HP 5 125.00 267.776 0.2177 20920.0
512 NY CPT CA 5 130.6000 1338.88 0.0 0.0
513 NY CPT CPT 5 107.4000 920.48 0.0 0.0
514 O C CP1 5 118.0000 669.44 0.0 0.0
515 O C CT1 5 121.0000 669.44 0.0 0.0
516 O C CT2 5 121.0000 669.44 0.0 0.0
517 O C CT3 5 121.0000 669.44 0.0 0.0
518 O C H 5 121.7000 418.4 0.0 0.0
519 O C N 5 122.5000 669.44 0.0 0.0
520 O C NH1 5 122.5000 669.44 0.0 0.0
521 O CC CP1 5 118.0000 669.44 0.0 0.0
522 O CC CT1 5 121.00 125.52 0.244 41840.0
523 O CC CT2 5 121.00 125.52 0.244 41840.0
524 O CC CT3 5 121.00 125.52 0.244 41840.0
525 O CC HA 5 122.0000 368.192 0.0 0.0
526 O CC NH2 5 122.50 627.6 0.237 41840.0
527 OB CD CP1 5 125.00 585.76 0.2442 16736.0
528 OB CD CT1 5 125.00 585.76 0.2442 16736.0
529 OB CD CT2 5 125.00 585.76 0.2442 16736.0
530 OB CD CT3 5 125.00 585.76 0.2442 16736.0
531 OC CA CA 5 120.0000 334.72 0.0 0.0
532 OC CC CP1 5 118.00 334.72 0.2388 41840.0
533 OC CC CT1 5 118.00 334.72 0.2388 41840.0
534 OC CC CT2 5 118.00 334.72 0.2388 41840.0
535 OC CC CT3 5 118.00 334.72 0.2388 41840.0
536 OC CC OC 5 124.00 836.8 0.2225 58576.0
537 OC CT2 CT3 5 122.0000 543.92 0.0 0.0
538 OC CT2 HA 5 118.3000 543.92 0.0 0.0
539 OC CT3 HA 5 118.3000 543.92 0.0 0.0
540 OH1 CA CA 5 120.0000 378.2336 0.0 0.0
541 OH1 CD CT2 5 110.5000 460.24 0.0 0.0
542 OH1 CD CT3 5 110.5000 460.24 0.0 0.0
543 OH1 CD OB 5 123.00 418.4 0.2262 175728.0
544 OH1 CT1 CT1 5 110.1000 633.4576 0.0 0.0
545 OH1 CT1 CT3 5 110.1000 633.4576 0.0 0.0
546 OH1 CT1 HA 5 108.8900 384.0912 0.0 0.0
547 OH1 CT2 CT1 5 110.1000 633.4576 0.0 0.0
548 OH1 CT2 CT2 5 110.1000 633.4576 0.0 0.0
549 OH1 CT2 CT3 5 110.1000 633.4576 0.0 0.0
550 OH1 CT2 HA 5 108.8900 384.0912 0.0 0.0
551 OH1 CT3 HA 5 108.8900 384.0912 0.0 0.0
552 OM CM FE 5 180.0000 292.88 0.0 0.0
553 OM FE NPH 5 90.0000 41.84 0.0 0.0
554 ; ### For Heme : the O2 group is NOT at 180.00
555 ;OM OM FE 5 180.0000 0.0 0.0 0.0
556 ; The force constant is quite arbitrary.
557 OM OM FE 5 122.0000 418.4 0.0 0.0
558 ; ###
559 OS CD CP1 5 109.00 460.24 0.2326 16736.0
560 OS CD CT1 5 109.00 460.24 0.2326 16736.0
561 OS CD CT2 5 109.00 460.24 0.2326 16736.0
562 OS CD CT3 5 109.00 460.24 0.2326 16736.0
563 OS CD OB 5 125.90 753.12 0.22576 133888.0
564 OS CT2 HA 5 109.5000 502.08 0.0 0.0
565 OS CT3 HA 5 109.5000 502.08 0.0 0.0
566 S CT2 CT1 5 112.5000 485.344 0.0 0.0
567 S CT2 CT2 5 114.5000 485.344 0.0 0.0
568 S CT2 CT3 5 114.5000 485.344 0.0 0.0
569 S CT2 HA 5 111.3000 385.7648 0.0 0.0
570 S CT3 HA 5 111.3000 385.7648 0.0 0.0
571 SM CT2 CT1 5 112.5000 485.344 0.0 0.0
572 SM CT2 HA 5 111.0000 317.984 0.0 0.0
573 SM CT3 HA 5 111.0000 317.984 0.0 0.0
574 SM SM CT2 5 103.3000 606.68 0.0 0.0
575 SM SM CT3 5 103.3000 606.68 0.0 0.0
576 SS CS CT3 5 118.0000 460.24 0.0 0.0
577 SS CS HA 5 112.3000 334.72 0.0 0.0
578 OBL CL CTL3 5 125.0 585.76 0.2442 16736.0
579 OBL CL CTL2 5 125.0 585.76 0.2442 16736.0
580 OBL CL CTL1 5 125.0 585.76 0.2442 16736.0
581 OSL CL OBL 5 125.9 753.12 0.22576 133888.0
582 CL OSL CTL1 5 109.6 334.72 0.22651 25104.0
583 CL OSL CTL2 5 109.6 334.72 0.22651 25104.0
584 CL OSL CTL3 5 109.6 334.72 0.22651 25104.0
585 HAL2 CTL2 CL 5 109.50 276.144 0.2163 25104.0
586 HAL3 CTL3 CL 5 109.50 276.144 0.2163 25104.0
587 CTL2 CTL2 CL 5 108.00 435.136 0.0 0.0
588 CTL3 CTL2 CL 5 108.00 435.136 0.0 0.0
589 OSL CL CTL3 5 109.0 460.24 0.2326 16736.0
590 OSL CL CTL2 5 109.0 460.24 0.2326 16736.0
591 OHL CL OBL 5 123.0 418.4 0.2262 175728.0
592 OCL CL CTL2 5 118.0 334.72 0.2388 41840.0
593 OCL CL CTL3 5 118.0 334.72 0.2388 41840.0
594 OCL CL OCL 5 124.0 836.8 0.2225 58576.0
595 OHL CL CTL3 5 110.50 460.24 0.0 0.0
596 OHL CL CTL2 5 110.50 460.24 0.0 0.0
597 HOL OHL CL 5 115.0 460.24 0.0 0.0
598 OSL CTL1 CTL2 5 110.10 633.4576 0.0 0.0
599 OSL CTL1 CTL3 5 110.10 633.4576 0.0 0.0
600 OSL CTL2 CTL1 5 110.10 633.4576 0.0 0.0
601 OSL CTL2 CTL2 5 110.10 633.4576 0.0 0.0
602 OSL CTL2 CTL3 5 110.10 633.4576 0.0 0.0
603 HAL2 CTL2 HAL2 5 109.00 297.064 0.1802 4518.72
604 HAL3 CTL3 HAL3 5 108.40 297.064 0.1802 4518.72
605 HAL1 CTL1 OSL 5 109.5 502.08 0.0 0.0
606 HAL2 CTL2 OSL 5 109.5 502.08 0.0 0.0
607 HAL3 CTL3 OSL 5 109.5 502.08 0.0 0.0
608 CTL2 OSL PL 5 120.0 167.36 0.233 29288.0
609 CTL3 OSL PL 5 120.0 167.36 0.233 29288.0
610 HOL OHL PL 5 115.0 251.04 0.23 33472.0
611 OSL PL OSL 5 104.3 669.44 0.0 0.0
612 OSL PL O2L 5 111.6 827.5952 0.0 0.0
613 OSL PL OHL 5 108.0 402.5008 0.0 0.0
614 O2L PL O2L 5 120.0 1004.16 0.0 0.0
615 O2L PL OHL 5 108.23 827.5952 0.0 0.0
616 NTL CTL2 HL 5 109.5 334.72 0.213 22593.6
617 NTL CTL5 HL 5 109.5 334.72 0.213 22593.6
618 HL CTL2 HL 5 109.50 200.832 0.1767 23430.4
619 HL CTL5 HL 5 109.50 200.832 0.1767 23430.4
620 CTL2 NTL CTL2 5 109.5 502.08 0.2466 21756.8
621 CTL5 NTL CTL2 5 109.5 502.08 0.2466 21756.8
622 CTL5 NTL CTL5 5 109.5 502.08 0.2466 21756.8
623 HL CTL2 CTL2 5 110.10 279.74224 0.2179 18853.104
624 HL CTL2 CTL3 5 110.10 279.74224 0.2179 18853.104
625 HAL1 CTL1 CTL1 5 110.10 288.696 0.2179 18853.104
626 HAL1 CTL1 CTL2 5 110.10 288.696 0.2179 18853.104
627 HAL1 CTL1 CTL3 5 110.10 288.696 0.2179 18853.104
628 HAL2 CTL2 CTL1 5 110.10 221.752 0.2179 18853.104
629 HAL2 CTL2 CTL2 5 110.10 221.752 0.2179 18853.104
630 HAL2 CTL2 CTL3 5 110.10 289.5328 0.2179 18853.104
631 HAL3 CTL3 CTL1 5 110.10 279.74224 0.2179 18853.104
632 HAL3 CTL3 CTL2 5 110.10 289.5328 0.2179 18853.104
633 HAL3 CTL3 CTL3 5 110.10 313.8 0.2179 18853.104
634 NTL CTL2 CTL2 5 115.00 566.5136 0.0 0.0
635 NTL CTL2 CTL3 5 115.00 566.5136 0.0 0.0
636 HCL NH3L CTL2 5 109.50 276.144 0.2056 3347.2
637 HCL NH3L HCL 5 109.50 343.088 0.0 0.0
638 NH3L CTL2 CTL2 5 110.00 566.5136 0.0 0.0
639 NH3L CTL2 HAL2 5 107.50 376.56 0.20836 29288.0
640 CTL1 CTL1 CTL1 5 111.00 446.4328 0.2561 6694.4
641 CTL1 CTL1 CTL2 5 113.50 488.2728 0.2561 9338.688
642 CTL1 CTL1 CTL3 5 108.50 446.4328 0.2561 6694.4
643 CTL1 CTL2 CTL1 5 113.50 488.2728 0.2561 9338.688
644 CTL1 CTL2 CTL2 5 113.50 488.2728 0.2561 9338.688
645 CTL1 CTL2 CTL3 5 113.50 488.2728 0.2561 9338.688
646 CTL2 CTL1 CTL2 5 113.50 488.2728 0.2561 9338.688
647 CTL2 CTL1 CTL3 5 113.50 488.2728 0.2561 9338.688
648 CTL2 CTL2 CTL2 5 113.60 488.2728 0.2561 9338.688
649 CTL2 CTL2 CTL3 5 115.00 485.344 0.2561 6694.4
650 HOL OHL CTL1 5 106.00 481.16 0.0 0.0
651 HOL OHL CTL2 5 106.00 481.16 0.0 0.0
652 HOL OHL CTL3 5 106.00 481.16 0.0 0.0
653 OHL CTL1 CTL2 5 110.10 633.4576 0.0 0.0
654 OHL CTL2 CTL1 5 110.10 633.4576 0.0 0.0
655 OHL CTL2 CTL2 5 110.10 633.4576 0.0 0.0
656 OHL CTL2 CTL3 5 110.10 633.4576 0.0 0.0
657 OHL CTL1 HAL1 5 108.89 384.0912 0.0 0.0
658 OHL CTL2 HAL2 5 108.89 384.0912 0.0 0.0
659 OHL CTL3 HAL3 5 108.89 384.0912 0.0 0.0
660 O2L SL O2L 5 109.47 1087.84 0.245 29288.0
661 O2L SL OSL 5 98.0 711.28 0.0 0.0
662 CTL2 OSL SL 5 109.0 125.52 0.19 22593.6
663 CTL3 OSL SL 5 109.0 125.52 0.19 22593.6
664 CEL1 CEL1 CTL2 5 123.50 401.664 0.0 0.0
665 CEL1 CEL1 CTL3 5 123.50 401.664 0.0 0.0
666 CEL2 CEL1 CTL2 5 126.00 401.664 0.0 0.0
667 CEL2 CEL1 CTL3 5 125.20 393.296 0.0 0.0
668 HEL1 CEL1 CEL1 5 119.50 435.136 0.0 0.0
669 HEL1 CEL1 CEL2 5 118.00 351.456 0.0 0.0
670 HEL1 CEL1 CTL2 5 116.00 334.72 0.0 0.0
671 HEL1 CEL1 CTL3 5 117.00 184.096 0.0 0.0
672 HEL2 CEL2 CEL1 5 120.50 376.56 0.0 0.0
673 HEL2 CEL2 CEL2 5 120.50 464.424 0.0 0.0
674 HEL2 CEL2 HEL2 5 119.00 158.992 0.0 0.0
675 CEL1 CTL2 CTL2 5 112.20 267.776 0.0 0.0
676 CEL1 CTL2 CTL3 5 112.20 267.776 0.0 0.0
677 HAL2 CTL2 CEL1 5 111.50 376.56 0.0 0.0
678 HAL3 CTL3 CEL1 5 111.50 351.456 0.0 0.0
679 CEL1 CTL2 CEL1 5 114.0 251.04 0.0 0.0
680 ; ### for NH2 terminal
681 H NH2 CT1 5 111.0000 418.4 0.0 0.0
682 NH2 CT1 C 5 107.0000 418.4 0.0 0.0
683 NH2 CT1 CT1 5 110.0000 566.5136 0.0 0.0
684 NH2 CT1 CT2 5 110.0000 566.5136 0.0 0.0
685 NH2 CT1 CT3 5 110.0000 566.5136 0.0 0.0
686 NH2 CT1 HB 5 109.50 317.984 0.214 41840.0
687 OH1 CD CT1 5 110.5000 460.24 0.0 0.0
688 ; ### for GLY-NH2 terminal
689 H NH2 CT2 5 111.0000 418.4 0.0 0.0 ; from HC-NH2-CT2
690 NH2 CT2 C 5 107.0000 418.4 0.0 0.0 ; from NH2-CT1-C
691 ; ###
692 ; ### for COOH terminal
693 OH1 CD CP1 5 110.5000 460.24 0.0 0.0
694 CT3 CT1 CD 5 108.0000 435.136 0.0 0.0
695 CT1 CT1 CD 5 108.0000 435.136 0.0 0.0
696 ; ### For Heme with His and O2 ligands:
697 OM FE NR2 5 180.0000 0.0 0.0 0.0
698 ; ###
701 [ dihedraltypes ]
702 ; i j k l func phi0 cp mult
703 C CT1 NH1 C 9 180.00 0.8368 1
704 C CT2 NH1 C 9 180.00 0.8368 1
705 C N CP1 C 9 0.00 3.3472 3
706 CA CA CA CA 9 180.00 12.9704 2
707 CA CPT CPT CA 9 180.00 12.9704 2
708 CA CT2 CT1 C 9 0.00 0.16736 3
709 CA CY CPT CA 9 180.00 12.552 2
710 CA NY CPT CA 9 180.00 12.552 2
711 CC CP1 N C 9 0.00 3.3472 3
712 CC CT1 CT2 CA 9 0.00 0.16736 3
713 CC CT1 NH1 C 9 180.00 0.8368 1
714 CC CT2 NH1 C 9 180.00 0.8368 1
715 CD CP1 N C 9 180.00 0.0 1
716 CD CT1 NH1 C 9 180.00 0.8368 1
717 CD CT2 NH1 C 9 180.00 0.8368 1
718 CE1 CE1 CT3 HA 9 0.00 0.12552 3
719 CE2 CE1 CT2 CT3 9 180.00 2.092 1
720 CE2 CE1 CT2 CT3 9 180.00 5.4392 3
721 CE2 CE1 CT2 HA 9 0.00 0.50208 3
722 CE2 CE1 CT3 HA 9 180.00 0.2092 3
723 CP1 C N CP1 9 180.00 11.506 2
724 CP1 C N CP1 9 0.00 1.2552 4
725 CP2 CP1 N C 9 0.00 3.3472 3
726 CP2 CP3 N C 9 180.00 0.0 3
727 CP2 CP3 N CP1 9 0.00 0.4184 3
728 CP2 CP3 NP CP1 9 0.00 0.33472 3
729 CP3 N C CP1 9 180.00 11.506 2
730 CP3 N C CP1 9 0.00 1.2552 4
731 CP3 N CP1 C 9 0.00 0.4184 3
732 CP3 N CP1 CC 9 0.00 0.4184 3
733 CP3 N CP1 CP2 9 0.00 0.4184 3
734 CP3 NP CP1 C 9 0.00 0.33472 3
735 CP3 NP CP1 CC 9 0.00 0.33472 3
736 CP3 NP CP1 CD 9 0.00 0.33472 3
737 CP3 NP CP1 CP2 9 0.00 0.33472 3
738 CPH2 NR1 CPH1 CPH1 9 180.00 58.576 2
739 CPH2 NR2 CPH1 CPH1 9 180.00 58.576 2
740 CPH2 NR3 CPH1 CPH1 9 180.00 50.208 2
741 CPT CA CA CA 9 180.00 12.9704 2
742 CPT CPT CA CA 9 180.00 12.9704 2
743 CPT CPT CY CA 9 180.00 16.736 2
744 CPT CPT NY CA 9 180.00 20.92 2
745 CT1 C N CP1 9 180.00 11.506 2
746 CT1 C N CP1 9 0.00 1.2552 4
747 CT1 C N CP3 9 180.00 11.506 2
748 CT1 C N CP3 9 0.00 1.2552 4
749 CT1 C NH1 CT1 9 0.00 6.6944 1
750 CT1 C NH1 CT1 9 180.00 10.46 2
751 CT1 CT1 NH1 C 9 0.00 7.5312 1
752 CT1 CT2 CA CA 9 180.00 0.96232 2
753 CT1 CT2 CPH1 CPH1 9 0.00 0.8368 1
754 CT1 CT2 CPH1 CPH1 9 0.00 1.12968 2
755 CT1 CT2 CPH1 CPH1 9 0.00 0.0 3
756 CT1 CT2 CY CA 9 180.00 0.96232 2
757 CT1 CT2 CY CPT 9 180.00 0.96232 2
758 CT1 NH1 C CP1 9 0.00 6.6944 1
759 CT1 NH1 C CP1 9 180.00 10.46 2
760 CT2 C N CP1 9 180.00 11.506 2
761 CT2 C N CP1 9 0.00 1.2552 4
762 CT2 C N CP3 9 180.00 11.506 2
763 CT2 C N CP3 9 0.00 1.2552 4
764 CT2 C NH1 CT1 9 0.00 6.6944 1
765 CT2 C NH1 CT1 9 180.00 10.46 2
766 CT2 C NH1 CT2 9 0.00 6.6944 1
767 CT2 C NH1 CT2 9 180.00 10.46 2
768 CT2 C NH1 CT3 9 0.00 6.6944 1
769 CT2 C NH1 CT3 9 180.00 10.46 2
770 CT2 CA CA CA 9 180.00 12.9704 2
771 CT2 CPH1 NR1 CPH2 9 180.00 12.552 2
772 CT2 CPH1 NR2 CPH2 9 180.00 12.552 2
773 CT2 CPH1 NR3 CPH2 9 180.00 10.46 2
774 CT2 CT1 NH1 C 9 0.00 7.5312 1
775 CT2 CT2 CPH1 CPH1 9 0.00 1.6736 1
776 CT2 CT2 CT2 CT2 9 0.00 0.6276 1
777 CT2 CT2 NH1 C 9 0.00 7.5312 1
778 CT2 CY CPT CA 9 180.00 12.552 2
779 CT2 CY CPT CPT 9 180.00 12.552 2
780 CT2 NH1 C CP1 9 0.00 6.6944 1
781 CT2 NH1 C CP1 9 180.00 10.46 2
782 CT2 NH1 C CT1 9 0.00 6.6944 1
783 CT2 NH1 C CT1 9 180.00 10.46 2
784 CT2 SM SM CT2 9 0.00 4.184 1
785 CT2 SM SM CT2 9 0.00 17.1544 2
786 CT2 SM SM CT2 9 0.00 3.7656 3
787 CT3 C N CP1 9 180.00 11.506 2
788 CT3 C N CP1 9 0.00 1.2552 4
789 CT3 C N CP3 9 180.00 11.506 2
790 CT3 C N CP3 9 0.00 1.2552 4
791 CT3 C NH1 CT1 9 0.00 6.6944 1
792 CT3 C NH1 CT1 9 180.00 10.46 2
793 CT3 C NH1 CT2 9 0.00 6.6944 1
794 CT3 C NH1 CT2 9 180.00 10.46 2
795 CT3 C NH1 CT3 9 0.00 6.6944 1
796 CT3 C NH1 CT3 9 180.00 10.46 2
797 CT3 CA CA CA 9 180.00 12.9704 2
798 CT3 CE1 CE2 HE2 9 180.00 21.7568 2
799 CT3 CPH1 NR1 CPH2 9 180.00 12.552 2
800 CT3 CT1 NH1 C 9 0.00 7.5312 1
801 CT3 CT2 CA CA 9 180.00 0.96232 2
802 CT3 CT2 CPH1 CPH1 9 0.00 0.8368 1
803 CT3 CT2 CPH1 CPH1 9 0.00 1.12968 2
804 CT3 CT2 CPH1 CPH1 9 0.00 0.0 3
805 CT3 CT2 CT2 CT2 9 0.00 0.6276 1
806 CT3 CT2 CT2 CT3 9 0.00 0.6276 1
807 CT3 CT2 CY CA 9 180.00 0.96232 2
808 CT3 CT2 CY CPT 9 180.00 0.96232 2
809 CT3 CT2 S CT3 9 180.00 1.00416 1
810 CT3 CT2 S CT3 9 0.00 1.54808 3
811 CT3 NH1 C CP1 9 0.00 6.6944 1
812 CT3 NH1 C CP1 9 180.00 10.46 2
813 CT3 NH1 C CT1 9 0.00 6.6944 1
814 CT3 NH1 C CT1 9 180.00 10.46 2
815 CT3 S CT2 CT2 9 180.00 1.00416 1
816 CT3 S CT2 CT2 9 0.00 1.54808 3
817 CT3 SM SM CT3 9 0.00 4.184 1
818 CT3 SM SM CT3 9 0.00 17.1544 2
819 CT3 SM SM CT3 9 0.00 3.7656 3
820 CY CA NY CPT 9 180.00 20.92 2
821 CY CPT CA CA 9 180.00 12.552 2
822 CY CPT CPT CA 9 180.00 41.84 2
823 H NH1 C CP1 9 180.00 10.46 2
824 H NH1 C CT1 9 180.00 10.46 2
825 H NH1 C CT2 9 180.00 10.46 2
826 H NH1 C CT3 9 180.00 10.46 2
827 H NH1 CT1 C 9 0.00 0.0 1
828 H NH1 CT1 CC 9 0.00 0.0 1
829 H NH1 CT1 CD 9 0.00 0.0 1
830 H NH1 CT1 CT1 9 0.00 0.0 1
831 H NH1 CT1 CT2 9 0.00 0.0 1
832 H NH1 CT1 CT3 9 0.00 0.0 1
833 H NH1 CT2 C 9 0.00 0.0 1
834 H NH1 CT2 CC 9 0.00 0.0 1
835 H NH1 CT2 CD 9 0.00 0.0 1
836 H NH1 CT2 CT2 9 0.00 0.0 1
837 H NH1 CT2 CT3 9 0.00 0.0 1
838 H NH2 CC CT1 9 180.00 5.8576 2
839 H NH2 CC CT2 9 180.00 5.8576 2
840 H NH2 CC CT3 9 180.00 5.8576 2
841 H NH2 CC CP1 9 180.00 10.46 2
842 H NR1 CPH1 CPH1 9 180.00 4.184 2
843 H NR1 CPH1 CT2 9 180.00 4.184 2
844 H NR1 CPH1 CT3 9 180.00 4.184 2
845 H NR3 CPH1 CPH1 9 180.00 5.8576 2
846 H NR3 CPH1 CT2 9 180.00 12.552 2
847 H NR3 CPH1 CT3 9 180.00 12.552 2
848 H NY CA CY 9 180.00 3.3472 2
849 H NY CPT CA 9 180.00 3.3472 2
850 H NY CPT CPT 9 180.00 3.3472 2
851 H OH1 CA CA 9 180.00 4.14216 2
852 H OH1 CT1 CT1 9 0.00 5.56472 1
853 H OH1 CT1 CT1 9 0.00 0.75312 2
854 H OH1 CT1 CT1 9 0.00 1.33888 3
855 H OH1 CT1 CT3 9 0.00 5.56472 1
856 H OH1 CT1 CT3 9 0.00 0.75312 2
857 H OH1 CT1 CT3 9 0.00 1.33888 3
858 H OH1 CT2 CT1 9 0.00 5.4392 1
859 H OH1 CT2 CT1 9 0.00 1.2552 2
860 H OH1 CT2 CT1 9 0.00 1.75728 3
861 H OH1 CT2 CT2 9 0.00 5.4392 1
862 H OH1 CT2 CT2 9 0.00 1.2552 2
863 H OH1 CT2 CT2 9 0.00 1.75728 3
864 H OH1 CT2 CT3 9 0.00 5.4392 1
865 H OH1 CT2 CT3 9 0.00 1.2552 2
866 H OH1 CT2 CT3 9 0.00 1.75728 3
867 HA CA CA CA 9 180.00 14.644 2
868 HA CA CA CPT 9 180.00 14.644 2
869 HA CA CA HA 9 180.00 10.46 2
870 HA CA CPT CPT 9 180.00 12.552 2
871 HA CA CPT CY 9 180.00 16.736 2
872 HA CA CY CPT 9 180.00 5.0208 2
873 HA CA CY CT2 9 180.00 5.0208 2
874 HA CA NY CPT 9 180.00 12.552 2
875 HA CA NY H 9 180.00 4.184 2
876 HA CC NH2 H 9 180.00 5.8576 2
877 HA CP3 N C 9 180.00 0.0 3
878 HA CP3 N CP1 9 0.00 0.4184 3
879 HA CP3 NP CP1 9 0.00 0.33472 3
880 HA CT1 CT2 CA 9 0.00 0.16736 3
881 HA CT2 CPH1 CPH1 9 0.00 0.0 3
882 HA CT2 CY CA 9 180.00 1.046 2
883 HA CT2 CY CPT 9 180.00 1.046 2
884 HA CT2 NH1 C 9 0.00 0.0 3
885 HA CT2 NH1 H 9 0.00 0.0 3
886 HA CT2 S CT3 9 0.00 1.17152 3
887 HA CT3 CPH1 CPH1 9 0.00 0.0 3
888 HA CT3 CS HA 9 0.00 0.66944 3
889 HA CT3 CT2 CA 9 0.00 0.16736 3
890 HA CT3 NH1 C 9 0.00 0.0 3
891 HA CT3 NH1 H 9 0.00 0.0 3
892 HA CT3 S CT2 9 0.00 1.17152 3
893 HA CY CA CPT 9 180.00 5.0208 2
894 HA CY CA HA 9 180.00 5.0208 2
895 HA CY CPT CA 9 180.00 12.552 2
896 HA CY CPT CPT 9 180.00 12.552 2
897 HE1 CE1 CE1 HE1 9 180.00 4.184 2
898 CT3 CE1 CE1 HE1 9 180.00 4.184 2
899 HE1 CE1 CE2 HE2 9 180.00 21.7568 2
900 HE1 CE1 CT2 HA 9 0.00 0.0 3
901 HE1 CE1 CT2 CT3 9 0.00 0.50208 3
902 HE1 CE1 CT3 HA 9 0.00 0.0 3
903 HE2 CE2 CE1 CT2 9 180.00 21.7568 2
904 HE2 CE2 CE1 CPB 9 180.00 21.7568 2
905 HB CP1 N C 9 0.00 3.3472 3
906 HB CP1 N CP3 9 0.00 0.4184 3
907 HB CP1 NP CP3 9 0.00 0.33472 3
908 HB CT1 NH1 C 9 0.00 0.0 1
909 HB CT1 NH1 H 9 0.00 0.0 1
910 HB CT2 NH1 C 9 0.00 0.0 1
911 HB CT2 NH1 H 9 0.00 0.0 1
912 HB CT3 NH1 C 9 0.00 0.0 1
913 HB CT3 NH1 H 9 0.00 0.0 1
914 HC NH2 CT2 CT2 9 0.00 0.46024 3
915 HC NH2 CT2 HA 9 0.00 0.46024 3
916 HC NH2 CT2 HB 9 0.00 0.46024 3
917 HC NH2 CT2 CD 9 0.00 0.46024 3
918 HC NP CP1 C 9 0.00 0.33472 3
919 HC NP CP1 CC 9 0.00 0.33472 3
920 HC NP CP1 CD 9 0.00 0.33472 3
921 HC NP CP1 CP2 9 0.00 0.33472 3
922 HC NP CP1 HB 9 0.00 0.33472 3
923 HC NP CP3 CP2 9 0.00 0.33472 3
924 HC NP CP3 HA 9 0.00 0.33472 3
925 HP CA CA CA 9 180.00 17.5728 2
926 HP CA CA CPT 9 180.00 12.552 2
927 HP CA CA CT2 9 180.00 17.5728 2
928 HP CA CA CT3 9 180.00 17.5728 2
929 HP CA CA HP 9 180.00 10.0416 2
930 HP CA CPT CPT 9 180.00 12.552 2
931 HP CA CPT CY 9 180.00 12.552 2
932 HP CA CY CPT 9 180.00 8.368 2
933 HP CA CY CT2 9 180.00 5.0208 2
934 HP CA NY CPT 9 180.00 8.368 2
935 HP CA NY H 9 180.00 1.6736 2
936 HP CY CA HP 9 180.00 4.184 2
937 HP CY CPT CA 9 180.00 11.7152 2
938 HP CY CPT CPT 9 180.00 11.7152 2
939 HR1 CPH1 CPH1 CT2 9 180.00 4.184 2
940 HR1 CPH1 CPH1 CT3 9 180.00 4.184 2
941 HR1 CPH1 CPH1 HR1 9 180.00 4.184 2
942 HR1 CPH1 NR3 CPH2 9 180.00 10.46 2
943 HR1 CPH1 NR3 H 9 180.00 12.552 2
944 HR1 CPH2 NR1 CPH1 9 180.00 12.552 2
945 HR1 CPH2 NR1 H 9 180.00 4.184 2
946 HR1 CPH2 NR2 CPH1 9 180.00 12.552 2
947 HR2 CPH2 NR3 CPH1 9 180.00 12.552 2
948 HR2 CPH2 NR3 H 9 180.00 0.0 2
949 HR3 CPH1 CPH1 CT2 9 180.00 8.368 2
950 HR3 CPH1 CPH1 CT3 9 180.00 8.368 2
951 HR3 CPH1 CPH1 HR3 9 180.00 8.368 2
952 HR3 CPH1 NR1 CPH2 9 180.00 12.552 2
953 HR3 CPH1 NR1 H 9 180.00 4.184 2
954 HR3 CPH1 NR2 CPH2 9 180.00 12.552 2
955 HS S CT2 CT1 9 0.00 1.00416 1
956 HS S CT2 CT1 9 0.00 0.6276 2
957 HS S CT2 CT1 9 0.00 1.12968 3
958 HS S CT2 CT3 9 0.00 1.00416 1
959 HS S CT2 CT3 9 0.00 0.6276 2
960 HS S CT2 CT3 9 0.00 1.12968 3
961 HS S CT2 HA 9 0.00 0.8368 3
962 HS S CT3 HA 9 0.00 0.8368 3
963 N C CP1 CP2 9 0.00 1.6736 1
964 N C CP1 CP2 9 0.00 2.5104 2
965 N C CP1 HB 9 180.00 1.6736 1
966 N C CP1 HB 9 0.00 2.5104 2
967 N C CP1 N 9 0.00 1.2552 1
968 N C CP1 N 9 0.00 -1.2552 4
969 N C CT1 CT1 9 0.00 0.0 1
970 N C CT1 CT2 9 0.00 0.0 1
971 N C CT1 CT3 9 0.00 0.0 1
972 N C CT1 HB 9 0.00 0.0 1
973 N C CT2 HB 9 0.00 0.0 1
974 N C CT3 HA 9 0.00 0.0 1
975 N CT1 CT2 CA 9 0.00 0.16736 3
976 NH1 C CP1 CP2 9 0.00 1.6736 1
977 NH1 C CP1 CP2 9 0.00 2.5104 2
978 NH1 C CP1 HB 9 180.00 1.6736 1
979 NH1 C CP1 HB 9 0.00 2.5104 2
980 NH1 C CP1 N 9 0.00 1.2552 1
981 NH1 C CP1 N 9 0.00 -1.2552 4
982 NH1 C CT1 CT1 9 0.00 0.0 1
983 NH1 C CT1 CT2 9 0.00 0.0 1
984 NH1 C CT1 CT3 9 0.00 0.0 1
985 NH1 C CT1 HB 9 0.00 0.0 1
986 NH1 C CT1 NH1 9 0.00 2.5104 1
987 NH1 C CT2 CT2 9 0.00 0.0 1
988 NH1 C CT2 HA 9 0.00 0.0 3
989 NH1 C CT2 HB 9 0.00 0.0 1
990 NH1 C CT2 NH1 9 0.00 2.5104 1
991 NH1 C CT3 HA 9 0.00 0.0 3
992 NH1 CT1 C N 9 0.00 1.6736 1
993 NH1 CT2 C N 9 0.00 1.6736 1
994 NH2 CC CP1 CP2 9 0.00 1.6736 1
995 NH2 CC CP1 CP2 9 0.00 2.5104 2
996 NH2 CC CP1 HB 9 180.00 1.6736 1
997 NH2 CC CP1 HB 9 0.00 2.5104 2
998 NH2 CC CP1 N 9 0.00 1.2552 1
999 NH2 CC CP1 N 9 0.00 -1.2552 4
1000 NH2 CC CT2 HA 9 180.00 0.0 3
1001 NH3 CT1 C N 9 0.00 1.6736 1
1002 NH3 CT1 C NH1 9 0.00 2.5104 1
1003 NH3 CT1 CC NH2 9 0.00 1.6736 1
1004 NH3 CT2 C N 9 0.00 1.6736 1
1005 NH3 CT2 C NH1 9 0.00 1.6736 1
1006 NH3 CT2 CC NH2 9 0.00 1.6736 1
1007 NP CP1 C N 9 0.00 1.2552 1
1008 NP CP1 C NH1 9 0.00 1.2552 1
1009 NP CP1 CC NH2 9 0.00 1.2552 1
1010 NR1 CPH1 CPH1 CT2 9 180.00 12.552 2
1011 NR1 CPH1 CPH1 CT3 9 180.00 12.552 2
1012 NR1 CPH1 CPH1 HR3 9 180.00 12.552 2
1013 NR1 CPH1 CT2 CT1 9 0.00 0.79496 3
1014 NR1 CPH1 CT2 CT2 9 0.00 0.79496 3
1015 NR1 CPH1 CT2 CT3 9 0.00 0.79496 3
1016 NR1 CPH1 CT2 HA 9 0.00 0.79496 3
1017 NR1 CPH1 CT3 HA 9 0.00 0.79496 3
1018 NR1 CPH2 NR2 CPH1 9 180.00 58.576 2
1019 NR2 CPH1 CPH1 CT2 9 180.00 12.552 2
1020 NR2 CPH1 CPH1 CT3 9 180.00 12.552 2
1021 NR2 CPH1 CPH1 HR3 9 180.00 12.552 2
1022 NR2 CPH1 CPH1 NR1 9 180.00 58.576 2
1023 NR2 CPH1 CT2 CT1 9 0.00 0.79496 3
1024 NR2 CPH1 CT2 CT2 9 0.00 0.79496 3
1025 NR2 CPH1 CT2 CT3 9 0.00 0.79496 3
1026 NR2 CPH1 CT2 HA 9 0.00 0.79496 3
1027 NR2 CPH1 CT3 HA 9 0.00 0.79496 3
1028 NR2 CPH2 NR1 CPH1 9 180.00 58.576 2
1029 NR2 CPH2 NR1 H 9 180.00 4.184 2
1030 NR3 CPH1 CPH1 CT2 9 180.00 10.46 2
1031 NR3 CPH1 CPH1 CT3 9 180.00 10.46 2
1032 NR3 CPH1 CPH1 HR1 9 180.00 10.46 2
1033 NR3 CPH1 CPH1 NR3 9 180.00 50.208 2
1034 NR3 CPH1 CT2 CT1 9 0.00 0.79496 3
1035 NR3 CPH1 CT2 CT2 9 0.00 0.79496 3
1036 NR3 CPH1 CT2 CT3 9 0.00 0.79496 3
1037 NR3 CPH1 CT2 HA 9 0.00 0.79496 3
1038 NR3 CPH1 CT3 HA 9 0.00 0.79496 3
1039 NR3 CPH2 NR3 CPH1 9 180.00 50.208 2
1040 NR3 CPH2 NR3 H 9 180.00 5.8576 2
1041 NY CA CY CPT 9 180.00 16.736 2
1042 NY CA CY CT2 9 180.00 14.644 2
1043 NY CA CY HA 9 180.00 14.644 2
1044 NY CA CY HP 9 180.00 14.644 2
1045 NY CPT CA CA 9 180.00 11.7152 2
1046 NY CPT CA HA 9 180.00 16.736 2
1047 NY CPT CA HP 9 180.00 12.552 2
1048 NY CPT CPT CA 9 180.00 41.84 2
1049 NY CPT CPT CY 9 180.00 20.92 2
1050 O C CP1 CP2 9 180.00 1.6736 1
1051 O C CP1 CP2 9 0.00 2.5104 2
1052 O C CP1 HB 9 0.00 1.6736 1
1053 O C CP1 HB 9 0.00 2.5104 2
1054 O C CP1 N 9 0.00 -1.2552 4
1055 O C CT1 CT1 9 0.00 5.8576 1
1056 O C CT1 CT2 9 0.00 5.8576 1
1057 O C CT1 CT3 9 0.00 5.8576 1
1058 O C CT1 HB 9 0.00 0.0 1
1059 O C CT1 NH1 9 0.00 0.0 1
1060 O C CT1 NH3 9 0.00 0.0 1
1061 O C CT2 CT2 9 0.00 5.8576 1
1062 O C CT2 HA 9 180.00 0.0 3
1063 O C CT2 HB 9 0.00 0.0 1
1064 O C CT2 NH1 9 0.00 0.0 1
1065 O C CT2 NH3 9 0.00 0.0 1
1066 O C CT3 HA 9 180.00 0.0 3
1067 O C N CP1 9 180.00 11.506 2
1068 O C N CP1 9 0.00 1.2552 4
1069 O C N CP3 9 180.00 11.506 2
1070 O C N CP3 9 0.00 1.2552 4
1071 O C NH1 CT1 9 180.00 10.46 2
1072 O C NH1 CT2 9 180.00 10.46 2
1073 O C NH1 CT3 9 180.00 10.46 2
1074 O C NH1 H 9 180.00 10.46 2
1075 O CC CP1 CP2 9 180.00 1.6736 1
1076 O CC CP1 CP2 9 0.00 2.5104 2
1077 O CC CP1 HB 9 0.00 1.6736 1
1078 O CC CP1 HB 9 0.00 2.5104 2
1079 O CC CP1 N 9 0.00 -1.2552 4
1080 O CC CT2 HA 9 180.00 0.0 3
1081 O CC NH2 H 9 180.00 5.8576 2
1082 OB CD OS CT2 9 180.00 4.03756 1
1083 OB CD OS CT2 9 180.00 16.1084 2
1084 OB CD OS CT3 9 180.00 4.03756 1
1085 OB CD OS CT3 9 180.00 16.1084 2
1086 OC CA CA CA 9 180.00 12.9704 2
1087 OC CA CA HP 9 180.00 17.5728 2
1088 OC CC CP1 CP2 9 0.00 0.66944 3
1089 OC CC CP1 HB 9 0.00 0.66944 3
1090 OC CC CP1 N 9 0.00 0.66944 3
1091 OC CC CP1 NP 9 0.00 0.66944 3
1092 OC CC CT1 NH3 9 180.00 13.3888 2
1093 OC CC CT2 NH3 9 180.00 13.3888 2
1094 OH1 CA CA CA 9 180.00 12.9704 2
1095 OH1 CA CA HP 9 180.00 17.5728 2
1096 S CT2 CT2 HA 9 0.00 0.04184 3
1097 SM CT2 CT2 HA 9 0.00 0.04184 3
1098 SM SM CT2 CT1 9 0.00 1.29704 3
1099 SM SM CT2 CT2 9 0.00 1.29704 3
1100 SM SM CT2 HA 9 0.00 0.661072 3
1101 SM SM CT3 HA 9 0.00 0.661072 3
1102 SS CS CT3 HA 9 0.00 0.6276 3
1103 OBL CL CTL2 HAL2 9 180.00 0.0 6
1104 OBL CL CTL3 HAL3 9 180.00 0.0 6
1105 OSL CL CTL2 HAL2 9 180.00 0.0 6
1106 OSL CL CTL3 HAL3 9 180.00 0.0 6
1107 OBL CL OSL CTL1 9 180.00 4.03756 1
1108 OBL CL OSL CTL1 9 180.00 16.1084 2
1109 OBL CL OSL CTL2 9 180.00 4.03756 1
1110 OBL CL OSL CTL2 9 180.00 16.1084 2
1111 OBL CL OSL CTL3 9 180.00 4.03756 1
1112 OBL CL OSL CTL3 9 180.00 16.1084 2
1113 HAL2 CTL2 CL OHL 9 180.00 0.0 6
1114 HAL3 CTL3 CL OHL 9 180.00 0.0 6
1115 OSL PL OSL CTL2 9 180.00 5.0208 1
1116 OSL PL OSL CTL2 9 180.00 0.4184 2
1117 OSL PL OSL CTL2 9 180.00 0.4184 3
1118 O2L PL OSL CTL2 9 0.00 0.4184 3
1119 OSL PL OSL CTL3 9 180.00 5.0208 1
1120 OSL PL OSL CTL3 9 180.00 0.4184 2
1121 OSL PL OSL CTL3 9 180.00 0.4184 3
1122 O2L PL OSL CTL3 9 0.00 0.4184 3
1123 OHL PL OSL CTL2 9 0.00 3.9748 2
1124 OHL PL OSL CTL2 9 0.00 2.092 3
1125 OHL PL OSL CTL3 9 0.00 3.9748 2
1126 OHL PL OSL CTL3 9 0.00 2.092 3
1127 CTL3 CTL2 OSL CL 9 180.00 2.9288 1
1128 CTL2 CTL2 OSL CL 9 180.00 2.9288 1
1129 CTL3 CTL1 OSL CL 9 180.00 2.9288 1
1130 CTL2 CTL1 OSL CL 9 180.00 2.9288 1
1131 CTL1 CTL2 CL OSL 9 180.00 -0.6276 1
1132 CTL1 CTL2 CL OSL 9 180.00 2.21752 2
1133 CTL2 CTL2 CL OSL 9 180.00 -0.6276 1
1134 CTL2 CTL2 CL OSL 9 180.00 2.21752 2
1135 CTL3 CTL2 CL OSL 9 180.00 -0.6276 1
1136 CTL3 CTL2 CL OSL 9 180.00 2.21752 2
1137 NH3L CTL2 CTL2 OHL 9 180.00 2.9288 1
1138 NH3L CTL2 CTL2 OSL 9 180.00 2.9288 1
1139 NTL CTL2 CTL2 OHL 9 180.00 17.9912 1
1140 NTL CTL2 CTL2 OHL 9 180.00 -1.6736 3
1141 NTL CTL2 CTL2 OSL 9 180.00 13.8072 1
1142 NTL CTL2 CTL2 OSL 9 180.00 -1.6736 3
1143 CTL3 CTL2 CTL2 CTL3 9 180.00 0.4184 2
1144 CTL3 CTL2 CTL2 CTL3 9 0.00 0.6276 4
1145 CTL3 CTL2 CTL2 CTL3 9 180.00 0.4184 6
1146 CTL2 CTL2 CTL2 CTL3 9 180.00 0.4184 2
1147 CTL2 CTL2 CTL2 CTL3 9 0.00 0.6276 4
1148 CTL2 CTL2 CTL2 CTL3 9 180.00 0.4184 6
1149 CTL2 CTL2 CTL2 CTL2 9 180.00 0.4184 2
1150 CTL2 CTL2 CTL2 CTL2 9 0.00 0.6276 4
1151 CTL2 CTL2 CTL2 CTL2 9 180.00 0.4184 6
1152 HAL3 CTL3 OSL SL 9 0.00 0.0 3
1153 CTL2 OSL SL O2L 9 0.00 0.0 3
1154 CTL3 OSL SL O2L 9 0.00 0.0 3
1155 HEL1 CEL1 CEL1 HEL1 9 180.00 4.184 2
1156 CTL3 CEL1 CEL1 HEL1 9 180.00 4.184 2
1157 CTL2 CEL1 CEL2 HEL2 9 180.00 21.7568 2
1158 CTL3 CEL1 CEL2 HEL2 9 180.00 21.7568 2
1159 HEL1 CEL1 CEL2 HEL2 9 180.00 21.7568 2
1160 CEL1 CEL1 CTL2 HAL2 9 0.00 0.12552 3
1161 CEL1 CEL1 CTL3 HAL3 9 0.00 0.12552 3
1162 CEL1 CEL1 CTL2 CTL2 9 180.00 2.092 1
1163 CEL1 CEL1 CTL2 CTL2 9 180.00 5.4392 3
1164 CEL1 CEL1 CTL2 CTL3 9 180.00 2.092 1
1165 CEL1 CEL1 CTL2 CTL3 9 180.00 5.4392 3
1166 CEL2 CEL1 CTL2 CTL2 9 180.00 2.092 1
1167 CEL2 CEL1 CTL2 CTL2 9 180.00 5.4392 3
1168 CEL2 CEL1 CTL2 CTL3 9 180.00 2.092 1
1169 CEL2 CEL1 CTL2 CTL3 9 180.00 5.4392 3
1170 CEL2 CEL1 CTL2 HAL2 9 0.00 0.50208 3
1171 CEL2 CEL1 CTL3 HAL3 9 180.00 0.2092 3
1172 HEL1 CEL1 CTL2 CTL2 9 0.00 0.50208 3
1173 HEL1 CEL1 CTL2 CTL3 9 0.00 0.50208 3
1174 HEL1 CEL1 CTL2 HAL2 9 0.00 0.0 3
1175 HEL1 CEL1 CTL3 HAL3 9 0.00 0.0 3
1176 CEL2 CEL1 CTL2 CEL1 9 180.00 5.0208 1
1177 CEL2 CEL1 CTL2 CEL1 9 180.00 1.6736 2
1178 CEL2 CEL1 CTL2 CEL1 9 180.00 5.4392 3
1179 CEL1 CTL2 CEL1 HEL1 9 0.00 0.0 2
1180 CEL1 CTL2 CEL1 HEL1 9 0.00 0.0 3
1181 CEL1 CEL1 CTL2 CEL1 9 180.00 4.184 1
1182 CEL1 CEL1 CTL2 CEL1 9 0.00 0.4184 2
1183 CEL1 CEL1 CTL2 CEL1 9 180.00 1.2552 3
1184 CEL1 CEL1 CTL2 CEL1 9 0.00 0.8368 4
1185 CTL3 CTL2 CTL2 CL 9 180.00 0.87864 1
1186 CTL3 CTL2 CTL2 CL 9 0.00 1.63176 2
1187 CTL3 CTL2 CTL2 CL 9 180.00 1.4644 3
1188 CTL3 CTL2 CTL2 CL 9 0.00 0.46024 4
1189 CTL3 CTL2 CTL2 CL 9 180.00 0.37656 6
1190 CTL2 CTL2 CTL2 CL 9 180.00 0.87864 1
1191 CTL2 CTL2 CTL2 CL 9 0.00 1.63176 2
1192 CTL2 CTL2 CTL2 CL 9 180.00 1.4644 3
1193 CTL2 CTL2 CTL2 CL 9 0.00 0.46024 4
1194 CTL2 CTL2 CTL2 CL 9 180.00 0.37656 6
1195 ; ### for COOH terminal
1196 CP3 N CP1 CD 9 0.00 0.4184 3
1197 ; ### for NH2 terminal
1198 H NH2 CT1 C 9 0.00 0.0 1
1199 H NH2 CT1 CT1 9 0.00 0 1 ; from H-NH1-CT1-CT1
1200 H NH2 CT1 CT2 9 0.00 0.46024 3 ; correct?
1201 H NH2 CT1 CT3 9 0.00 0.0 1
1202 H NH2 CT1 HB 9 0.00 0.46024 3
1203 NH2 CT1 C O 9 0.00 0.0 1
1204 NH2 CT1 C NH1 9 0.00 2.5104 1 ; from NH1-C-CT1-NH1 and NH3-CT1-C-NH1
1205 NH2 CT1 C N 9 0.00 1.6736 1 ; from NH1-CT2-C-N and NH3-CT1-C-N
1206 ; ### for GLY-NH2 terminal
1207 H NH2 CT2 HB 9 0.00 0.46024 3 ; from H-NH2-CT1-HB
1208 H NH2 CT2 C 9 0.00 0.0 1 ; from H-NH2-CT1-C
1209 NH2 CT2 C O 9 0.00 0.0 1 ; from NH2-CT1-C-O
1210 NH2 CT2 C NH1 9 0.00 2.5104 1 ; from NH1-C-CT1-NH1 and NH3-CT1-C-NH1
1211 NH2 CT2 C N 9 0.00 1.6736 1 ; from NH1-CT2-C-N and NH3-CT1-C-N
1212 ; ###
1213 X FE SS X 9 0.00 0.0 4
1214 X CS SS X 9 0.20 0.0 3
1215 X C NC2 X 9 180.00 9.414 2
1216 X CD OH1 X 9 180.00 8.5772 2
1217 X CD OS X 9 180.00 8.5772 2
1218 X CE1 CE1 X 9 0.00 0.6276 1
1219 X CE1 CE1 X 9 180.00 35.564 2
1220 X CE2 CE2 X 9 180.00 20.5016 2
1221 X CP1 C X 9 180.00 0.0 6
1222 X CP1 CC X 9 180.00 0.0 6
1223 X CP1 CD X 9 180.00 0.0 6
1224 X CP1 CP2 X 9 0.00 0.58576 3
1225 X CP2 CP2 X 9 0.00 0.66944 3
1226 X CP3 CP2 X 9 0.00 0.58576 3
1227 X CPA CPB X 9 0.00 0.0 2
1228 X CPA CPM X 9 0.00 0.0 2
1229 X CPB CE1 X 9 180.00 12.552 2
1230 X CPB CPB X 9 0.00 0.0 2
1231 X CPB CT2 X 9 0.00 0.0 6
1232 X CPB CT3 X 9 0.00 0.0 6
1233 X CPT CPT X 9 180.00 0.0 2
1234 X CT1 CC X 9 180.00 0.2092 6
1235 X CT1 CD X 9 180.00 0.0 6
1236 X CT1 CT1 X 9 0.00 0.8368 3
1237 X CT1 CT2 X 9 0.00 0.8368 3
1238 X CT1 CT3 X 9 0.00 0.8368 3
1239 X CT1 NH3 X 9 0.00 0.4184 3
1240 X CT1 OH1 X 9 0.00 0.58576 3
1241 X CT1 OS X 9 0.00 -0.4184 3
1242 X CT2 CA X 9 0.00 0.0 6
1243 X CT2 CC X 9 180.00 0.2092 6
1244 X CT2 CD X 9 180.00 0.0 6
1245 X CT2 CT2 X 9 0.00 0.81588 3
1246 X CT2 CT3 X 9 0.00 0.66944 3
1247 X CT2 NC2 X 9 180.00 0.0 6
1248 X CT2 NH3 X 9 0.00 0.4184 3
1249 X CT2 OH1 X 9 0.00 0.58576 3
1250 X CT2 OS X 9 0.00 -0.4184 3
1251 X CT3 CA X 9 0.00 0.0 6
1252 X CT3 CC X 9 180.00 0.2092 6
1253 X CT3 CD X 9 180.00 0.0 6
1254 X CT3 CT3 X 9 0.00 0.64852 3
1255 X CT3 NC2 X 9 180.00 0.0 6
1256 X CT3 NH2 X 9 0.00 0.46024 3
1257 X CT3 NH3 X 9 0.00 0.37656 3
1258 X CT3 OH1 X 9 0.00 0.58576 3
1259 X CT3 OS X 9 0.00 -0.4184 3
1260 X FE CM X 9 0.00 0.2092 4
1261 X FE NPH X 9 0.00 0.0 2
1262 ; ### For Heme bound to HSD
1263 ; Charmm patch PHEM defines only one dihedral term: 1CD2 1NE2 2FE 2NA
1264 ; (1 = HSD, 2 = HEME)
1265 ; In gromacs we cannot differentiate between NA, NB, NC, and ND of the heme.
1266 ; (values cannot be attributed in the rtp file for dihedrals involving atoms
1267 ; from other residues)
1268 ; So we divide the original force constant (0.2092) by four.
1269 NPH FE NR2 CPH1 9 0.00 0.0 4 ; This one is always zero.
1270 NPH FE NR2 CPH2 9 0.00 0.0523 4 ; This is X-FE-NR2-X from charmm
1271 FE NR2 CPH1 X 9 0.00 0.0 1
1272 FE NR2 CPH2 X 9 0.00 0.0 1
1273 ; ### For Heme bound to O2 or CO, we dont have to do this trick, because the force constant is 0.0
1274 X FE OM X 9 0.00 0.0 4
1275 OM FE NR2 X 9 0.00 0.0 1
1276 CM FE NR2 X 9 0.00 0.0 1
1277 ; ###
1278 X NPH CPA X 9 0.00 0.0 2
1279 X CTL1 OHL X 9 0.00 0.58576 3
1280 X CTL2 OHL X 9 0.00 0.58576 3
1281 X CTL3 OHL X 9 0.00 0.58576 3
1282 X CL OSL X 9 180.00 8.5772 2
1283 X CTL2 CL X 9 180.00 0.2092 6
1284 X CTL3 CL X 9 180.00 0.2092 6
1285 X CL OHL X 9 180.00 8.5772 2
1286 X OHL PL X 9 0.00 1.2552 3
1287 X CTL1 OSL X 9 0.00 0.0 3
1288 X CTL2 OSL X 9 0.00 0.0 3
1289 X CTL3 OSL X 9 0.00 0.0 3
1290 X CTL2 NTL X 9 0.00 1.08784 3
1291 X CTL5 NTL X 9 0.00 0.96232 3
1292 X CTL2 NH3L X 9 0.00 0.4184 3
1293 X CTL1 CTL1 X 9 0.00 0.8368 3
1294 X CTL1 CTL2 X 9 0.00 0.8368 3
1295 X CTL1 CTL3 X 9 0.00 0.8368 3
1296 X CTL2 CTL2 X 9 0.00 0.79496 3
1297 X CTL2 CTL3 X 9 0.00 0.66944 3
1298 X CTL3 CTL3 X 9 0.00 0.63806 3
1299 X CEL1 CEL1 X 9 0.00 0.6276 1
1300 X CEL1 CEL1 X 9 180.00 35.564 2
1301 X CEL2 CEL2 X 9 180.00 20.5016 2
1303 [ dihedraltypes ]
1304 ; i j k l func q0 cq
1305 CPB CPA NPH CPA 2 0.0000 174.0544
1306 HA CPA CPA CPM 2 0.0000 246.0192
1307 HE2 HE2 CE2 CE2 2 0.00 25.104
1308 HR1 NR1 NR2 CPH2 2 0.0000 4.184
1309 HR1 NR2 NR1 CPH2 2 0.0000 4.184
1310 HR3 CPH1 NR1 CPH1 2 0.0000 4.184
1311 HR3 CPH1 NR2 CPH1 2 0.0000 4.184
1312 HR3 CPH1 NR3 CPH1 2 0.0000 8.368
1313 HR3 NR1 CPH1 CPH1 2 0.0000 4.184
1314 HR3 NR2 CPH1 CPH1 2 0.0000 4.184
1315 N C CP1 CP3 2 0.0000 0.0
1316 NPH CPA CPA FE 2 0.0000 1149.7632
1317 NPH CPA CPB CPB 2 0.0000 339.7408
1318 NPH CPA CPM CPA 2 0.0000 153.1344
1319 NPH CPM CPB CPA 2 0.0000 273.6336
1320 NR1 CPH1 CPH2 H 2 0.0000 3.7656
1321 NR1 CPH2 CPH1 H 2 0.0000 3.7656
1322 NR3 CPH1 CPH2 H 2 0.0000 10.0416
1323 NR3 CPH2 CPH1 H 2 0.0000 10.0416
1324 NY CA CY CPT 2 0.0000 836.8
1325 O CP1 NH2 CC 2 0.0000 376.56
1326 O CT1 NH2 CC 2 0.0000 376.56
1327 O CT2 NH2 CC 2 0.0000 376.56
1328 O CT3 NH2 CC 2 0.0000 376.56
1329 O HA NH2 CC 2 0.0000 376.56
1330 O N CT2 CC 2 0.0000 1004.16
1331 O NH2 CP1 CC 2 0.0000 376.56
1332 O NH2 CT1 CC 2 0.0000 376.56
1333 O NH2 CT2 CC 2 0.0000 376.56
1334 O NH2 CT3 CC 2 0.0000 376.56
1335 O NH2 HA CC 2 0.0000 376.56
1336 HEL2 HEL2 CEL2 CEL2 2 0.00 25.104
1337 CPB X X CE1 2 0.0000 753.12
1338 CT2 X X CPB 2 0.0000 753.12
1339 CT3 X X CPB 2 0.0000 753.12
1340 NC2 X X C 2 0.0000 334.72
1341 NH1 X X H 2 0.0000 167.36
1342 NH2 X X H 2 0.0000 33.472
1343 O X X C 2 0.0000 1004.16
1344 OB X X CD 2 0.0000 836.8
1345 OC X X CC 2 0.0000 803.328
1346 CC X X CT1 2 0.0000 803.328
1347 CC X X CT2 2 0.0000 803.328
1348 CC X X CT3 2 0.0000 803.328
1349 OBL X X CL 2 0.00 836.8
1350 OCL X X CL 2 0.00 803.328