Context Navigation

source: SMMP/lib.lun@ c076b43

Last change on this file since c076b43 was c076b43, checked in by sandipan <sandipan@…>, 16 years ago

Updated version of Lund force field functions

The Lund force field functions were debugged. A new library file
lib.lun was added to describe the geometrical parameters of
protein molecules consistent with the force field. With this
library file defining the bond lengths and bond angles, energy
values calculated with SMMP with the Lund force field can be
directly compared with those calculated with PROFASI.

git-svn-id: svn+ssh://svn.berlios.de/svnroot/repos/smmp/trunk@17 26dc1dd8-5c4e-0410-9ffe-d298b4865968

Property mode set to 100644

File size: 28.3 KB

Line
1	#ala 10 9
2	n 1.330 116.600 3*psi 180. -.356 13 0 2 3 0
3	h 1. 120.000 0. .176 4 1 0 0 0
4	ca 1.460 121.700 1*omg 180. .064 7 1 4 5 9
5	ha 1.080 109.000 -61.698 .02 1 3 0 0 0
6	cb 1.53 110.000 56.472 -.09 7 3 6 7 8
7	hb1 1.0 109.47 4*x1 180. .04 1 5 0 0 0
8	hb2 1.0 109.47 -60. .04 1 5 0 0 0
9	hb3 1.0 109.47 60. .04 1 5 0 0 0
10	c 1.520 111.000 2*phi 180. .45 8 3 -10 0 0
11	o 1.230 121.700 180. -.384 11 -9 0 0 0
12	#arg 24 23
13	n 1.330 116.600 3*psi 180. -.356 13 0 2 3 0
14	h 1. 120.000 0. .176 4 1 0 0 0
15	ca 1.460 121.700 1*omg 180. .064 7 1 4 5 23
16	ha 1.080 109.000 -60.35 .02 1 3 0 0 0
17	cb 1.53 110.000 58.763 -.03 7 3 6 7 8
18	hb1 1.0 108.1 -58.624 .015 1 5 0 0 0
19	hb2 1.0 108.1 58.624 .015 1 5 0 0 0
20	cg 1.52 113.7 4*x1 180. -.03 7 5 9 10 11
21	hg1 1.0 108.8 -58.624 .03 1 8 0 0 0
22	hg2 1.0 108.8 58.624 .03 1 8 0 0 0
23	cd 1.52 111.5 4*x2 180. .12 7 8 12 13 14
24	hd1 1.0 108.8 -58.778 .01 1 11 0 0 0
25	hd2 1.0 108.8 58.778 .01 1 11 0 0 0
26	ne 1.46 111.5 4*x3 180. -.3 13 11 15 16 0
27	he 1. 115.6 0. .23 4 14 0 0 0
28	cz 1.33 124.4 8*x4 180. .58 9 14 -17 -20 0
29	nh1 1.33 120. 17*x5 0. -.39 13 -16 18 19 0
30	hh11 1. 120. 18*x61 180. .28 4 17 0 0 0
31	hh12 1. 120. 0. .28 4 17 0 0 0
32	nh2 1.33 120. 180. -.39 13 -16 21 22 0
33	hh21 1. 120. 18*x62 180. .28 4 20 0 0 0
34	hh22 1. 120. 0. .28 4 20 0 0 0
35	c 1.520 111.000 2*phi 180. .45 8 3 -24 0 0
36	o 1.230 121.700 180. -.384 11 -23 0 0 0
37	#asn 14 13
38	n 1.330 116.600 3*psi 180. -.356 13 0 2 3 0
39	h 1. 120.000 0. .176 4 1 0 0 0
40	ca 1.460 121.700 1*omg 180. .064 7 1 4 5 13
41	ha 1.080 109.000 -58.981 .02 1 3 0 0 0
42	cb 1.53 110.000 60.978 -.12 7 3 6 7 8
43	hb1 1.0 108.4 -58.624 .055 1 5 0 0 0
44	hb2 1.0 108.4 58.624 .055 1 5 0 0 0
45	cg 1.52 112.6 4*x1 180. .46 8 5 -9 10 0
46	od1 1.23 120.9 11*x2 180. -.375 11 -8 0 0 0
47	nd2 1.33 117. 0. -.445 14 8 11 12 0
48	hd21 1. 120. 19*x3 0. .2 4 10 0 0 0
49	hd22 1. 120. 180. .2 4 10 0 0 0
50	c 1.520 111.000 2*phi 180. .45 8 3 -14 0 0
51	o 1.230 121.700 180. -.384 11 -13 0 0 0
52	#asp 12 11
53	n 1.330 116.600 3*psi 180. -.356 13 0 2 3 0
54	h 1. 120.000 0. .176 4 1 0 0 0
55	ca 1.460 121.700 1*omg 180. -.06 7 1 4 5 11
56	ha 1.080 109.000 -58.978 .024 1 3 0 0 0
57	cb 1.53 110.000 60.917 -.17 7 3 6 7 8
58	hb1 1.0 108.2 -58.622 -.02 1 5 0 0 0
59	hb2 1.0 108.2 58.624 -.02 1 5 0 0 0
60	cg 1.52 113.2 4*x1 180. .5 8 5 -9 -10 0
61	od1 1.25 118.6 10*x2 180. -.57 12 -8 0 0 0
62	od2 1.25 118.6 0. -.57 12 -8 0 0 0
63	c 1.520 111.000 2*phi 180. .45 8 3 -12 0 0
64	o 1.230 121.700 180. -.384 11 -11 0 0 0
65	#cys 11 10
66	n 1.330 116.600 3*psi 180. -.356 13 0 2 3 0
67	h 1. 120.000 0. .176 4 1 0 0 0
68	ca 1.460 121.700 1*omg 180. .064 7 1 4 5 10
69	ha 1.080 109.000 -60.68 .02 1 3 0 0 0
70	cb 1.53 110.000 56.329 -.105 7 3 6 7 8
71	hb1 1.0 108.1 -58.778 .055 1 5 0 0 0
72	hb2 1.0 108.1 58.778 .055 1 5 0 0 0
73	sg 1.81 113.4 4*x1 180. .015 16 5 9 0 0
74	hg 1.0 108.0 14*x2 180. .01 6 8 0 0 0
75	c 1.520 111.000 2*phi 180. .45 8 3 -11 0 0
76	o 1.230 121.700 180. -.384 11 -10 0 0 0
77	#gln 17 16
78	n 1.330 116.600 3*psi 180. -.356 13 0 2 3 0
79	h 1. 120.000 0. .176 4 1 0 0 0
80	ca 1.460 121.700 1*omg 180. .064 7 1 4 5 16
81	ha 1.080 109.000 -61.482 .02 1 3 0 0 0
82	cb 1.53 110.000 56.545 -.03 7 3 6 7 8
83	hb1 1.0 108.1 -58.624 .02 1 5 0 0 0
84	hb2 1.0 108.1 58.624 .02 1 5 0 0 0
85	cg 1.52 113.7 4*x1 180. -.11 7 5 9 10 11
86	hg1 1.0 108.4 -58.624 .05 1 8 0 0 0
87	hg2 1.0 108.4 58.624 .05 1 8 0 0 0
88	cd 1.52 112.6 4*x2 180. .47 8 8 -12 13 0
89	oe1 1.23 121.0 11*x3 180. -.38 11 -11 0 0 0
90	ne2 1.33 116.9 0. -.43 14 11 14 15 0
91	he21 1. 120. 19*x4 0. .185 4 13 0 0 0
92	he22 1. 120. 180. .185 4 13 0 0 0
93	c 1.520 111.000 2*phi 180. .45 8 3 -17 0 0
94	o 1.230 121.700 180. -.384 11 -16 0 0 0
95	#glu 15 14
96	n 1.330 116.600 3*psi 180. -.356 13 0 2 3 0
97	h 1. 120.000 0. .176 4 1 0 0 0
98	ca 1.460 121.700 1*omg 180. .064 7 1 4 5 14
99	ha 1.080 109.000 -61.482 .02 1 3 0 0 0
100	cb 1.53 110.000 56.545 -.12 7 3 6 7 8
101	hb1 1.0 108.1 -58.624 .02 1 5 0 0 0
102	hb2 1.0 108.1 58.624 .02 1 5 0 0 0
103	cg 1.52 114.1 4*x1 180. -.17 7 5 9 10 11
104	hg1 1.0 108.2 -58.624 -.04 1 8 0 0 0
105	hg2 1.0 108.2 58.624 -.04 1 8 0 0 0
106	cd 1.52 113.2 4*x2 180. .5 8 8 -12 -13 0
107	oe1 1.25 118.5 10*x3 180. -.57 12 -11 0 0 0
108	oe2 1.25 118.5 0. -.57 12 -11 0 0 0
109	c 1.520 111.000 2*phi 180. .45 8 3 -15 0 0
110	o 1.230 121.700 180. -.384 11 -14 0 0 0
111	#gly 7 6
112	n 1.330 116.600 3*psi 180. -.344 13 0 2 3 0
113	h 1. 120.000 0. .176 4 1 0 0 0
114	ca 1.460 121.700 1*omg 180. -.008 7 1 4 5 6
115	ha1 1.08 109.000 -58.624 .055 1 3 0 0 0
116	ha2 1.08 109.000 58.624 .055 1 3 0 0 0
117	c 1.520 111.000 2*phi 180. .45 8 3 -7 0 0
118	o 1.230 121.700 180. -.384 11 -6 0 0 0
119	#his 17 16
120	n 1.330 116.600 3*psi 180. -.356 13 0 2 3 0
121	h 1. 120.000 0. .176 4 1 0 0 0
122	ca 1.460 121.700 1*omg 180. .064 7 1 4 5 16
123	ha 1.080 109.000 -62.135 .02 1 3 0 0 0
124	cb 1.53 110.000 54.88 -.04 7 3 6 7 8
125	hb1 1.0 108.2 -58.177 .015 1 5 0 0 0
126	hb2 1.0 108.2 58.177 .015 1 5 0 0 0
127	cg 1.52 113.2 4*x1 180. .055 9 5 9 -14 0
128	nd1 1.35 126.0 12*x2 180. -.25 13 8 10 11 0
129	hd1 1. 126.0 0. .15 4 9 0 0 0
130	ce1 1.35 108. 180. .19 9 9 12 -13 0
131	he1 1.0 126. 180. .02 2 11 0 0 0
132	ne2 1.35 108. 0. -.24 15 -11 14 0 0
133	cd2 1.35 108. 0. .08 9 13 -8 15 0
134	hd2 1.0 126. 180. .035 2 14 0 0 0
135	c 1.520 111.000 2*phi 180. .45 8 3 -17 0 0
136	o 1.230 121.700 180. -.384 11 -16 0 0 0
137	#ile 19 18
138	n 1.330 116.600 3*psi 180. -.356 13 0 2 3 0
139	h 1. 120.000 0. .176 4 1 0 0 0
140	ca 1.460 121.700 1*omg 180. .064 7 1 4 5 18
141	ha 1.080 109.000 -62.498 .02 1 3 0 0 0
142	cb 1.53 110.000 54.154 -.005 7 3 6 7 11
143	hb 1.0 109.2 -62.625 .025 1 5 0 0 0
144	cg2 1.53 110.4 54.749 -.075 7 5 8 9 10
145	hg21 1.0 109.47 4*x22 -60. .025 1 7 0 0 0
146	hg22 1.0 109.47 60. .025 1 7 0 0 0
147	hg23 1.0 109.47 180. .025 1 7 0 0 0
148	cg1 1.53 110.4 4*x1 180. -.02 7 5 12 13 14
149	hg11 1.0 108.1 -58.624 .015 1 11 0 0 0
150	hg12 1.0 108.1 58.624 .015 1 11 0 0 0
151	cd1 1.53 113.6 4*x21 180. -.075 7 11 15 16 17
152	hd11 1.0 109.47 4*x31 -60. .025 1 14 0 0 0
153	hd12 1.0 109.47 60. .025 1 14 0 0 0
154	hd13 1.0 109.47 180. .025 1 14 0 0 0
155	c 1.520 111.000 2*phi 180. .45 8 3 -19 0 0
156	o 1.230 121.700 180. -.384 11 -18 0 0 0
157	#leu 19 18
158	n 1.330 116.600 3*psi 180. -.356 13 0 2 3 0
159	h 1. 120.000 0. .176 4 1 0 0 0
160	ca 1.460 121.700 1*omg 180. .064 7 1 4 5 18
161	ha 1.080 109.000 -62.498 .02 1 3 0 0 0
162	cb 1.53 110.000 54.154 -.03 7 3 6 7 8
163	hb1 1.0 107. -57.891 .022 1 5 0 0 0
164	hb2 1.0 107. 57.891 .022 1 5 0 0 0
165	cg 1.53 117.1 4*x1 180. -.011 7 5 9 10 14
166	hg 1.0 109.3 62.625 .025 1 8 0 0 0
167	cd1 1.52 110.1 4*x2 180. -.074 7 8 11 12 13
168	hd11 1.0 109.47 4*x31 -60. .025 1 10 0 0 0
169	hd12 1.0 109.47 60. .025 1 10 0 0 0
170	hd13 1.0 109.47 180. .025 1 10 0 0 0
171	cd2 1.52 110.1 -54.749 -.074 7 8 15 16 17
172	hd21 1.0 109.47 4*x32 -60. .025 1 14 0 0 0
173	hd22 1.0 109.47 60. .025 1 14 0 0 0
174	hd23 1.0 109.47 180. .025 1 14 0 0 0
175	c 1.520 111.000 2*phi 180. .45 8 3 -19 0 0
176	o 1.230 121.700 180. -.384 11 -18 0 0 0
177	#lys 22 21
178	n 1.330 116.600 3*psi 180. -.356 13 0 2 3 0
179	h 1. 120.000 0. .176 4 1 0 0 0
180	ca 1.460 121.700 1*omg 180. .064 7 1 4 5 21
181	ha 1.080 109.000 -62.498 .02 1 3 0 0 0
182	cb 1.53 110.000 54.154 -.03 7 3 6 7 8
183	hb1 1.0 108.1 -58.624 .015 1 5 0 0 0
184	hb2 1.0 108.1 58.624 .015 1 5 0 0 0
185	cg 1.52 113.8 4*x1 180. -.025 7 5 9 10 11
186	hg1 1.0 108.8 -58.624 .02 1 8 0 0 0
187	hg2 1.0 108.8 58.624 .02 1 8 0 0 0
188	cd 1.52 111.6 4*x2 180. -.115 7 8 12 13 14
189	hd1 1.0 108.8 -58.624 .1 1 11 0 0 0
190	hd2 1.0 108.8 58.624 .1 1 11 0 0 0
191	ce 1.52 111.6 4*x3 180. .05 7 11 15 16 17
192	he1 1.0 108.8 -58.701 .12 1 14 0 0 0
193	he2 1.0 108.8 58.701 .12 1 14 0 0 0
194	nz 1.49 111.6 4*x4 180. -.32 13 14 18 19 20
195	hz1 1.0 109.47 7*x5 180. .32 3 17 0 0 0
196	hz2 1.0 109.47 -60. .32 3 17 0 0 0
197	hz3 1.0 109.47 60. .32 3 17 0 0 0
198	c 1.520 111.000 2*phi 180. .45 8 3 -22 0 0
199	o 1.230 121.700 180. -.384 11 -21 0 0 0
200	#met 17 16
201	n 1.330 116.600 3*psi 180. -.356 13 0 2 3 0
202	h 1. 120.000 0. .176 4 1 0 0 0
203	ca 1.460 121.700 1*omg 180. .064 7 1 4 5 16
204	ha 1.080 109.000 -60.996 .02 1 3 0 0 0
205	cb 1.53 110.000 58.986 -.01 7 3 6 7 8
206	hb1 1.0 108.1 -58.624 .03 1 5 0 0 0
207	hb2 1.0 108.1 58.624 .03 1 5 0 0 0
208	cg 1.52 113.5 4*x1 180. -.12 7 5 9 10 11
209	hg1 1.0 108.7 -58.778 .045 1 8 0 0 0
210	hg2 1.0 108.7 58.778 .045 1 8 0 0 0
211	sd 1.810 111.9 4*x2 180. .035 16 8 12 0 0
212	ce 1.79 100.5 13*x3 180. -.19 7 11 13 14 15
213	he1 1.0 109.47 13*x4 -60. .055 1 12 0 0 0
214	he2 1.0 109.47 60. .055 1 12 0 0 0
215	he3 1.0 109.47 180. .055 1 12 0 0 0
216	c 1.520 111.000 2*phi 180. .45 8 3 -17 0 0
217	o 1.230 121.700 180. -.384 11 -16 0 0 0
218	#phe 20 19
219	n 1.330 116.600 3*psi 180. -.356 13 0 2 3 0
220	h 1. 120.000 0. .176 4 1 0 0 0
221	ca 1.460 121.700 1*omg 180. .064 7 1 4 5 19
222	ha 1.080 109.000 -60.574 .02 1 3 0 0 0
223	cb 1.53 110.000 61.182 -.04 7 3 6 7 8
224	hb1 1.0 108.1 -58.177 .025 1 5 0 0 0
225	hb2 1.0 108.1 58.177 .025 1 5 0 0 0
226	cg 1.52 113.7 4*x1 180. .02 9 5 -9 17 0
227	cd1 1.39 120. 12*x2 180. -.015 9 -8 10 11 0
228	hd1 1.0 120. 0. .01 2 9 0 0 0
229	ce1 1.39 120. 180. -.015 9 9 12 -13 0
230	he1 1.0 120. 180. .01 2 11 0 0 0
231	cz 1.39 120. 0. .015 9 -11 14 15 0
232	hz 1.0 120. 180. .005 2 13 0 0 0
233	ce2 1.39 120. 0. -.015 9 13 16 -17 0
234	he2 1.0 120. 180. .01 2 15 0 0 0
235	cd2 1.39 120. 0. -.015 9 -15 18 8 0
236	hd2 1.0 120. 180. .01 2 17 0 0 0
237	c 1.520 111.000 2*phi 180. .45 8 3 -20 0 0
238	o 1.230 121.700 180. -.384 11 -19 0 0 0
239	#pro 14 13
240	n 1.330 116.600 3*psi 180. -.297 13 0 2 10 0
241	ca 1.460 121.700 1*omg 180. .057 7 1 3 4 13
242	ha 1.080 109.000 53.7 .021 1 2 0 0 0
243	cb 1.53 110.000 174.1 -.026 7 2 5 6 7
244	hb1 1.0 111.6 120. .023 1 4 0 0 0
245	hb2 1.0 111.6 -120. .023 1 4 0 0 0
246	cg 1.51 103.3 0.0 -.034 7 4 8 9 10
247	hg1 1.0 109. 120. .025 1 7 0 0 0
248	hg2 1.0 109. -120. .025 1 7 0 0 0
249	cd 1.51 110.8 0.0 .095 18 7 11 12 1
250	hd1 1.0 110.7 120. .005 17 10 0 0 0
251	hd2 1.0 110.7 -120. .005 17 10 0 0 0
252	c 1.520 111.000 -65.0 .456 8 2 -14 0 0
253	o 1.230 121.700 180. -.38 11 -13 0 0 0
254	#ser 11 10
255	n 1.330 116.600 3*psi 180. -.356 13 0 2 3 0
256	h 1. 120.000 0. .176 4 1 0 0 0
257	ca 1.460 121.700 1*omg 180. .064 7 1 4 5 10
258	ha 1.080 109.000 -60.837 .02 1 3 0 0 0
259	cb 1.53 110.000 57.576 .13 7 3 6 7 8
260	hb1 1.0 109.1 -58.473 .02 1 5 0 0 0
261	hb2 1.0 109.1 58.473 .02 1 5 0 0 0
262	og 1.42 110.6 4*x1 180. -.31 10 5 9 0 0
263	hg 1. 108. 5*x2 180. .17 5 8 0 0 0
264	c 1.520 111.000 2*phi 180. .45 8 3 -11 0 0
265	o 1.230 121.700 180. -.384 11 -10 0 0 0
266	#thr 14 13
267	n 1.330 116.600 3*psi 180. -.356 13 0 2 3 0
268	h 1. 120.000 0. .176 4 1 0 0 0
269	ca 1.460 121.700 1*omg 180. .064 7 1 4 5 13
270	ha 1.080 109.000 -63.043 .02 1 3 0 0 0
271	cb 1.53 110.000 55.503 .16 7 3 6 7 9
272	hb 1.0 109.3 -56.998 .015 1 5 0 0 0
273	og1 1.43 108.6 4*x1 180. -.31 10 5 8 0 0
274	hg1 1. 108. 5*x21 180. .17 5 7 0 0 0
275	cg2 1.52 111.5 67.919 -.095 7 5 10 11 12
276	hg21 1.0 109.47 4*x22 60. .03 1 9 0 0 0
277	hg22 1.0 109.47 -60. .03 1 9 0 0 0
278	hg23 1.0 109.47 180. .03 1 9 0 0 0
279	c 1.520 111.000 2*phi 180. .45 8 3 -14 0 0
280	o 1.230 121.700 180. -.384 11 -13 0 0 0
281	#trp 24 23
282	n 1.330 116.600 3*psi 180. -.356 13 0 2 3 0
283	h 1. 120.000 0. .176 4 1 0 0 0
284	ca 1.460 121.700 1*omg 180. .064 7 1 4 5 23
285	ha 1.080 109.000 -61.187 .02 1 3 0 0 0
286	cb 1.53 110.000 55.612 -.03 7 3 6 7 8
287	hb1 1.0 108.1 -58.177 .015 1 5 0 0 0
288	hb2 1.0 108.1 58.177 .015 1 5 0 0 0
289	cg 1.5 113.8 4*x1 180. -.025 9 5 -9 22 0
290	cd1 1.39 126. 12*x2 180. .085 9 -8 10 11 0
291	hd1 1.0 126. 0. .0 2 9 0 0 0
292	ne1 1.39 108. 180. -.28 13 9 12 13 0
293	he1 1. 126. 180. .13 4 11 0 0 0
294	ce2 1.39 108. 0. .15 9 11 14 -22 0
295	cz2 1.39 132.0 180. -.06 9 13 15 -16 0
296	hz2 1.0 120. 0. .03 2 14 0 0 0
297	ch2 1.39 120. 180. -.005 9 -14 17 18 0
298	hh2 1.0 120. 180. .01 2 16 0 0 0
299	cz3 1.39 120. 0. -.02 9 16 19 -20 0
300	hz3 1.0 120. 180. .01 2 18 0 0 0
301	ce3 1.39 120. 0. -.08 9 -18 21 22 0
302	he3 1.0 120. 180. .08 2 20 0 0 0
303	cd2 1.39 120. 0. .005 9 20 8 -13 0
304	c 1.520 111.000 2*phi 180. .45 8 3 -24 0 0
305	o 1.230 121.700 180. -.384 11 -23 0 0 0
306	#tyr 21 20
307	n 1.330 116.600 3*psi 180. -.356 13 0 2 3 0
308	h 1. 120.000 0. .176 4 1 0 0 0
309	ca 1.460 121.700 1*omg 180. .064 7 1 4 5 20
310	ha 1.080 109.000 -60.509 .02 1 3 0 0 0
311	cb 1.53 110.000 61.78 -.04 7 3 6 7 8
312	hb1 1.0 108.1 -58.177 .025 1 5 0 0 0
313	hb2 1.0 108.1 58.177 .025 1 5 0 0 0
314	cg 1.51 113.6 4*x1 180. .02 9 5 -9 18 0
315	cd1 1.39 120. 12*x2 180. -.01 9 -8 10 11 0
316	hd1 1.0 120. 0. .01 2 9 0 0 0
317	ce1 1.39 120. 180. -.06 9 9 12 -13 0
318	he1 1.0 120. 180. .03 2 11 0 0 0
319	cz 1.39 120. 0. .225 9 -11 14 16 0
320	oh 1.38 120.0 180. -.33 10 13 15 0 0
321	hh 1. 108. 15*x6 180. .165 5 14 0 0 0
322	ce2 1.39 120. 0. -.06 9 13 17 -18 0
323	he2 1.0 120. 180. .03 2 16 0 0 0
324	cd2 1.39 120. 0. -.01 9 -16 19 8 0
325	hd2 1.0 120. 180. .01 2 18 0 0 0
326	c 1.520 111.000 2*phi 180. .45 8 3 -21 0 0
327	o 1.230 121.700 180. -.384 11 -20 0 0 0
328	#val 16 15
329	n 1.330 116.600 3*psi 180. -.356 13 0 2 3 0
330	h 1. 120.000 0. .176 4 1 0 0 0
331	ca 1.460 121.700 1*omg 180. .064 7 1 4 5 15
332	ha 1.080 109.000 -62.068 .02 1 3 0 0 0
333	cb 1.53 110.000 55.387 .008 7 3 6 7 11
334	hb 1.0 109.1 61.977 .016 1 5 0 0 0
335	cg1 1.52 110.7 4*x1 180. -.072 7 5 8 9 10
336	hg11 1.0 109.47 4*x21 -60. .025 1 7 0 0 0
337	hg12 1.0 109.47 60. .025 1 7 0 0 0
338	hg13 1.0 109.47 180. .025 1 7 0 0 0
339	cg2 1.52 110.7 -56.046 -.072 7 5 12 13 14
340	hg21 1.0 109.47 4*x22 -60. .025 1 11 0 0 0
341	hg22 1.0 109.47 60. .025 1 11 0 0 0
342	hg23 1.0 109.47 180. .025 1 11 0 0 0
343	c 1.520 111.000 2*phi 180. .45 8 3 -16 0 0
344	o 1.230 121.700 180. -.384 11 -15 0 0 0
345	#ace 6 5
346	ch3 1.46 121.7 180. -.129 7 2 3 4 5
347	h1 1.0 109.471 0. .020 1 1 0 0 0
348	h2 1.0 109.471 -60.001 .020 1 1 0 0 0
349	h3 1.0 109.471 60.001 .020 1 1 0 0 0
350	c 1.520 111.000 180. .455 8 1 -6 0 0
351	o 1.230 121.700 180. -.386 11 -5 0 0 0
352	#nme 6 3
353	n 1.330 116.600 3*psi 180. -.345 13 0 2 3 0
354	h 1. 120.000 0. .163 4 1 0 0 0
355	c 1.520 111.000 1*omg 180. .05 7 1 4 5 6
356	h1 1.0 109.47 2*pht 180. .044 1 3 0 0 0
357	h2 1.0 109.47 -60. .044 1 3 0 0 0
358	h3 1.0 109.47 60. .044 1 3 0 0 0
359	#nh2 3 1
360	n 1.330 116.600 3*psi 180. -.332 14 0 2 3 0
361	h1 1. 112. 6*phi 180. .076 4 1 0 0 0
362	h2 1. 112. -60. .076 4 1 0 0 0
363	#nh3+ 4 1
364	n 1.330 116.600 3*psi 180. -.242 13 0 2 3 4
365	h1 1. 109.47 7*phi 180. .354 3 1 0 0 0
366	h2 1. 109.47 60. .354 3 1 0 0 0
367	h3 1. 109.47 -60. .354 3 1 0 0 0
368	#nh3g 4 1
369	n 1.330 116.600 3*psi 180. -.242 13 0 2 3 4
370	h1 1. 109.47 7*phi 180. .354 3 1 0 0 0
371	h2 1. 109.47 60. .354 3 1 0 0 0
372	h3 1. 109.47 -60. .354 3 1 0 0 0
373	#cooh 4 1
374	c 1.520 111.000 2*phi 180. .517 8 0 -2 3 0
375	o 1.230 121.700 0. -.351 11 -1 0 0 0
376	oxt 1.230 121.700 9*pst 180. -.334 10 1 4 0 0
377	hxt 1. 110. 16*omt 180. .235 5 3 0 0 0
378	#coo- 3 1
379	c 1.520 111.000 2*phi 180. .395 8 0 -2 -3 0
380	o 1.230 121.700 0. -.664 12 -1 0 0 0
381	oxt 1.230 121.700 10*pst 180. -.664 12 -1 0 0 0
382	#goo- 3 1 # only for gly
383	c 1.520 111.000 2*phi 180. .396 8 0 -2 -3 0
384	o 1.230 121.700 0. -.665 12 -1 0 0 0
385	oxt 1.230 121.700 10*pst 180. -.665 12 -1 0 0 0

Note: See TracBrowser for help on using the repository browser.

Download in other formats:

Original Format