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improper_common.pdb@ 1ca493a

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Candidate_v1.7.0 stable

Last change on this file since 1ca493a was 16c6f7, checked in by Frederik Heber <heber@…>, 9 years ago

TESTFIX: Recreated fragmentation results and homology containers for all associated fragmentation and potential tests.

TESTS: added way how to create .dat files for all fitting regression tests.
TESTFIX: Removed again all XFAILs from tests parsing fragmentation results or homologies.
TESTFIX: needed to slightly modify fitted potential values and charges.

Property mode set to 100644

File size: 14.8 KB

Line
1	REMARK created by molecuilder on Thu Oct 20 23:56:44 2016, time step 0
2	ATOM 1 H01 0non 01 5.814 6.410 5.000 0.00 0.00 H 0
3	ATOM 2 H02 0non 01 6.628 5.000 5.000 0.00 0.00 H 0
4	ATOM 3 N01 0non 01 5.814 5.470 5.388 0.00 0.00 N 0
5	ATOM 4 H03 0non 01 5.000 5.000 5.000 0.00 0.00 H 0
6	CONECT 1 3
7	CONECT 2 3
8	CONECT 3 1 2 4
9	CONECT 4 3
10	END
11	REMARK created by molecuilder on Thu Oct 20 23:56:45 2016, time step 0
12	ATOM 1 H01 0non 01 5.814 6.410 5.000 0.00 0.00 H 0
13	ATOM 2 H02 0non 01 6.628 5.000 5.000 0.00 0.00 H 0
14	ATOM 3 N01 0non 01 5.814 5.470 5.388 0.00 0.00 N 0
15	ATOM 4 H03 0non 01 5.000 5.000 5.000 0.00 0.00 H 0
16	CONECT 1 3
17	CONECT 2 3
18	CONECT 3 1 2 4
19	CONECT 4 3
20	END
21	REMARK created by molecuilder on Thu Oct 20 23:56:43 2016, time step 0
22	ATOM 1 H01 0non 01 5.814 6.410 5.000 0.00 0.00 H 0
23	ATOM 2 H02 0non 01 6.628 5.000 5.000 0.00 0.00 H 0
24	ATOM 3 N01 0non 01 5.814 5.470 5.388 0.00 0.00 N 0
25	ATOM 4 H03 0non 01 5.000 5.000 5.000 0.00 0.00 H 0
26	CONECT 1 3
27	CONECT 2 3
28	CONECT 3 1 2 4
29	CONECT 4 3
30	END
31	REMARK created by molecuilder on Thu Oct 20 23:56:44 2016, time step 0
32	ATOM 1 H01 0non 01 5.814 6.410 5.000 0.00 0.00 H 0
33	ATOM 2 H02 0non 01 6.628 5.000 5.000 0.00 0.00 H 0
34	ATOM 3 N01 0non 01 5.814 5.470 5.388 0.00 0.00 N 0
35	ATOM 4 H03 0non 01 5.000 5.000 5.000 0.00 0.00 H 0
36	CONECT 1 3
37	CONECT 2 3
38	CONECT 3 1 2 4
39	CONECT 4 3
40	END
41	REMARK created by molecuilder on Thu Oct 20 23:56:45 2016, time step 0
42	ATOM 1 H01 0non 01 5.814 6.410 5.000 0.00 0.00 H 0
43	ATOM 2 H02 0non 01 6.628 5.000 5.000 0.00 0.00 H 0
44	ATOM 3 N01 0non 01 5.814 5.470 5.388 0.00 0.00 N 0
45	ATOM 4 H03 0non 01 5.000 5.000 5.000 0.00 0.00 H 0
46	CONECT 1 3
47	CONECT 2 3
48	CONECT 3 1 2 4
49	CONECT 4 3
50	END
51	REMARK created by molecuilder on Thu Oct 20 23:56:42 2016, time step 0
52	ATOM 1 H01 0non 01 5.814 6.410 5.000 0.00 0.00 H 0
53	ATOM 2 H02 0non 01 6.628 5.000 5.000 0.00 0.00 H 0
54	ATOM 3 N01 0non 01 5.814 5.470 5.388 0.00 0.00 N 0
55	ATOM 4 H03 0non 01 5.000 5.000 5.000 0.00 0.00 H 0
56	CONECT 1 3
57	CONECT 2 3
58	CONECT 3 1 2 4
59	CONECT 4 3
60	END
61	REMARK created by molecuilder on Thu Oct 20 23:56:43 2016, time step 0
62	ATOM 1 H01 0non 01 5.814 6.410 5.000 0.00 0.00 H 0
63	ATOM 2 H02 0non 01 6.628 5.000 5.000 0.00 0.00 H 0
64	ATOM 3 N01 0non 01 5.814 5.470 5.388 0.00 0.00 N 0
65	ATOM 4 H03 0non 01 5.000 5.000 5.000 0.00 0.00 H 0
66	CONECT 1 3
67	CONECT 2 3
68	CONECT 3 1 2 4
69	CONECT 4 3
70	END
71	REMARK created by molecuilder on Thu Oct 20 23:56:45 2016, time step 0
72	ATOM 1 H01 0non 01 5.814 6.410 5.000 0.00 0.00 H 0
73	ATOM 2 H02 0non 01 6.628 5.000 5.000 0.00 0.00 H 0
74	ATOM 3 N01 0non 01 5.814 5.470 5.388 0.00 0.00 N 0
75	ATOM 4 H03 0non 01 5.000 5.000 5.000 0.00 0.00 H 0
76	CONECT 1 3
77	CONECT 2 3
78	CONECT 3 1 2 4
79	CONECT 4 3
80	END
81	REMARK created by molecuilder on Thu Oct 20 23:56:44 2016, time step 0
82	ATOM 1 H01 0non 01 5.814 6.410 5.000 0.00 0.00 H 0
83	ATOM 2 H02 0non 01 6.628 5.000 5.000 0.00 0.00 H 0
84	ATOM 3 N01 0non 01 5.814 5.470 5.388 0.00 0.00 N 0
85	ATOM 4 H03 0non 01 5.000 5.000 5.000 0.00 0.00 H 0
86	CONECT 1 3
87	CONECT 2 3
88	CONECT 3 1 2 4
89	CONECT 4 3
90	END
91	REMARK created by molecuilder on Thu Oct 20 23:56:45 2016, time step 0
92	ATOM 1 H01 0non 01 5.814 6.410 5.000 0.00 0.00 H 0
93	ATOM 2 H02 0non 01 6.628 5.000 5.000 0.00 0.00 H 0
94	ATOM 3 N01 0non 01 5.814 5.470 5.388 0.00 0.00 N 0
95	ATOM 4 H03 0non 01 5.000 5.000 5.000 0.00 0.00 H 0
96	CONECT 1 3
97	CONECT 2 3
98	CONECT 3 1 2 4
99	CONECT 4 3
100	END
101	REMARK created by molecuilder on Thu Oct 20 23:56:43 2016, time step 0
102	ATOM 1 H01 0non 01 5.814 6.410 5.000 0.00 0.00 H 0
103	ATOM 2 H02 0non 01 6.628 5.000 5.000 0.00 0.00 H 0
104	ATOM 3 N01 0non 01 5.814 5.470 5.388 0.00 0.00 N 0
105	ATOM 4 H03 0non 01 5.000 5.000 5.000 0.00 0.00 H 0
106	CONECT 1 3
107	CONECT 2 3
108	CONECT 3 1 2 4
109	CONECT 4 3
110	END
111	REMARK created by molecuilder on Thu Oct 20 23:56:43 2016, time step 0
112	ATOM 1 H01 0non 01 5.814 6.410 5.000 0.00 0.00 H 0
113	ATOM 2 H02 0non 01 6.628 5.000 5.000 0.00 0.00 H 0
114	ATOM 3 N01 0non 01 5.814 5.470 5.388 0.00 0.00 N 0
115	ATOM 4 H03 0non 01 5.000 5.000 5.000 0.00 0.00 H 0
116	CONECT 1 3
117	CONECT 2 3
118	CONECT 3 1 2 4
119	CONECT 4 3
120	END
121	REMARK created by molecuilder on Thu Oct 20 23:56:44 2016, time step 0
122	ATOM 1 H01 0non 01 5.814 6.410 5.000 0.00 0.00 H 0
123	ATOM 2 H02 0non 01 6.628 5.000 5.000 0.00 0.00 H 0
124	ATOM 3 N01 0non 01 5.814 5.470 5.388 0.00 0.00 N 0
125	ATOM 4 H03 0non 01 5.000 5.000 5.000 0.00 0.00 H 0
126	CONECT 1 3
127	CONECT 2 3
128	CONECT 3 1 2 4
129	CONECT 4 3
130	END
131	REMARK created by molecuilder on Thu Oct 20 23:56:44 2016, time step 0
132	ATOM 1 H01 0non 01 5.814 6.410 5.000 0.00 0.00 H 0
133	ATOM 2 H02 0non 01 6.628 5.000 5.000 0.00 0.00 H 0
134	ATOM 3 N01 0non 01 5.814 5.470 5.388 0.00 0.00 N 0
135	ATOM 4 H03 0non 01 5.000 5.000 5.000 0.00 0.00 H 0
136	CONECT 1 3
137	CONECT 2 3
138	CONECT 3 1 2 4
139	CONECT 4 3
140	END
141	REMARK created by molecuilder on Thu Oct 20 23:56:44 2016, time step 0
142	ATOM 1 H01 0non 01 5.814 6.410 5.000 0.00 0.00 H 0
143	ATOM 2 H02 0non 01 6.628 5.000 5.000 0.00 0.00 H 0
144	ATOM 3 N01 0non 01 5.814 5.470 5.388 0.00 0.00 N 0
145	ATOM 4 H03 0non 01 5.000 5.000 5.000 0.00 0.00 H 0
146	CONECT 1 3
147	CONECT 2 3
148	CONECT 3 1 2 4
149	CONECT 4 3
150	END
151	REMARK created by molecuilder on Thu Oct 20 23:56:45 2016, time step 0
152	ATOM 1 H01 0non 01 5.814 6.410 5.000 0.00 0.00 H 0
153	ATOM 2 H02 0non 01 6.628 5.000 5.000 0.00 0.00 H 0
154	ATOM 3 N01 0non 01 5.814 5.470 5.388 0.00 0.00 N 0
155	ATOM 4 H03 0non 01 5.000 5.000 5.000 0.00 0.00 H 0
156	CONECT 1 3
157	CONECT 2 3
158	CONECT 3 1 2 4
159	CONECT 4 3
160	END
161	REMARK created by molecuilder on Thu Oct 20 23:56:45 2016, time step 0
162	ATOM 1 H01 0non 01 5.814 6.410 5.000 0.00 0.00 H 0
163	ATOM 2 H02 0non 01 6.628 5.000 5.000 0.00 0.00 H 0
164	ATOM 3 N01 0non 01 5.814 5.470 5.388 0.00 0.00 N 0
165	ATOM 4 H03 0non 01 5.000 5.000 5.000 0.00 0.00 H 0
166	CONECT 1 3
167	CONECT 2 3
168	CONECT 3 1 2 4
169	CONECT 4 3
170	END
171	REMARK created by molecuilder on Thu Oct 20 23:56:43 2016, time step 0
172	ATOM 1 H01 0non 01 5.814 6.410 5.000 0.00 0.00 H 0
173	ATOM 2 H02 0non 01 6.628 5.000 5.000 0.00 0.00 H 0
174	ATOM 3 N01 0non 01 5.814 5.470 5.388 0.00 0.00 N 0
175	ATOM 4 H03 0non 01 5.000 5.000 5.000 0.00 0.00 H 0
176	CONECT 1 3
177	CONECT 2 3
178	CONECT 3 1 2 4
179	CONECT 4 3
180	END
181	REMARK created by molecuilder on Thu Oct 20 23:56:45 2016, time step 0
182	ATOM 1 H01 0non 01 5.814 6.410 5.000 0.00 0.00 H 0
183	ATOM 2 H02 0non 01 6.628 5.000 5.000 0.00 0.00 H 0
184	ATOM 3 N01 0non 01 5.814 5.470 5.388 0.00 0.00 N 0
185	ATOM 4 H03 0non 01 5.000 5.000 5.000 0.00 0.00 H 0
186	CONECT 1 3
187	CONECT 2 3
188	CONECT 3 1 2 4
189	CONECT 4 3
190	END
191	REMARK created by molecuilder on Thu Oct 20 23:56:43 2016, time step 0
192	ATOM 1 H01 0non 01 5.814 6.410 5.000 0.00 0.00 H 0
193	ATOM 2 H02 0non 01 6.628 5.000 5.000 0.00 0.00 H 0
194	ATOM 3 N01 0non 01 5.814 5.470 5.388 0.00 0.00 N 0
195	ATOM 4 H03 0non 01 5.000 5.000 5.000 0.00 0.00 H 0
196	CONECT 1 3
197	CONECT 2 3
198	CONECT 3 1 2 4
199	CONECT 4 3
200	END
201	REMARK created by molecuilder on Thu Oct 20 23:56:44 2016, time step 0
202	ATOM 1 H01 0non 01 5.814 6.410 5.000 0.00 0.00 H 0
203	ATOM 2 H02 0non 01 6.628 5.000 5.000 0.00 0.00 H 0
204	ATOM 3 N01 0non 01 5.814 5.470 5.388 0.00 0.00 N 0
205	ATOM 4 H03 0non 01 5.000 5.000 5.000 0.00 0.00 H 0
206	CONECT 1 3
207	CONECT 2 3
208	CONECT 3 1 2 4
209	CONECT 4 3
210	END

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source: tests/regression/Potential/FitPotential/pre/improper_common.pdb@ 1ca493a

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