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improper_common.pdb@ 2eded3e

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Last change on this file since 2eded3e 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

Rev	Line
[16c6f7]	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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