1L5B: Chain A TLS Analysis

26 Mar 2010

JobID: TLSMD7771_YeybFuRM

TLSMD Version 1.4.1

1L5B: Chain A TLS Analysis

Chain A Optimization Residual

TLSMD selects the optimal partition of a chain into 1 to 20 TLS groups by minimizing an overall residual function. This plot shows the value of the residual as a function of the number of TLS groups allowed in the partition. Adding additional TLS groups will always make this residual lower, but there is an issue of diminishing returns as you go to larger numbers of groups. The individual TLS segments are analyzed below.

TLS Partition Segment Alignment of Chain A

# of TLS Groups	Segment/Sequence Alignment
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16

# of TLS
Groups

Segment/Sequence Alignment

This plot shows the location along the protein sequence of the optimal TLS group segments, and how those segments align with the optimal TLS group segments as the number of TLS groups used increases.

Summary of Optimal TLS Group Partition using 1 Groups
Full TLS Partition Analysis View with Jmol Animate Screw Displacement with Jmol
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Analysis of TLS Group 1 Chain Segments (overall rmsd_b=4.58 and residual=0.34)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-101	101	770	41.2	8.28	1.00	4.88	30.9	4.17, 0.00, 1.05	41.2	0.81

Summary of Optimal TLS Group Partition using 2 Groups
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Analysis of TLS Group 2 Chain Segments (overall rmsd_b=3.78 and residual=0.23)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-76	76	571	40.3	8.90	1.00	4.43	32.1	4.43, 0.00, 0.00	40.3	0.78
	77-101	25	199	43.7	5.46	1.00	3.24	32.7	7.46, 3.38, 0.00	43.7	0.89

Summary of Optimal TLS Group Partition using 3 Groups
Full TLS Partition Analysis View with Jmol Animate Screw Displacement with Jmol
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Analysis of TLS Group 3 Chain Segments (overall rmsd_b=3.39 and residual=0.19)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-47	47	344	40.7	9.63	1.00	3.40	29.7	8.95, 0.00, 1.60	40.7	0.77
	48-75	28	216	39.9	7.66	1.00	4.18	37.6	3.45, 0.00, 0.00	39.9	0.82
	76-101	26	210	43.2	5.78	1.00	3.68	34.7	0.00, 8.62, 0.00	43.2	0.89

Summary of Optimal TLS Group Partition using 4 Groups
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Analysis of TLS Group 4 Chain Segments (overall rmsd_b=3.09 and residual=0.15)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-20	20	146	38.9	4.42	1.00	2.43	33.5	5.78, 2.19, 0.00	38.9	0.89
	21-62	42	327	40.1	10.53	1.00	4.09	32.0	4.95, 0.00, 0.00	40.1	0.75
	63-77	15	103	43.0	7.10	1.00	4.09	40.6	0.00, 3.83, 0.00	43.0	0.85
	78-101	24	194	43.6	5.51	1.00	3.03	30.8	0.98, 5.98, 3.89	43.6	0.88

Summary of Optimal TLS Group Partition using 5 Groups
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Analysis of TLS Group 5 Chain Segments (overall rmsd_b=2.81 and residual=0.13)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-22	22	159	39.0	4.31	1.00	2.51	33.9	6.58, 2.45, 0.00	39.0	0.90
	23-47	25	185	42.2	12.31	1.00	3.04	29.1	9.58, 2.88, 0.00	42.2	0.72
	48-68	21	167	40.1	8.24	1.00	4.03	36.9	3.84, 0.00, 0.00	40.1	0.80
	69-77	9	65	39.0	5.52	1.00	2.93	30.2	12.04, 0.00, 2.48	39.0	0.87
	78-101	24	194	43.6	5.51	1.00	3.03	30.8	0.98, 5.98, 3.89	43.6	0.88

Summary of Optimal TLS Group Partition using 6 Groups
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Analysis of TLS Group 6 Chain Segments (overall rmsd_b=2.56 and residual=0.11)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-22	22	159	39.0	4.31	1.00	2.51	33.9	6.58, 2.45, 0.00	39.0	0.90
	23-46	24	177	42.9	12.21	1.00	3.06	29.4	9.93, 2.79, 0.00	42.9	0.72
	47-61	15	128	35.7	6.30	1.00	3.44	32.4	18.47, 0.00, 0.00	35.7	0.85
	62-74	13	89	45.1	6.68	1.00	2.45	41.5	0.00, 39.39, 0.00	45.1	0.84
	75-83	9	72	42.5	7.53	1.00	3.49	38.0	0.00, 18.82, 0.00	42.5	0.82
	84-101	18	145	43.2	4.69	1.00	2.50	38.9	7.41, 0.00, 2.53	43.2	0.90

Summary of Optimal TLS Group Partition using 7 Groups
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Analysis of TLS Group 7 Chain Segments (overall rmsd_b=2.35 and residual=0.09)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-8	8	60	41.2	4.62	1.00	2.00	39.3	0.00, 16.88, 0.00	41.2	0.89
	9-24	16	119	41.2	8.69	1.00	2.10	33.0	14.88, 4.22, 0.00	41.2	0.81
	25-48	24	174	39.9	11.28	1.00	2.79	27.9	0.00, 3.86, 10.91	39.9	0.75
	49-61	13	111	36.4	6.21	1.00	3.59	34.0	16.02, 0.00, 0.00	36.4	0.86
	62-74	13	89	45.1	6.68	1.00	2.45	41.5	0.00, 39.39, 0.00	45.1	0.84
	75-83	9	72	42.5	7.53	1.00	3.49	38.0	0.00, 18.82, 0.00	42.5	0.82
	84-101	18	145	43.2	4.69	1.00	2.50	38.9	7.41, 0.00, 2.53	43.2	0.90

Summary of Optimal TLS Group Partition using 8 Groups
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Analysis of TLS Group 8 Chain Segments (overall rmsd_b=2.18 and residual=0.08)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-8	8	60	41.2	4.62	1.00	2.00	39.3	0.00, 16.88, 0.00	41.2	0.89
	9-24	16	119	41.2	8.69	1.00	2.10	33.0	14.88, 4.22, 0.00	41.2	0.81
	25-38	14	100	45.5	11.78	1.00	2.56	-43.0	0.00, 0.76, 9.88	45.5	0.74
	39-50	12	97	31.3	4.16	1.00	2.73	28.2	19.30, 0.00, 0.00	31.3	0.88
	51-68	18	135	42.5	6.74	1.00	3.28	30.9	4.62, 2.54, 0.00	42.5	0.84
	69-77	9	65	39.0	5.52	1.00	2.93	30.2	12.04, 0.00, 2.48	39.0	0.87
	78-83	6	49	44.8	7.28	1.00	2.36	41.5	0.00, 22.39, 0.00	44.8	0.83
	84-101	18	145	43.2	4.69	1.00	2.50	38.9	7.41, 0.00, 2.53	43.2	0.90

Summary of Optimal TLS Group Partition using 9 Groups
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Analysis of TLS Group 9 Chain Segments (overall rmsd_b=2.06 and residual=0.07)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-8	8	60	41.2	4.62	1.00	2.00	39.3	0.00, 16.88, 0.00	41.2	0.89
	9-24	16	119	41.2	8.69	1.00	2.10	33.0	14.88, 4.22, 0.00	41.2	0.81
	25-38	14	100	45.5	11.78	1.00	2.56	-43.0	0.00, 0.76, 9.88	45.5	0.74
	39-50	12	97	31.3	4.16	1.00	2.73	28.2	19.30, 0.00, 0.00	31.3	0.88
	51-61	11	88	38.6	4.48	1.00	1.82	31.3	9.75, 1.65, 0.00	38.6	0.88
	62-69	8	55	49.8	3.04	1.00	1.57	46.3	32.67, 4.35, 0.00	49.8	0.94
	70-77	8	57	37.6	4.20	1.00	2.42	35.2	0.00, 8.71, 0.00	37.6	0.90
	78-83	6	49	44.8	7.28	1.00	2.36	41.5	0.00, 22.39, 0.00	44.8	0.83
	84-101	18	145	43.2	4.69	1.00	2.50	38.9	7.41, 0.00, 2.53	43.2	0.90

Summary of Optimal TLS Group Partition using 10 Groups
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Analysis of TLS Group 10 Chain Segments (overall rmsd_b=1.94 and residual=0.06)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-8	8	60	41.2	4.62	1.00	2.00	39.3	0.00, 16.88, 0.00	41.2	0.89
	9-21	13	93	37.4	3.38	1.00	1.81	33.6	16.49, 0.00, 2.95	37.4	0.91
	22-27	6	45	59.1	8.41	1.00	2.29	56.8	0.00, 23.71, 0.00	59.1	0.84
	28-39	12	88	40.4	7.43	1.00	2.71	14.6	9.18, 2.73, 0.00	40.4	0.82
	40-50	11	90	31.0	4.14	1.00	2.66	28.6	0.00, 21.37, 0.00	31.0	0.88
	51-61	11	88	38.6	4.48	1.00	1.82	31.3	9.75, 1.65, 0.00	38.6	0.88
	62-69	8	55	49.8	3.04	1.00	1.57	46.3	32.67, 4.35, 0.00	49.8	0.94
	70-77	8	57	37.6	4.20	1.00	2.42	35.2	0.00, 8.71, 0.00	37.6	0.90
	78-83	6	49	44.8	7.28	1.00	2.36	41.5	0.00, 22.39, 0.00	44.8	0.83
	84-101	18	145	43.2	4.69	1.00	2.50	38.9	7.41, 0.00, 2.53	43.2	0.90

Summary of Optimal TLS Group Partition using 11 Groups
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Analysis of TLS Group 11 Chain Segments (overall rmsd_b=1.83 and residual=0.05)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-8	8	60	41.2	4.62	1.00	2.00	39.3	0.00, 16.88, 0.00	41.2	0.89
	9-21	13	93	37.4	3.38	1.00	1.81	33.6	16.49, 0.00, 2.95	37.4	0.91
	22-27	6	45	59.1	8.41	1.00	2.29	56.8	0.00, 23.71, 0.00	59.1	0.84
	28-39	12	88	40.4	7.43	1.00	2.71	14.6	9.18, 2.73, 0.00	40.4	0.82
	40-50	11	90	31.0	4.14	1.00	2.66	28.6	0.00, 21.37, 0.00	31.0	0.88
	51-61	11	88	38.6	4.48	1.00	1.82	31.3	9.75, 1.65, 0.00	38.6	0.88
	62-69	8	55	49.8	3.04	1.00	1.57	46.3	32.67, 4.35, 0.00	49.8	0.94
	70-76	7	52	36.9	3.56	1.00	2.39	35.0	0.00, 6.82, 0.00	36.9	0.92
	77-81	5	41	47.0	6.49	1.00	3.24	43.2	0.00, 30.45, 0.00	47.0	0.87
	82-94	13	101	42.0	3.49	1.00	2.09	39.5	13.63, 0.00, 0.00	42.0	0.93
	95-101	7	57	44.1	6.24	1.00	1.62	36.1	23.72, 1.41, 0.00	44.1	0.83

Summary of Optimal TLS Group Partition using 12 Groups
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Analysis of TLS Group 12 Chain Segments (overall rmsd_b=1.72 and residual=0.05)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-8	8	60	41.2	4.62	1.00	2.00	39.3	0.00, 16.88, 0.00	41.2	0.89
	9-21	13	93	37.4	3.38	1.00	1.81	33.6	16.49, 0.00, 2.95	37.4	0.91
	22-27	6	45	59.1	8.41	1.00	2.29	56.8	0.00, 23.71, 0.00	59.1	0.84
	28-39	12	88	40.4	7.43	1.00	2.71	14.6	9.18, 2.73, 0.00	40.4	0.82
	40-50	11	90	31.0	4.14	1.00	2.66	28.6	0.00, 21.37, 0.00	31.0	0.88
	51-61	11	88	38.6	4.48	1.00	1.82	31.3	9.75, 1.65, 0.00	38.6	0.88
	62-69	8	55	49.8	3.04	1.00	1.57	46.3	32.67, 4.35, 0.00	49.8	0.94
	70-77	8	57	37.6	4.20	1.00	2.42	35.2	0.00, 8.71, 0.00	37.6	0.90
	78-82	5	42	46.1	6.94	1.00	2.38	43.2	0.00, 23.54, 0.00	46.1	0.84
	83-87	5	40	39.9	3.46	1.00	1.64	38.0	26.41, 0.00, 0.00	39.9	0.91
	88-96	9	67	44.8	3.64	1.00	1.25	40.9	0.00, 11.01, 0.00	44.8	0.92
	97-101	5	45	42.8	5.84	1.00	1.45	40.4	0.00, 0.00, 0.00	42.8	0.84

Summary of Optimal TLS Group Partition using 13 Groups
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Analysis of TLS Group 13 Chain Segments (overall rmsd_b=1.63 and residual=0.04)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-8	8	60	41.2	4.62	1.00	2.00	39.3	0.00, 16.88, 0.00	41.2	0.89
	9-21	13	93	37.4	3.38	1.00	1.81	33.6	16.49, 0.00, 2.95	37.4	0.91
	22-27	6	45	59.1	8.41	1.00	2.29	56.8	0.00, 23.71, 0.00	59.1	0.84
	28-36	9	67	41.5	7.84	1.00	2.25	39.2	0.00, 7.25, 0.00	41.5	0.80
	37-43	7	53	34.1	4.12	1.00	2.09	29.6	27.32, 0.00, 5.78	34.1	0.88
	44-50	7	58	30.4	4.67	1.00	2.29	27.7	0.00, 23.93, 0.00	30.4	0.85
	51-61	11	88	38.6	4.48	1.00	1.82	31.3	9.75, 1.65, 0.00	38.6	0.88
	62-69	8	55	49.8	3.04	1.00	1.57	46.3	32.67, 4.35, 0.00	49.8	0.94
	70-77	8	57	37.6	4.20	1.00	2.42	35.2	0.00, 8.71, 0.00	37.6	0.90
	78-82	5	42	46.1	6.94	1.00	2.38	43.2	0.00, 23.54, 0.00	46.1	0.84
	83-87	5	40	39.9	3.46	1.00	1.64	38.0	26.41, 0.00, 0.00	39.9	0.91
	88-96	9	67	44.8	3.64	1.00	1.25	40.9	0.00, 11.01, 0.00	44.8	0.92
	97-101	5	45	42.8	5.84	1.00	1.45	40.4	0.00, 0.00, 0.00	42.8	0.84

Summary of Optimal TLS Group Partition using 14 Groups
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Analysis of TLS Group 14 Chain Segments (overall rmsd_b=1.54 and residual=0.04)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-7	7	54	41.7	4.51	1.00	1.93	39.8	0.00, 15.73, 0.00	41.7	0.89
	8-13	6	45	37.3	2.83	1.00	1.17	34.4	12.89, 0.00, 0.00	37.3	0.92
	14-21	8	54	37.4	3.68	1.00	1.41	33.9	21.85, 0.00, 5.37	37.4	0.90
	22-27	6	45	59.1	8.41	1.00	2.29	56.8	0.00, 23.71, 0.00	59.1	0.84
	28-36	9	67	41.5	7.84	1.00	2.25	39.2	0.00, 7.25, 0.00	41.5	0.80
	37-43	7	53	34.1	4.12	1.00	2.09	29.6	27.32, 0.00, 5.78	34.1	0.88
	44-50	7	58	30.4	4.67	1.00	2.29	27.7	0.00, 23.93, 0.00	30.4	0.85
	51-61	11	88	38.6	4.48	1.00	1.82	31.3	9.75, 1.65, 0.00	38.6	0.88
	62-69	8	55	49.8	3.04	1.00	1.57	46.3	32.67, 4.35, 0.00	49.8	0.94
	70-77	8	57	37.6	4.20	1.00	2.42	35.2	0.00, 8.71, 0.00	37.6	0.90
	78-82	5	42	46.1	6.94	1.00	2.38	43.2	0.00, 23.54, 0.00	46.1	0.84
	83-87	5	40	39.9	3.46	1.00	1.64	38.0	26.41, 0.00, 0.00	39.9	0.91
	88-96	9	67	44.8	3.64	1.00	1.25	40.9	0.00, 11.01, 0.00	44.8	0.92
	97-101	5	45	42.8	5.84	1.00	1.45	40.4	0.00, 0.00, 0.00	42.8	0.84

Summary of Optimal TLS Group Partition using 15 Groups
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Analysis of TLS Group 15 Chain Segments (overall rmsd_b=1.47 and residual=0.04)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-7	7	54	41.7	4.51	1.00	1.93	39.8	0.00, 15.73, 0.00	41.7	0.89
	8-13	6	45	37.3	2.83	1.00	1.17	34.4	12.89, 0.00, 0.00	37.3	0.92
	14-21	8	54	37.4	3.68	1.00	1.41	33.9	21.85, 0.00, 5.37	37.4	0.90
	22-27	6	45	59.1	8.41	1.00	2.29	56.8	0.00, 23.71, 0.00	59.1	0.84
	28-33	6	43	46.3	4.23	1.00	1.39	44.4	0.00, 10.34, 0.00	46.3	0.90
	34-39	6	45	34.8	5.14	1.00	2.67	24.9	0.00, 20.33, 15.88	34.8	0.86
	40-45	6	44	32.2	2.73	1.00	1.80	27.8	30.06, 0.00, 4.70	32.2	0.93
	46-50	5	46	29.8	4.85	1.00	1.75	25.1	16.66, 0.00, 2.93	29.8	0.82
	51-61	11	88	38.6	4.48	1.00	1.82	31.3	9.75, 1.65, 0.00	38.6	0.88
	62-69	8	55	49.8	3.04	1.00	1.57	46.3	32.67, 4.35, 0.00	49.8	0.94
	70-77	8	57	37.6	4.20	1.00	2.42	35.2	0.00, 8.71, 0.00	37.6	0.90
	78-82	5	42	46.1	6.94	1.00	2.38	43.2	0.00, 23.54, 0.00	46.1	0.84
	83-87	5	40	39.9	3.46	1.00	1.64	38.0	26.41, 0.00, 0.00	39.9	0.91
	88-96	9	67	44.8	3.64	1.00	1.25	40.9	0.00, 11.01, 0.00	44.8	0.92
	97-101	5	45	42.8	5.84	1.00	1.45	40.4	0.00, 0.00, 0.00	42.8	0.84

Summary of Optimal TLS Group Partition using 16 Groups
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Analysis of TLS Group 16 Chain Segments (overall rmsd_b=1.43 and residual=0.03)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-7	7	54	41.7	4.51	1.00	1.93	39.8	0.00, 15.73, 0.00	41.7	0.89
	8-13	6	45	37.3	2.83	1.00	1.17	34.4	12.89, 0.00, 0.00	37.3	0.92
	14-21	8	54	37.4	3.68	1.00	1.41	33.9	21.85, 0.00, 5.37	37.4	0.90
	22-26	5	41	58.9	8.75	1.00	2.13	56.5	0.00, 25.35, 0.00	58.9	0.83
	27-32	6	41	48.4	6.01	1.00	1.42	46.1	11.34, 0.00, 0.00	48.4	0.87
	33-38	6	44	35.8	5.80	1.00	2.51	23.8	0.00, 10.54, 18.67	35.8	0.84
	39-44	6	47	32.7	2.83	1.00	1.68	27.4	25.38, 0.00, 5.72	32.7	0.92
	45-49	5	41	29.3	4.77	1.00	1.85	27.5	25.49, 0.00, 0.00	29.3	0.83
	50-54	5	41	34.4	2.32	1.00	1.77	33.5	11.24, 0.00, 0.00	34.4	0.95
	55-63	9	73	42.9	5.15	1.00	1.65	39.2	0.00, 13.89, 0.00	42.9	0.86
	64-70	7	43	49.0	4.03	1.00	1.99	45.9	0.00, 41.71, 0.00	49.0	0.92
	71-76	6	47	36.3	3.24	1.00	2.34	35.8	0.00, 2.14, 0.00	36.3	0.92
	77-81	5	41	47.0	6.49	1.00	3.24	43.2	0.00, 30.45, 0.00	47.0	0.87
	82-87	6	46	39.8	3.28	1.00	2.23	39.8	0.00, 0.00, 0.00	39.8	0.92
	88-96	9	67	44.8	3.64	1.00	1.25	40.9	0.00, 11.01, 0.00	44.8	0.92
	97-101	5	45	42.8	5.84	1.00	1.45	40.4	0.00, 0.00, 0.00	42.8	0.84

26 Mar 2010

JobID: TLSMD7771_YeybFuRM

TLSMD Version 1.4.1 Released 11 February 2010