4HVP: Chain B TLS Analysis

26 Mar 2010

JobID: TLSMD7763_hYEdDgTO

TLSMD Version 1.4.1

4HVP: Chain B TLS Analysis

Chain B 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 B

# 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
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Analysis of TLS Group 1 Chain Segments (overall rmsd_b=5.41 and residual=0.46)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-99	99	758	15.4	8.36	1.00	5.54	5.6	0.00, 5.57, 3.33	15.4	0.60

Summary of Optimal TLS Group Partition using 2 Groups
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Analysis of TLS Group 2 Chain Segments (overall rmsd_b=4.34 and residual=0.30)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-24	24	193	16.8	9.83	1.00	4.61	1.4	17.29, 2.97, 0.00	16.8	0.54
	25-99	75	565	14.9	7.73	1.00	5.03	5.7	6.87, 3.08, 0.00	14.9	0.61

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=4.07 and residual=0.26)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-24	24	193	16.8	9.83	1.00	4.61	1.4	17.29, 2.97, 0.00	16.8	0.54
	25-76	52	394	16.7	8.05	1.00	5.33	6.7	0.00, 3.69, 7.12	16.7	0.63
	77-99	23	171	10.7	4.80	1.00	3.34	4.8	8.04, 1.19, 0.00	10.7	0.68

Summary of Optimal TLS Group Partition using 4 Groups
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Analysis of TLS Group 4 Chain Segments (overall rmsd_b=3.86 and residual=0.24)
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	73	12.6	8.52	1.00	5.37	6.4	20.47, 0.00, 0.00	12.6	0.54
	9-30	22	160	16.7	9.90	1.00	3.53	3.3	11.90, 5.37, 0.00	16.7	0.50
	31-64	34	269	18.0	8.40	1.00	4.93	6.0	15.35, 6.23, 0.00	18.0	0.64
	65-99	35	256	12.6	5.77	1.00	3.89	8.2	6.11, 1.71, 0.00	12.6	0.67

Summary of Optimal TLS Group Partition using 5 Groups
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Analysis of TLS Group 5 Chain Segments (overall rmsd_b=3.62 and residual=0.21)
Input Structure							TLS Predictions
Color	Segment	Residues	Atoms	<B>	B_rmsd	<Aniso>	RMSD B	T^r `B`	eval(L) `DEG²`	<B>	<Aniso>
	1-23	23	185	17.3	9.76	1.00	4.68	2.5	17.43, 3.04, 0.00	17.3	0.55
	24-52	29	211	17.2	9.12	1.00	4.94	5.0	9.48, 3.47, 0.00	17.2	0.55
	53-62	10	92	14.3	7.75	1.00	4.10	7.9	22.09, 1.71, 0.00	14.3	0.58
	63-80	18	124	15.9	5.79	1.00	3.40	12.7	0.00, 12.39, 0.00	15.9	0.69
	81-99	19	146	10.6	4.80	1.00	3.19	5.4	7.49, 0.00, 2.59	10.6	0.68

Summary of Optimal TLS Group Partition using 6 Groups
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Analysis of TLS Group 6 Chain Segments (overall rmsd_b=3.38 and residual=0.18)
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	73	12.6	8.52	1.00	5.37	6.4	20.47, 0.00, 0.00	12.6	0.54
	9-30	22	160	16.7	9.90	1.00	3.53	3.3	11.90, 5.37, 0.00	16.7	0.50
	31-39	9	71	20.8	9.94	1.00	4.32	8.0	20.50, 12.56, 0.00	20.8	0.56
	40-60	21	167	16.1	7.74	1.00	4.28	4.6	13.34, 4.89, 0.00	16.1	0.61
	61-80	20	141	16.6	6.02	1.00	3.44	12.4	0.00, 15.21, 0.00	16.6	0.70
	81-99	19	146	10.6	4.80	1.00	3.19	5.4	7.49, 0.00, 2.59	10.6	0.68

Summary of Optimal TLS Group Partition using 7 Groups
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Analysis of TLS Group 7 Chain Segments (overall rmsd_b=3.14 and residual=0.16)
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	73	12.6	8.52	1.00	5.37	6.4	20.47, 0.00, 0.00	12.6	0.54
	9-30	22	160	16.7	9.90	1.00	3.53	3.3	11.90, 5.37, 0.00	16.7	0.50
	31-37	7	56	19.4	10.69	1.00	3.38	5.3	57.12, 5.71, 0.00	19.4	0.50
	38-52	15	107	20.1	6.88	1.00	3.61	9.4	12.74, 0.00, 6.00	20.1	0.70
	53-62	10	92	14.3	7.75	1.00	4.10	7.9	22.09, 1.71, 0.00	14.3	0.58
	63-80	18	124	15.9	5.79	1.00	3.40	12.7	0.00, 12.39, 0.00	15.9	0.69
	81-99	19	146	10.6	4.80	1.00	3.19	5.4	7.49, 0.00, 2.59	10.6	0.68

Summary of Optimal TLS Group Partition using 8 Groups
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Analysis of TLS Group 8 Chain Segments (overall rmsd_b=2.97 and residual=0.14)
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	62	13.0	8.85	1.00	3.24	-2.7	41.88, 0.00, 1.78	13.0	0.49
	8-20	13	101	20.4	9.20	1.00	3.21	3.0	19.76, 3.14, 0.00	20.4	0.60
	21-32	12	84	9.8	6.77	1.00	2.48	2.6	16.15, 2.79, 0.00	9.8	0.47
	33-37	5	42	23.2	9.54	1.00	3.16	6.2	58.81, 9.34, 0.00	23.2	0.62
	38-52	15	107	20.1	6.88	1.00	3.61	9.4	12.74, 0.00, 6.00	20.1	0.70
	53-62	10	92	14.3	7.75	1.00	4.10	7.9	22.09, 1.71, 0.00	14.3	0.58
	63-80	18	124	15.9	5.79	1.00	3.40	12.7	0.00, 12.39, 0.00	15.9	0.69
	81-99	19	146	10.6	4.80	1.00	3.19	5.4	7.49, 0.00, 2.59	10.6	0.68

Summary of Optimal TLS Group Partition using 9 Groups
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Analysis of TLS Group 9 Chain Segments (overall rmsd_b=2.83 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>
	1-7	7	62	13.0	8.85	1.00	3.24	-2.7	41.88, 0.00, 1.78	13.0	0.49
	8-20	13	101	20.4	9.20	1.00	3.21	3.0	19.76, 3.14, 0.00	20.4	0.60
	21-29	9	62	9.8	7.34	1.00	2.46	2.2	16.50, 1.52, 0.00	9.8	0.46
	30-35	6	48	15.8	10.17	1.00	2.86	4.8	69.82, 7.41, 0.00	15.8	0.47
	36-41	6	44	27.4	4.73	1.00	2.10	23.7	23.28, 0.00, 0.00	27.4	0.85
	42-52	11	79	17.4	5.34	1.00	2.90	11.8	30.07, 2.52, 0.00	17.4	0.74
	53-62	10	92	14.3	7.75	1.00	4.10	7.9	22.09, 1.71, 0.00	14.3	0.58
	63-80	18	124	15.9	5.79	1.00	3.40	12.7	0.00, 12.39, 0.00	15.9	0.69
	81-99	19	146	10.6	4.80	1.00	3.19	5.4	7.49, 0.00, 2.59	10.6	0.68

Summary of Optimal TLS Group Partition using 10 Groups
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Analysis of TLS Group 10 Chain Segments (overall rmsd_b=2.70 and residual=0.12)
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	62	13.0	8.85	1.00	3.24	-2.7	41.88, 0.00, 1.78	13.0	0.49
	8-20	13	101	20.4	9.20	1.00	3.21	3.0	19.76, 3.14, 0.00	20.4	0.60
	21-29	9	62	9.8	7.34	1.00	2.46	2.2	16.50, 1.52, 0.00	9.8	0.46
	30-35	6	48	15.8	10.17	1.00	2.86	4.8	69.82, 7.41, 0.00	15.8	0.47
	36-41	6	44	27.4	4.73	1.00	2.10	23.7	23.28, 0.00, 0.00	27.4	0.85
	42-52	11	79	17.4	5.34	1.00	2.90	11.8	30.07, 2.52, 0.00	17.4	0.74
	53-62	10	92	14.3	7.75	1.00	4.10	7.9	22.09, 1.71, 0.00	14.3	0.58
	63-80	18	124	15.9	5.79	1.00	3.40	12.7	0.00, 12.39, 0.00	15.9	0.69
	81-93	13	101	9.8	4.75	1.00	2.31	4.2	11.60, 4.58, 0.00	9.8	0.62
	94-99	6	45	12.3	4.43	1.00	2.28	8.5	40.58, 0.00, 0.00	12.3	0.70

Summary of Optimal TLS Group Partition using 11 Groups
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Analysis of TLS Group 11 Chain Segments (overall rmsd_b=2.60 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>
	1-7	7	62	13.0	8.85	1.00	3.24	-2.7	41.88, 0.00, 1.78	13.0	0.49
	8-13	6	48	12.3	4.82	1.00	2.75	10.4	18.05, 0.00, 0.00	12.3	0.69
	14-20	7	53	27.7	5.27	1.00	2.90	23.6	30.13, 0.00, 0.01	27.7	0.82
	21-29	9	62	9.8	7.34	1.00	2.46	2.2	16.50, 1.52, 0.00	9.8	0.46
	30-35	6	48	15.8	10.17	1.00	2.86	4.8	69.82, 7.41, 0.00	15.8	0.47
	36-41	6	44	27.4	4.73	1.00	2.10	23.7	23.28, 0.00, 0.00	27.4	0.85
	42-52	11	79	17.4	5.34	1.00	2.90	11.8	30.07, 2.52, 0.00	17.4	0.74
	53-62	10	92	14.3	7.75	1.00	4.10	7.9	22.09, 1.71, 0.00	14.3	0.58
	63-80	18	124	15.9	5.79	1.00	3.40	12.7	0.00, 12.39, 0.00	15.9	0.69
	81-93	13	101	9.8	4.75	1.00	2.31	4.2	11.60, 4.58, 0.00	9.8	0.62
	94-99	6	45	12.3	4.43	1.00	2.28	8.5	40.58, 0.00, 0.00	12.3	0.70

Summary of Optimal TLS Group Partition using 12 Groups
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Analysis of TLS Group 12 Chain Segments (overall rmsd_b=2.52 and residual=0.10)
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	62	13.0	8.85	1.00	3.24	-2.7	41.88, 0.00, 1.78	13.0	0.49
	8-13	6	48	12.3	4.82	1.00	2.75	10.4	18.05, 0.00, 0.00	12.3	0.69
	14-20	7	53	27.7	5.27	1.00	2.90	23.6	30.13, 0.00, 0.01	27.7	0.82
	21-29	9	62	9.8	7.34	1.00	2.46	2.2	16.50, 1.52, 0.00	9.8	0.46
	30-35	6	48	15.8	10.17	1.00	2.86	4.8	69.82, 7.41, 0.00	15.8	0.47
	36-41	6	44	27.4	4.73	1.00	2.10	23.7	23.28, 0.00, 0.00	27.4	0.85
	42-52	11	79	17.4	5.34	1.00	2.90	11.8	30.07, 2.52, 0.00	17.4	0.74
	53-60	8	75	12.5	7.17	1.00	3.33	6.9	31.80, 1.92, 0.00	12.5	0.56
	61-65	5	40	21.8	4.08	1.00	1.97	19.0	38.64, 2.72, 0.00	21.8	0.84
	66-80	15	101	14.6	5.41	1.00	3.13	11.4	11.92, 0.00, 0.00	14.6	0.67
	81-93	13	101	9.8	4.75	1.00	2.31	4.2	11.60, 4.58, 0.00	9.8	0.62
	94-99	6	45	12.3	4.43	1.00	2.28	8.5	40.58, 0.00, 0.00	12.3	0.70

Summary of Optimal TLS Group Partition using 13 Groups
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Analysis of TLS Group 13 Chain Segments (overall rmsd_b=2.42 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>
	1-7	7	62	13.0	8.85	1.00	3.24	-2.7	41.88, 0.00, 1.78	13.0	0.49
	8-13	6	48	12.3	4.82	1.00	2.75	10.4	18.05, 0.00, 0.00	12.3	0.69
	14-20	7	53	27.7	5.27	1.00	2.90	23.6	30.13, 0.00, 0.01	27.7	0.82
	21-29	9	62	9.8	7.34	1.00	2.46	2.2	16.50, 1.52, 0.00	9.8	0.46
	30-35	6	48	15.8	10.17	1.00	2.86	4.8	69.82, 7.41, 0.00	15.8	0.47
	36-41	6	44	27.4	4.73	1.00	2.10	23.7	23.28, 0.00, 0.00	27.4	0.85
	42-52	11	79	17.4	5.34	1.00	2.90	11.8	30.07, 2.52, 0.00	17.4	0.74
	53-60	8	75	12.5	7.17	1.00	3.33	6.9	31.80, 1.92, 0.00	12.5	0.56
	61-65	5	40	21.8	4.08	1.00	1.97	19.0	38.64, 2.72, 0.00	21.8	0.84
	66-74	9	61	16.5	5.30	1.00	2.75	12.8	0.00, 20.45, 0.00	16.5	0.74
	75-80	6	40	11.7	4.20	1.00	1.55	9.7	0.00, 13.82, 0.00	11.7	0.64
	81-93	13	101	9.8	4.75	1.00	2.31	4.2	11.60, 4.58, 0.00	9.8	0.62
	94-99	6	45	12.3	4.43	1.00	2.28	8.5	40.58, 0.00, 0.00	12.3	0.70

Summary of Optimal TLS Group Partition using 14 Groups
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Analysis of TLS Group 14 Chain Segments (overall rmsd_b=2.34 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>
	1-7	7	62	13.0	8.85	1.00	3.24	-2.7	41.88, 0.00, 1.78	13.0	0.49
	8-13	6	48	12.3	4.82	1.00	2.75	10.4	18.05, 0.00, 0.00	12.3	0.69
	14-20	7	53	27.7	5.27	1.00	2.90	23.6	30.13, 0.00, 0.01	27.7	0.82
	21-29	9	62	9.8	7.34	1.00	2.46	2.2	16.50, 1.52, 0.00	9.8	0.46
	30-35	6	48	15.8	10.17	1.00	2.86	4.8	69.82, 7.41, 0.00	15.8	0.47
	36-41	6	44	27.4	4.73	1.00	2.10	23.7	23.28, 0.00, 0.00	27.4	0.85
	42-47	6	55	18.9	5.28	1.00	2.44	15.8	37.68, 0.00, 0.00	18.9	0.75
	48-54	7	43	11.8	3.95	1.00	3.26	10.9	0.00, 11.38, 0.00	11.8	0.79
	55-60	6	56	13.6	7.83	1.00	3.18	6.1	32.40, 6.13, 0.00	13.6	0.53
	61-65	5	40	21.8	4.08	1.00	1.97	19.0	38.64, 2.72, 0.00	21.8	0.84
	66-74	9	61	16.5	5.30	1.00	2.75	12.8	0.00, 20.45, 0.00	16.5	0.74
	75-80	6	40	11.7	4.20	1.00	1.55	9.7	0.00, 13.82, 0.00	11.7	0.64
	81-93	13	101	9.8	4.75	1.00	2.31	4.2	11.60, 4.58, 0.00	9.8	0.62
	94-99	6	45	12.3	4.43	1.00	2.28	8.5	40.58, 0.00, 0.00	12.3	0.70

Summary of Optimal TLS Group Partition using 15 Groups
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Analysis of TLS Group 15 Chain Segments (overall rmsd_b=2.29 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>
	1-6	6	53	12.1	7.85	1.00	2.29	8.9	38.08, 0.00, 0.00	12.1	0.46
	7-11	5	42	12.3	7.59	1.00	4.55	6.4	21.24, 13.33, 0.00	12.3	0.56
	12-17	6	42	23.8	7.15	1.00	3.15	-2.4	24.89, 0.00, 2.87	23.8	0.72
	18-24	7	56	19.4	10.67	1.00	2.19	15.3	49.44, 0.00, 0.00	19.4	0.51
	25-30	6	40	8.5	4.58	1.00	2.07	-3.2	17.13, 1.64, 0.00	8.5	0.58
	31-35	5	40	16.2	10.87	1.00	2.74	-9.0	88.03, 1.89, 0.00	16.2	0.46
	36-41	6	44	27.4	4.73	1.00	2.10	23.7	23.28, 0.00, 0.00	27.4	0.85
	42-47	6	55	18.9	5.28	1.00	2.44	15.8	37.68, 0.00, 0.00	18.9	0.75
	48-54	7	43	11.8	3.95	1.00	3.26	10.9	0.00, 11.38, 0.00	11.8	0.79
	55-60	6	56	13.6	7.83	1.00	3.18	6.1	32.40, 6.13, 0.00	13.6	0.53
	61-65	5	40	21.8	4.08	1.00	1.97	19.0	38.64, 2.72, 0.00	21.8	0.84
	66-74	9	61	16.5	5.30	1.00	2.75	12.8	0.00, 20.45, 0.00	16.5	0.74
	75-80	6	40	11.7	4.20	1.00	1.55	9.7	0.00, 13.82, 0.00	11.7	0.64
	81-93	13	101	9.8	4.75	1.00	2.31	4.2	11.60, 4.58, 0.00	9.8	0.62
	94-99	6	45	12.3	4.43	1.00	2.28	8.5	40.58, 0.00, 0.00	12.3	0.70

Summary of Optimal TLS Group Partition using 16 Groups
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Analysis of TLS Group 16 Chain Segments (overall rmsd_b=2.25 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>
	1-6	6	53	12.1	7.85	1.00	2.29	8.9	38.08, 0.00, 0.00	12.1	0.46
	7-11	5	42	12.3	7.59	1.00	4.55	6.4	21.24, 13.33, 0.00	12.3	0.56
	12-17	6	42	23.8	7.15	1.00	3.15	-2.4	24.89, 0.00, 2.87	23.8	0.72
	18-24	7	56	19.4	10.67	1.00	2.19	15.3	49.44, 0.00, 0.00	19.4	0.51
	25-30	6	40	8.5	4.58	1.00	2.07	-3.2	17.13, 1.64, 0.00	8.5	0.58
	31-35	5	40	16.2	10.87	1.00	2.74	-9.0	88.03, 1.89, 0.00	16.2	0.46
	36-41	6	44	27.4	4.73	1.00	2.10	23.7	23.28, 0.00, 0.00	27.4	0.85
	42-47	6	55	18.9	5.28	1.00	2.44	15.8	37.68, 0.00, 0.00	18.9	0.75
	48-54	7	43	11.8	3.95	1.00	3.26	10.9	0.00, 11.38, 0.00	11.8	0.79
	55-60	6	56	13.6	7.83	1.00	3.18	6.1	32.40, 6.13, 0.00	13.6	0.53
	61-65	5	40	21.8	4.08	1.00	1.97	19.0	38.64, 2.72, 0.00	21.8	0.84
	66-74	9	61	16.5	5.30	1.00	2.75	12.8	0.00, 20.45, 0.00	16.5	0.74
	75-80	6	40	11.7	4.20	1.00	1.55	9.7	0.00, 13.82, 0.00	11.7	0.64
	81-86	6	42	11.1	5.69	1.00	2.10	5.3	16.54, 0.00, 1.85	11.1	0.58
	87-93	7	59	8.9	3.70	1.00	2.25	-6.3	14.62, 0.00, 0.95	8.9	0.65
	94-99	6	45	12.3	4.43	1.00	2.28	8.5	40.58, 0.00, 0.00	12.3	0.70

26 Mar 2010

JobID: TLSMD7763_hYEdDgTO

TLSMD Version 1.4.1 Released 11 February 2010